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 3iqi_1_X DATA FIRST_RESID 2 DATA SEQUENCE AIYADNSYSI GNTPLVRLKH FGHNGNVVVK IEGRNPSYSV XCRIGANMVW DATA SEQUENCE QAEKDGTLTK GKEIVDATSG NTGIALAYVA AARGYKITLT MPETMSLERK DATA SEQUENCE RLLCGLGVNL VLTEGAKGMK GAIAKAEEIV ASDPSRYVML KQFENPANPQ DATA SEQUENCE IHRETTGPEI WKDTDGKVDV VVAGVGTGGS ITGISRAIKL DFGKQITSVA DATA SEQUENCE VEPVESPVIS QTLAGEEVKP GPHKIQGIGA GFIPKNLDLS IIDRVETVDS DATA SEQUENCE DTALATARRL MAEEGILAGI SSGAAVAAAD RLAKLPEFAD KLIVVILPSA DATA SEQUENCE SERYLSTALF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.346 177.584 -0.396 0.000 1.274 2 A CA 0.000 51.870 52.037 -0.278 0.000 0.836 2 A CB 0.000 18.827 19.000 -0.288 0.000 0.831 3 I N 1.168 121.533 120.570 -0.341 0.000 2.355 3 I HA 0.388 4.563 4.170 0.008 0.000 0.288 3 I C -1.182 174.768 176.117 -0.278 0.000 0.999 3 I CA -0.443 60.697 61.300 -0.266 0.000 1.163 3 I CB 1.168 39.100 38.000 -0.114 0.000 1.316 3 I HN 0.557 nan 8.210 nan 0.000 0.454 4 Y N 4.200 124.520 120.300 0.033 0.000 2.359 4 Y HA 0.191 4.745 4.550 0.008 0.000 0.330 4 Y C 1.367 177.307 175.900 0.068 0.000 1.143 4 Y CA -0.133 58.005 58.100 0.063 0.000 1.318 4 Y CB 1.010 39.564 38.460 0.157 0.000 1.234 4 Y HN 0.681 nan 8.280 nan 0.000 0.522 5 A N 1.963 124.880 122.820 0.162 0.000 2.015 5 A HA -0.050 4.275 4.320 0.008 0.000 0.219 5 A C 0.232 177.973 177.584 0.262 0.000 1.163 5 A CA 1.869 53.975 52.037 0.116 0.000 0.646 5 A CB -0.646 18.320 19.000 -0.056 0.000 0.806 5 A HN 0.865 nan 8.150 nan 0.000 0.448 6 D N -5.204 115.467 120.400 0.451 0.000 2.665 6 D HA 0.184 4.829 4.640 0.008 0.000 0.287 6 D C 0.039 176.551 176.300 0.353 0.000 1.266 6 D CA -0.574 53.636 54.000 0.350 0.000 0.830 6 D CB -0.059 40.921 40.800 0.300 0.000 1.356 6 D HN -0.190 nan 8.370 nan 0.000 0.437 7 N N -0.485 118.367 118.700 0.252 0.000 2.364 7 N HA -0.160 4.584 4.740 0.008 0.000 0.183 7 N C 1.537 177.188 175.510 0.235 0.000 1.022 7 N CA 1.626 54.794 53.050 0.196 0.000 0.883 7 N CB -0.187 38.398 38.487 0.163 0.000 0.965 7 N HN 0.472 nan 8.380 nan 0.000 0.438 8 S N -1.006 114.855 115.700 0.269 0.000 2.399 8 S HA -0.149 4.326 4.470 0.008 0.000 0.231 8 S C 1.751 176.461 174.600 0.182 0.000 1.022 8 S CA 0.738 59.028 58.200 0.149 0.000 0.983 8 S CB -0.767 62.365 63.200 -0.113 0.000 0.803 8 S HN 0.382 nan 8.310 nan 0.000 0.480 9 Y N 2.813 123.326 120.300 0.355 0.000 2.571 9 Y HA 0.095 4.650 4.550 0.008 0.000 0.294 9 Y C 2.818 178.565 175.900 -0.254 0.000 1.141 9 Y CA 0.645 58.903 58.100 0.263 0.000 1.308 9 Y CB -0.412 38.208 38.460 0.266 0.000 1.002 9 Y HN 0.541 nan 8.280 nan 0.000 0.551 10 S N 0.448 115.920 115.700 -0.380 0.000 2.593 10 S HA 0.057 4.532 4.470 0.008 0.000 0.217 10 S C 0.655 175.010 174.600 -0.408 0.000 0.966 10 S CA -0.545 57.108 58.200 -0.912 0.000 0.914 10 S CB -1.667 61.184 63.200 -0.581 0.000 0.776 10 S HN 0.376 nan 8.310 nan 0.000 0.523 11 I N -0.117 120.345 120.570 -0.180 0.000 2.872 11 I HA 0.542 4.717 4.170 0.008 0.000 0.291 11 I C 1.170 177.245 176.117 -0.069 0.000 1.216 11 I CA 0.324 61.560 61.300 -0.106 0.000 1.424 11 I CB -0.702 37.268 38.000 -0.050 0.000 1.351 11 I HN 0.425 nan 8.210 nan 0.000 0.592 12 G N 4.108 112.873 108.800 -0.058 0.000 2.542 12 G HA2 -0.321 3.644 3.960 0.008 0.000 0.235 12 G HA3 -0.321 3.644 3.960 0.008 0.000 0.235 12 G C 0.078 174.982 174.900 0.007 0.000 1.286 12 G CA 0.129 45.225 45.100 -0.007 0.000 0.904 12 G HN 1.362 nan 8.290 nan 0.000 0.577 13 N N -0.222 118.502 118.700 0.040 0.000 2.727 13 N HA -0.175 4.570 4.740 0.008 0.000 0.249 13 N C 0.371 175.902 175.510 0.035 0.000 1.048 13 N CA 1.336 54.416 53.050 0.050 0.000 0.714 13 N CB -1.156 37.372 38.487 0.069 0.000 0.959 13 N HN 1.365 nan 8.380 nan 0.000 0.544 14 T N -1.857 112.715 114.554 0.029 0.000 2.909 14 T HA 0.545 4.900 4.350 0.008 0.000 0.289 14 T C -2.114 172.600 174.700 0.023 0.000 1.005 14 T CA -1.458 60.656 62.100 0.022 0.000 1.084 14 T CB 2.008 70.888 68.868 0.020 0.000 0.975 14 T HN -0.081 nan 8.240 nan 0.000 0.509 15 P HA 0.423 nan 4.420 nan 0.000 0.279 15 P C -0.826 176.479 177.300 0.008 0.000 1.252 15 P CA -0.826 62.283 63.100 0.015 0.000 0.811 15 P CB 0.957 32.667 31.700 0.017 0.000 1.035 16 L N 1.418 122.641 121.223 0.000 0.000 2.295 16 L HA 0.487 4.832 4.340 0.008 0.000 0.285 16 L C -0.167 176.698 176.870 -0.009 0.000 1.035 16 L CA -0.988 53.846 54.840 -0.009 0.000 0.806 16 L CB 1.685 43.733 42.059 -0.018 0.000 1.214 16 L HN 0.088 nan 8.230 nan 0.000 0.426 17 V N 3.560 123.468 119.914 -0.010 0.000 2.588 17 V HA 0.400 4.525 4.120 0.008 0.000 0.304 17 V C 0.019 176.107 176.094 -0.011 0.000 1.042 17 V CA -0.760 61.536 62.300 -0.006 0.000 0.877 17 V CB 2.060 33.885 31.823 0.003 0.000 0.996 17 V HN 0.695 nan 8.190 nan 0.000 0.425 18 R N 3.901 124.395 120.500 -0.010 0.000 2.389 18 R HA 0.509 4.854 4.340 0.008 0.000 0.295 18 R C -0.793 175.510 176.300 0.004 0.000 1.075 18 R CA -0.412 55.682 56.100 -0.011 0.000 1.005 18 R CB 0.526 30.815 30.300 -0.020 0.000 0.987 18 R HN 0.666 nan 8.270 nan 0.000 0.452 19 L N 5.008 126.243 121.223 0.021 0.000 2.350 19 L HA 0.204 4.549 4.340 0.008 0.000 0.275 19 L C 1.147 178.039 176.870 0.037 0.000 1.099 19 L CA -0.101 54.784 54.840 0.074 0.000 0.808 19 L CB 1.391 43.540 42.059 0.149 0.000 1.149 19 L HN 0.728 nan 8.230 nan 0.000 0.442 20 K N 0.567 120.956 120.400 -0.018 0.000 2.313 20 K HA 0.092 4.417 4.320 0.008 0.000 0.197 20 K C 0.992 177.376 176.600 -0.360 0.000 1.061 20 K CA 0.343 56.491 56.287 -0.232 0.000 0.980 20 K CB 0.419 32.693 32.500 -0.378 0.000 0.888 20 K HN 0.566 nan 8.250 nan 0.000 0.502 21 H N -0.909 118.189 119.070 0.046 0.000 2.542 21 H HA 0.215 4.776 4.556 0.008 0.000 0.283 21 H C -0.518 174.564 175.328 -0.410 0.000 1.059 21 H CA 0.150 56.101 56.048 -0.161 0.000 1.162 21 H CB 0.217 29.842 29.762 -0.229 0.000 1.539 21 H HN -0.037 nan 8.280 nan 0.000 0.543 22 F N -0.089 119.897 119.950 0.059 0.000 2.603 22 F HA 0.489 5.020 4.527 0.008 0.000 0.317 22 F C 1.077 176.891 175.800 0.024 0.000 1.066 22 F CA -0.121 57.903 58.000 0.040 0.000 0.941 22 F CB 1.806 40.821 39.000 0.025 0.000 1.291 22 F HN 0.216 nan 8.300 nan 0.000 0.472 23 G N 0.972 109.911 108.800 0.231 0.000 2.750 23 G HA2 -0.089 3.876 3.960 0.008 0.000 0.228 23 G HA3 -0.089 3.876 3.960 0.008 0.000 0.228 23 G C -1.781 173.222 174.900 0.171 0.000 1.367 23 G CA -0.425 44.772 45.100 0.162 0.000 0.871 23 G HN 1.187 nan 8.290 nan 0.000 0.560 24 H N 0.807 119.904 119.070 0.045 0.000 2.727 24 H HA 0.559 5.120 4.556 0.009 0.000 0.330 24 H C 0.860 176.202 175.328 0.022 0.000 0.986 24 H CA -0.026 56.040 56.048 0.031 0.000 1.251 24 H CB 0.303 30.088 29.762 0.040 0.000 1.493 24 H HN 0.759 nan 8.280 nan 0.000 0.515 25 N N 3.869 122.381 118.700 -0.315 0.000 2.727 25 N HA -0.168 4.577 4.740 0.008 0.000 0.249 25 N C 0.840 176.256 175.510 -0.157 0.000 1.048 25 N CA 1.647 54.516 53.050 -0.302 0.000 0.714 25 N CB -1.371 36.819 38.487 -0.496 0.000 0.959 25 N HN 1.193 nan 8.380 nan 0.000 0.544 26 G N 0.018 108.768 108.800 -0.083 0.000 2.176 26 G HA2 -0.386 3.579 3.960 0.008 0.000 0.252 26 G HA3 -0.386 3.579 3.960 0.008 0.000 0.252 26 G C 0.781 175.662 174.900 -0.031 0.000 1.024 26 G CA 0.565 45.636 45.100 -0.047 0.000 0.755 26 G HN 0.754 nan 8.290 nan 0.000 0.507 27 N N -0.588 118.102 118.700 -0.016 0.000 2.461 27 N HA 0.144 4.888 4.740 0.008 0.000 0.188 27 N C 0.346 175.859 175.510 0.005 0.000 1.134 27 N CA 0.771 53.823 53.050 0.003 0.000 0.878 27 N CB 0.310 38.819 38.487 0.036 0.000 0.972 27 N HN 0.417 nan 8.380 nan 0.000 0.456 28 V N 1.565 121.485 119.914 0.010 0.000 2.384 28 V HA 0.468 4.593 4.120 0.008 0.000 0.287 28 V C -0.133 175.952 176.094 -0.016 0.000 1.020 28 V CA -1.037 61.260 62.300 -0.005 0.000 0.850 28 V CB 1.496 33.329 31.823 0.016 0.000 0.987 28 V HN 0.179 nan 8.190 nan 0.000 0.436 29 V N 3.924 123.817 119.914 -0.034 0.000 2.823 29 V HA 0.943 5.067 4.120 0.008 0.000 0.312 29 V C -0.447 175.619 176.094 -0.047 0.000 1.072 29 V CA -0.834 61.446 62.300 -0.035 0.000 0.937 29 V CB 2.007 33.811 31.823 -0.032 0.000 1.013 29 V HN 0.814 nan 8.190 nan 0.000 0.430 30 V N 0.864 120.752 119.914 -0.045 0.000 2.628 30 V HA 0.717 4.842 4.120 0.008 0.000 0.306 30 V C -0.386 175.689 176.094 -0.031 0.000 1.045 30 V CA -0.874 61.395 62.300 -0.052 0.000 0.905 30 V CB 1.592 33.372 31.823 -0.073 0.000 0.997 30 V HN 1.142 nan 8.190 nan 0.000 0.436 31 K N 4.138 124.522 120.400 -0.027 0.000 2.263 31 K HA 0.608 4.932 4.320 0.008 0.000 0.272 31 K C -0.786 175.812 176.600 -0.004 0.000 1.033 31 K CA -0.684 55.597 56.287 -0.009 0.000 0.884 31 K CB 1.141 33.640 32.500 -0.002 0.000 1.107 31 K HN 0.846 nan 8.250 nan 0.000 0.460 32 I N 5.224 125.798 120.570 0.007 0.000 2.256 32 I HA 0.066 4.241 4.170 0.008 0.000 0.294 32 I C 0.783 176.916 176.117 0.026 0.000 1.127 32 I CA -0.325 60.984 61.300 0.017 0.000 1.247 32 I CB 0.852 38.865 38.000 0.023 0.000 1.460 32 I HN 0.621 nan 8.210 nan 0.000 0.511 33 E N 4.017 124.233 120.200 0.027 0.000 2.482 33 E HA -0.036 4.319 4.350 0.008 0.000 0.196 33 E C 2.047 178.670 176.600 0.038 0.000 1.047 33 E CA 0.301 56.719 56.400 0.030 0.000 0.869 33 E CB 0.290 30.011 29.700 0.035 0.000 0.836 33 E HN 0.837 nan 8.360 nan 0.000 0.520 34 G N 1.212 110.053 108.800 0.068 0.000 2.470 34 G HA2 -0.239 3.726 3.960 0.008 0.000 0.220 34 G HA3 -0.239 3.726 3.960 0.008 0.000 0.220 34 G C 1.066 176.043 174.900 0.128 0.000 1.121 34 G CA -0.030 45.144 45.100 0.122 0.000 0.766 34 G HN 0.129 nan 8.290 nan 0.000 0.553 35 R N 1.451 121.985 120.500 0.058 0.000 3.266 35 R HA 0.298 4.642 4.340 0.008 0.000 0.224 35 R C -0.612 175.619 176.300 -0.115 0.000 1.525 35 R CA -0.152 55.956 56.100 0.013 0.000 1.364 35 R CB -0.145 30.178 30.300 0.038 0.000 1.276 35 R HN 0.117 nan 8.270 nan 0.000 0.660 36 N N 0.200 118.721 118.700 -0.298 0.000 2.825 36 N HA 0.206 4.951 4.740 0.008 0.000 0.253 36 N C -2.240 172.842 175.510 -0.713 0.000 1.426 36 N CA -1.814 51.012 53.050 -0.373 0.000 0.851 36 N CB 2.172 40.517 38.487 -0.237 0.000 1.470 36 N HN -0.095 nan 8.380 nan 0.000 0.517 37 P HA -0.115 nan 4.420 nan 0.000 0.216 37 P C 0.723 177.445 177.300 -0.963 0.000 1.153 37 P CA 1.805 64.404 63.100 -0.835 0.000 0.858 37 P CB 0.183 31.275 31.700 -1.014 0.000 0.789 38 S N -3.691 111.514 115.700 -0.825 0.000 2.651 38 S HA 0.207 4.682 4.470 0.008 0.000 0.246 38 S C -0.226 174.322 174.600 -0.087 0.000 1.039 38 S CA -0.751 57.241 58.200 -0.347 0.000 1.013 38 S CB -0.981 62.138 63.200 -0.134 0.000 0.861 38 S HN 0.083 nan 8.310 nan 0.000 0.485 39 Y N 0.795 121.021 120.300 -0.124 0.000 4.366 39 Y HA -0.237 4.318 4.550 0.009 0.000 0.236 39 Y C 0.531 176.419 175.900 -0.020 0.000 1.142 39 Y CA 0.574 58.638 58.100 -0.060 0.000 2.024 39 Y CB -2.465 35.966 38.460 -0.048 0.000 1.621 39 Y HN 0.811 nan 8.280 nan 0.000 0.694 40 S N -2.709 113.004 115.700 0.021 0.000 2.656 40 S HA 0.774 5.249 4.470 0.008 0.000 0.273 40 S C -0.304 174.307 174.600 0.018 0.000 1.168 40 S CA -0.520 57.709 58.200 0.048 0.000 0.817 40 S CB 1.503 64.743 63.200 0.068 0.000 1.146 40 S HN 0.575 nan 8.310 nan 0.000 0.475 44 R N 2.281 122.714 120.500 -0.111 0.000 2.073 44 R HA 0.025 4.370 4.340 0.008 0.000 0.234 44 R C 2.227 178.348 176.300 -0.298 0.000 1.134 44 R CA 2.237 58.213 56.100 -0.207 0.000 0.952 44 R CB -0.441 29.722 30.300 -0.228 0.000 0.850 44 R HN 0.884 nan 8.270 nan 0.000 0.433 45 I N -2.535 117.887 120.570 -0.247 0.000 2.716 45 I HA 0.122 4.297 4.170 0.008 0.000 0.259 45 I C 2.099 178.053 176.117 -0.271 0.000 1.172 45 I CA 1.414 62.568 61.300 -0.243 0.000 1.478 45 I CB -0.505 37.402 38.000 -0.156 0.000 1.104 45 I HN 0.005 nan 8.210 nan 0.000 0.439 46 G N 1.191 109.835 108.800 -0.260 0.000 2.421 46 G HA2 -0.207 3.758 3.960 0.008 0.000 0.216 46 G HA3 -0.207 3.758 3.960 0.008 0.000 0.216 46 G C 1.784 176.373 174.900 -0.518 0.000 1.171 46 G CA 0.989 45.894 45.100 -0.325 0.000 0.775 46 G HN 0.578 nan 8.290 nan 0.000 0.543 47 A N 1.142 123.570 122.820 -0.653 0.000 1.858 47 A HA -0.127 4.198 4.320 0.008 0.000 0.216 47 A C 2.212 178.962 177.584 -1.390 0.000 1.190 47 A CA 2.181 53.497 52.037 -1.202 0.000 0.617 47 A CB -0.656 17.539 19.000 -1.341 0.000 0.827 47 A HN 0.425 nan 8.150 nan 0.000 0.443 48 N N -0.825 117.376 118.700 -0.832 0.000 2.270 48 N HA -0.046 4.699 4.740 0.008 0.000 0.181 48 N C 1.777 177.169 175.510 -0.197 0.000 1.016 48 N CA 1.571 54.403 53.050 -0.364 0.000 0.870 48 N CB -0.312 38.101 38.487 -0.124 0.000 0.979 48 N HN 0.506 nan 8.380 nan 0.000 0.431 49 M N -0.790 118.662 119.600 -0.248 0.000 2.117 49 M HA -0.139 4.346 4.480 0.008 0.000 0.262 49 M C 1.844 178.045 176.300 -0.164 0.000 1.065 49 M CA 1.054 56.254 55.300 -0.166 0.000 1.114 49 M CB -0.205 32.294 32.600 -0.169 0.000 1.361 49 M HN 0.016 nan 8.290 nan 0.000 0.408 50 V N -0.711 119.042 119.914 -0.267 0.000 2.270 50 V HA -0.249 3.876 4.120 0.008 0.000 0.245 50 V C 2.090 178.167 176.094 -0.028 0.000 1.043 50 V CA 1.714 63.877 62.300 -0.230 0.000 1.014 50 V CB -0.729 30.900 31.823 -0.323 0.000 0.645 50 V HN 0.536 nan 8.190 nan 0.000 0.447 51 W N 0.083 121.325 121.300 -0.098 0.000 2.338 51 W HA -0.211 4.454 4.660 0.009 0.000 0.304 51 W C 2.620 179.119 176.519 -0.033 0.000 1.212 51 W CA 1.727 59.039 57.345 -0.055 0.000 1.264 51 W CB -1.270 28.153 29.460 -0.062 0.000 1.142 51 W HN 0.295 nan 8.180 nan 0.000 0.512 52 Q N 0.235 120.146 119.800 0.185 0.000 2.119 52 Q HA -0.023 4.321 4.340 0.008 0.000 0.201 52 Q C 2.281 178.315 176.000 0.056 0.000 0.972 52 Q CA 2.266 58.130 55.803 0.102 0.000 0.847 52 Q CB -0.759 28.016 28.738 0.061 0.000 0.903 52 Q HN 0.096 nan 8.270 nan 0.000 0.433 53 A N 0.261 123.094 122.820 0.022 0.000 1.933 53 A HA -0.212 4.113 4.320 0.008 0.000 0.218 53 A C 1.903 179.500 177.584 0.022 0.000 1.175 53 A CA 1.616 53.649 52.037 -0.006 0.000 0.628 53 A CB -0.516 18.447 19.000 -0.063 0.000 0.814 53 A HN 0.523 nan 8.150 nan 0.000 0.444 54 E N -0.109 120.127 120.200 0.060 0.000 2.031 54 E HA -0.212 4.143 4.350 0.008 0.000 0.193 54 E C 2.065 178.712 176.600 0.078 0.000 0.994 54 E CA 1.567 58.027 56.400 0.099 0.000 0.800 54 E CB -0.175 29.625 29.700 0.167 0.000 0.752 54 E HN 0.589 nan 8.360 nan 0.000 0.447 55 K N 0.699 121.146 120.400 0.078 0.000 2.097 55 K HA -0.153 4.172 4.320 0.008 0.000 0.206 55 K C 1.582 178.206 176.600 0.040 0.000 1.049 55 K CA 1.514 57.834 56.287 0.055 0.000 0.933 55 K CB -0.039 32.494 32.500 0.056 0.000 0.717 55 K HN 0.200 nan 8.250 nan 0.000 0.442 56 D N -1.189 119.233 120.400 0.036 0.000 2.339 56 D HA 0.036 4.681 4.640 0.008 0.000 0.217 56 D C 0.982 177.295 176.300 0.022 0.000 1.050 56 D CA 0.633 54.648 54.000 0.025 0.000 0.856 56 D CB 0.330 41.142 40.800 0.020 0.000 0.922 56 D HN 0.231 nan 8.370 nan 0.000 0.518 57 G N 0.064 108.880 108.800 0.028 0.000 2.159 57 G HA2 -0.363 3.601 3.960 0.008 0.000 0.256 57 G HA3 -0.363 3.601 3.960 0.008 0.000 0.256 57 G C 1.164 176.076 174.900 0.019 0.000 0.977 57 G CA 0.996 46.112 45.100 0.027 0.000 0.652 57 G HN 0.589 nan 8.290 nan 0.000 0.531 58 T N -2.518 112.043 114.554 0.011 0.000 3.023 58 T HA 0.454 4.809 4.350 0.008 0.000 0.266 58 T C 0.812 175.506 174.700 -0.009 0.000 1.093 58 T CA 1.218 63.319 62.100 0.001 0.000 1.129 58 T CB 0.509 69.374 68.868 -0.006 0.000 0.899 58 T HN 0.914 nan 8.240 nan 0.000 0.491 59 L N 2.800 124.017 121.223 -0.009 0.000 2.349 59 L HA 0.653 4.997 4.340 0.008 0.000 0.278 59 L C -0.346 176.566 176.870 0.070 0.000 0.996 59 L CA -0.220 54.604 54.840 -0.026 0.000 0.825 59 L CB 1.803 43.772 42.059 -0.150 0.000 1.243 59 L HN 0.401 nan 8.230 nan 0.000 0.412 60 T N 0.920 115.544 114.554 0.116 0.000 2.887 60 T HA 0.449 4.804 4.350 0.008 0.000 0.292 60 T C -0.297 174.535 174.700 0.219 0.000 1.087 60 T CA -1.034 61.154 62.100 0.148 0.000 1.009 60 T CB 1.161 70.073 68.868 0.073 0.000 1.203 60 T HN 0.608 nan 8.240 nan 0.000 0.518 61 K N 0.066 120.546 120.400 0.133 0.000 2.511 61 K HA 0.315 4.639 4.320 0.008 0.000 0.280 61 K C 1.483 178.119 176.600 0.061 0.000 1.008 61 K CA 1.606 57.927 56.287 0.057 0.000 1.050 61 K CB -0.589 31.908 32.500 -0.005 0.000 0.889 61 K HN 1.133 nan 8.250 nan 0.000 0.484 62 G N 3.028 111.863 108.800 0.059 0.000 2.268 62 G HA2 -0.315 3.649 3.960 0.008 0.000 0.240 62 G HA3 -0.315 3.649 3.960 0.008 0.000 0.240 62 G C 0.157 175.091 174.900 0.057 0.000 1.010 62 G CA 0.338 45.463 45.100 0.042 0.000 0.618 62 G HN 0.618 nan 8.290 nan 0.000 0.516 63 K N 1.202 121.662 120.400 0.099 0.000 2.319 63 K HA 0.441 4.766 4.320 0.008 0.000 0.265 63 K C 0.139 176.802 176.600 0.104 0.000 1.000 63 K CA 0.079 56.397 56.287 0.052 0.000 0.943 63 K CB 0.422 32.946 32.500 0.041 0.000 0.950 63 K HN 0.371 nan 8.250 nan 0.000 0.485 64 E N 3.230 123.466 120.200 0.061 0.000 2.199 64 E HA 0.238 4.593 4.350 0.008 0.000 0.269 64 E C -0.915 175.774 176.600 0.149 0.000 0.899 64 E CA -0.685 55.804 56.400 0.148 0.000 0.772 64 E CB 0.980 30.819 29.700 0.233 0.000 1.155 64 E HN 0.429 nan 8.360 nan 0.000 0.408 65 I N 3.752 124.358 120.570 0.059 0.000 2.474 65 I HA 0.185 4.359 4.170 0.008 0.000 0.287 65 I C -0.516 175.615 176.117 0.024 0.000 1.048 65 I CA -0.497 60.800 61.300 -0.005 0.000 1.383 65 I CB 1.199 39.143 38.000 -0.094 0.000 1.412 65 I HN 0.278 nan 8.210 nan 0.000 0.531 66 V N 5.198 125.108 119.914 -0.006 0.000 2.709 66 V HA 0.566 4.691 4.120 0.008 0.000 0.308 66 V C -0.554 175.510 176.094 -0.050 0.000 1.062 66 V CA -0.554 61.714 62.300 -0.055 0.000 0.901 66 V CB 2.112 33.852 31.823 -0.137 0.000 1.003 66 V HN 0.703 nan 8.190 nan 0.000 0.425 67 D N 1.883 122.254 120.400 -0.048 0.000 2.639 67 D HA 0.659 5.304 4.640 0.008 0.000 0.271 67 D C -0.415 175.872 176.300 -0.020 0.000 1.254 67 D CA -0.100 53.883 54.000 -0.029 0.000 0.810 67 D CB 2.716 43.500 40.800 -0.027 0.000 1.351 67 D HN 0.603 nan 8.370 nan 0.000 0.427 68 A N 0.664 123.485 122.820 0.003 0.000 2.637 68 A HA 0.320 4.644 4.320 0.008 0.000 0.293 68 A C 0.289 177.893 177.584 0.033 0.000 1.216 68 A CA -0.093 51.951 52.037 0.012 0.000 0.956 68 A CB 0.141 19.150 19.000 0.015 0.000 1.174 68 A HN 0.219 nan 8.150 nan 0.000 0.525 69 T N -0.028 114.543 114.554 0.028 0.000 2.794 69 T HA 0.433 4.787 4.350 0.008 0.000 0.280 69 T C 0.764 175.474 174.700 0.017 0.000 0.987 69 T CA 0.311 62.432 62.100 0.036 0.000 0.993 69 T CB 0.837 69.725 68.868 0.035 0.000 0.939 69 T HN 0.406 nan 8.240 nan 0.000 0.449 70 S N 2.596 118.309 115.700 0.021 0.000 2.650 70 S HA 0.407 4.882 4.470 0.008 0.000 0.240 70 S C 1.048 175.655 174.600 0.011 0.000 1.007 70 S CA -0.432 57.775 58.200 0.011 0.000 0.984 70 S CB 0.402 63.606 63.200 0.007 0.000 0.910 70 S HN 0.854 nan 8.310 nan 0.000 0.509 71 G N 2.209 111.022 108.800 0.021 0.000 2.531 71 G HA2 0.280 4.245 3.960 0.008 0.000 0.253 71 G HA3 0.280 4.245 3.960 0.008 0.000 0.253 71 G C 0.653 175.562 174.900 0.015 0.000 1.439 71 G CA -0.521 44.593 45.100 0.022 0.000 1.056 71 G HN 0.225 nan 8.290 nan 0.000 0.555 72 N N -0.325 118.389 118.700 0.023 0.000 2.149 72 N HA -0.108 4.636 4.740 0.008 0.000 0.188 72 N C 2.339 177.856 175.510 0.011 0.000 1.019 72 N CA 1.672 54.736 53.050 0.023 0.000 0.857 72 N CB -0.545 37.967 38.487 0.041 0.000 0.997 72 N HN 0.395 nan 8.380 nan 0.000 0.426 73 T N -0.077 114.470 114.554 -0.010 0.000 2.746 73 T HA -0.068 4.287 4.350 0.008 0.000 0.267 73 T C 1.932 176.612 174.700 -0.034 0.000 1.039 73 T CA 1.402 63.478 62.100 -0.040 0.000 1.142 73 T CB -0.691 68.130 68.868 -0.078 0.000 0.866 73 T HN 0.388 nan 8.240 nan 0.000 0.444 74 G N 1.408 110.198 108.800 -0.016 0.000 2.446 74 G HA2 -0.160 3.805 3.960 0.008 0.000 0.217 74 G HA3 -0.160 3.805 3.960 0.008 0.000 0.217 74 G C 1.525 176.424 174.900 -0.003 0.000 1.168 74 G CA 0.619 45.711 45.100 -0.014 0.000 0.771 74 G HN 0.498 nan 8.290 nan 0.000 0.551 75 I N 1.411 121.992 120.570 0.018 0.000 2.226 75 I HA -0.171 4.004 4.170 0.008 0.000 0.245 75 I C 3.297 179.476 176.117 0.104 0.000 1.100 75 I CA 0.979 62.311 61.300 0.052 0.000 1.374 75 I CB -0.248 37.782 38.000 0.050 0.000 1.057 75 I HN 0.245 nan 8.210 nan 0.000 0.413 76 A N 1.061 123.934 122.820 0.088 0.000 1.858 76 A HA -0.170 4.155 4.320 0.008 0.000 0.216 76 A C 2.309 179.817 177.584 -0.126 0.000 1.190 76 A CA 1.491 53.603 52.037 0.126 0.000 0.617 76 A CB -0.959 18.066 19.000 0.041 0.000 0.827 76 A HN 0.372 nan 8.150 nan 0.000 0.443 77 L N -0.757 120.384 121.223 -0.137 0.000 2.079 77 L HA -0.227 4.118 4.340 0.008 0.000 0.210 77 L C 3.103 179.867 176.870 -0.176 0.000 1.081 77 L CA 1.053 55.774 54.840 -0.198 0.000 0.752 77 L CB -0.562 41.415 42.059 -0.137 0.000 0.896 77 L HN 0.465 nan 8.230 nan 0.000 0.433 78 A N 0.182 122.956 122.820 -0.077 0.000 1.877 78 A HA -0.278 4.047 4.320 0.008 0.000 0.216 78 A C 2.203 179.777 177.584 -0.016 0.000 1.186 78 A CA 1.947 53.970 52.037 -0.023 0.000 0.620 78 A CB -0.995 18.020 19.000 0.024 0.000 0.822 78 A HN 0.595 nan 8.150 nan 0.000 0.443 79 Y N -0.194 120.090 120.300 -0.027 0.000 2.242 79 Y HA -0.054 4.500 4.550 0.007 0.000 0.291 79 Y C 1.893 177.776 175.900 -0.028 0.000 1.137 79 Y CA 1.342 59.428 58.100 -0.023 0.000 1.181 79 Y CB -0.873 37.567 38.460 -0.034 0.000 0.989 79 Y HN -0.004 nan 8.280 nan 0.000 0.527 80 V N 1.437 120.752 119.914 -0.998 0.000 2.358 80 V HA -0.245 3.880 4.120 0.008 0.000 0.246 80 V C 2.910 178.863 176.094 -0.236 0.000 1.047 80 V CA 1.735 63.574 62.300 -0.767 0.000 1.035 80 V CB -1.514 29.828 31.823 -0.803 0.000 0.658 80 V HN 0.636 nan 8.190 nan 0.000 0.452 81 A N 0.224 122.961 122.820 -0.139 0.000 1.883 81 A HA -0.181 4.144 4.320 0.008 0.000 0.217 81 A C 2.440 180.064 177.584 0.067 0.000 1.186 81 A CA 2.358 54.432 52.037 0.063 0.000 0.624 81 A CB -0.877 18.148 19.000 0.041 0.000 0.822 81 A HN 0.572 nan 8.150 nan 0.000 0.444 82 A N -0.245 122.590 122.820 0.025 0.000 1.877 82 A HA 0.157 4.482 4.320 0.008 0.000 0.216 82 A C 2.522 180.134 177.584 0.047 0.000 1.186 82 A CA 2.196 54.260 52.037 0.045 0.000 0.620 82 A CB -1.095 17.944 19.000 0.065 0.000 0.822 82 A HN 1.151 nan 8.150 nan 0.000 0.443 83 A N -0.623 122.231 122.820 0.056 0.000 1.972 83 A HA -0.120 4.205 4.320 0.008 0.000 0.219 83 A C 2.133 179.754 177.584 0.062 0.000 1.169 83 A CA 1.499 53.586 52.037 0.084 0.000 0.635 83 A CB -0.299 18.775 19.000 0.124 0.000 0.810 83 A HN 0.539 nan 8.150 nan 0.000 0.446 84 R N -2.001 118.521 120.500 0.038 0.000 2.397 84 R HA 0.285 4.630 4.340 0.008 0.000 0.241 84 R C 0.942 177.105 176.300 -0.228 0.000 0.914 84 R CA 0.464 56.562 56.100 -0.003 0.000 1.071 84 R CB 0.335 30.719 30.300 0.141 0.000 1.116 84 R HN 0.633 nan 8.270 nan 0.000 0.524 85 G N 0.939 109.649 108.800 -0.150 0.000 2.137 85 G HA2 -0.295 3.670 3.960 0.008 0.000 0.237 85 G HA3 -0.295 3.670 3.960 0.008 0.000 0.237 85 G C -0.414 174.323 174.900 -0.272 0.000 1.002 85 G CA -0.140 44.843 45.100 -0.195 0.000 0.702 85 G HN 0.246 nan 8.290 nan 0.000 0.515 86 Y N 0.763 121.061 120.300 -0.003 0.000 2.310 86 Y HA 0.549 5.104 4.550 0.007 0.000 0.326 86 Y C 1.086 176.986 175.900 -0.000 0.000 1.151 86 Y CA -0.847 57.250 58.100 -0.004 0.000 1.195 86 Y CB 0.885 39.335 38.460 -0.017 0.000 1.210 86 Y HN -0.063 nan 8.280 nan 0.000 0.483 87 K N 3.695 124.204 120.400 0.182 0.000 2.295 87 K HA 0.373 4.697 4.320 0.008 0.000 0.270 87 K C -0.684 175.989 176.600 0.122 0.000 1.011 87 K CA -0.255 56.106 56.287 0.123 0.000 0.953 87 K CB 1.442 34.005 32.500 0.105 0.000 0.956 87 K HN 0.765 nan 8.250 nan 0.000 0.477 88 I N 0.449 121.067 120.570 0.080 0.000 2.569 88 I HA 0.179 4.354 4.170 0.008 0.000 0.290 88 I C -1.079 175.059 176.117 0.034 0.000 1.088 88 I CA -0.286 61.043 61.300 0.048 0.000 1.047 88 I CB 2.212 40.222 38.000 0.017 0.000 1.237 88 I HN 0.400 nan 8.210 nan 0.000 0.421 89 T N 7.927 122.491 114.554 0.017 0.000 2.779 89 T HA 0.562 4.917 4.350 0.008 0.000 0.280 89 T C -0.536 174.145 174.700 -0.031 0.000 0.987 89 T CA -0.383 61.709 62.100 -0.013 0.000 0.966 89 T CB 1.021 69.860 68.868 -0.048 0.000 0.933 89 T HN 0.326 nan 8.240 nan 0.000 0.442 90 L N 3.734 124.943 121.223 -0.024 0.000 2.333 90 L HA 0.520 4.865 4.340 0.008 0.000 0.280 90 L C 0.857 177.712 176.870 -0.025 0.000 1.004 90 L CA -0.997 53.829 54.840 -0.024 0.000 0.820 90 L CB 1.928 43.979 42.059 -0.013 0.000 1.247 90 L HN 0.699 nan 8.230 nan 0.000 0.416 91 T N 1.380 115.917 114.554 -0.029 0.000 2.922 91 T HA 0.804 5.159 4.350 0.008 0.000 0.285 91 T C -0.307 174.386 174.700 -0.011 0.000 1.005 91 T CA -0.709 61.376 62.100 -0.025 0.000 1.061 91 T CB 1.592 70.441 68.868 -0.033 0.000 1.007 91 T HN 0.649 nan 8.240 nan 0.000 0.502 92 M N -0.565 119.030 119.600 -0.009 0.000 2.523 92 M HA 0.498 4.983 4.480 0.008 0.000 0.287 92 M C -3.382 172.916 176.300 -0.003 0.000 1.160 92 M CA -2.225 53.074 55.300 -0.002 0.000 0.902 92 M CB 1.432 34.032 32.600 -0.000 0.000 1.752 92 M HN 0.222 nan 8.290 nan 0.000 0.504 93 P HA 0.034 nan 4.420 nan 0.000 0.265 93 P C 0.211 177.510 177.300 -0.002 0.000 1.193 93 P CA 0.167 63.266 63.100 -0.002 0.000 0.765 93 P CB 0.377 32.077 31.700 0.000 0.000 0.823 94 E N 1.331 121.529 120.200 -0.003 0.000 2.331 94 E HA -0.193 4.162 4.350 0.008 0.000 0.199 94 E C 0.620 177.219 176.600 -0.002 0.000 1.008 94 E CA 1.613 58.011 56.400 -0.003 0.000 0.843 94 E CB -0.829 28.869 29.700 -0.003 0.000 0.761 94 E HN 0.481 nan 8.360 nan 0.000 0.507 95 T N -1.546 113.007 114.554 -0.001 0.000 3.107 95 T HA 0.183 4.537 4.350 0.008 0.000 0.249 95 T C 0.919 175.619 174.700 0.001 0.000 1.096 95 T CA -0.413 61.687 62.100 -0.000 0.000 1.012 95 T CB -0.009 68.859 68.868 0.000 0.000 0.977 95 T HN -0.043 nan 8.240 nan 0.000 0.527 96 M N 3.430 123.030 119.600 0.000 0.000 2.250 96 M HA 0.214 4.699 4.480 0.008 0.000 0.325 96 M C 1.052 177.351 176.300 -0.002 0.000 1.084 96 M CA 0.005 55.305 55.300 0.000 0.000 1.161 96 M CB 0.574 33.174 32.600 -0.000 0.000 1.481 96 M HN 0.509 nan 8.290 nan 0.000 0.449 97 S N 1.733 117.432 115.700 -0.003 0.000 2.573 97 S HA 0.050 4.524 4.470 0.008 0.000 0.277 97 S C 1.001 175.595 174.600 -0.009 0.000 1.346 97 S CA -0.635 57.561 58.200 -0.005 0.000 1.034 97 S CB 0.593 63.788 63.200 -0.008 0.000 0.879 97 S HN 0.677 nan 8.310 nan 0.000 0.528 98 L N 1.923 123.140 121.223 -0.009 0.000 2.046 98 L HA -0.033 4.312 4.340 0.008 0.000 0.208 98 L C 2.386 179.247 176.870 -0.015 0.000 1.077 98 L CA 2.019 56.852 54.840 -0.011 0.000 0.747 98 L CB -1.008 41.045 42.059 -0.010 0.000 0.896 98 L HN 0.898 nan 8.230 nan 0.000 0.432 99 E N -0.807 119.380 120.200 -0.021 0.000 2.085 99 E HA -0.268 4.086 4.350 0.008 0.000 0.194 99 E C 2.299 178.881 176.600 -0.029 0.000 0.994 99 E CA 1.401 57.783 56.400 -0.029 0.000 0.801 99 E CB -0.186 29.491 29.700 -0.040 0.000 0.743 99 E HN 0.238 nan 8.360 nan 0.000 0.453 100 R N 1.248 121.732 120.500 -0.027 0.000 2.075 100 R HA -0.043 4.301 4.340 0.008 0.000 0.232 100 R C 1.683 177.974 176.300 -0.014 0.000 1.126 100 R CA 1.608 57.694 56.100 -0.024 0.000 0.963 100 R CB -0.094 30.193 30.300 -0.022 0.000 0.858 100 R HN 0.033 nan 8.270 nan 0.000 0.435 101 K N -0.231 120.163 120.400 -0.011 0.000 2.009 101 K HA -0.150 4.175 4.320 0.008 0.000 0.210 101 K C 2.283 178.880 176.600 -0.005 0.000 1.049 101 K CA 1.931 58.214 56.287 -0.006 0.000 0.929 101 K CB -0.227 32.270 32.500 -0.005 0.000 0.714 101 K HN 0.116 nan 8.250 nan 0.000 0.440 102 R N 0.587 121.082 120.500 -0.008 0.000 2.096 102 R HA -0.176 4.168 4.340 0.008 0.000 0.240 102 R C 2.395 178.691 176.300 -0.005 0.000 1.139 102 R CA 1.443 57.538 56.100 -0.008 0.000 0.952 102 R CB -0.573 29.719 30.300 -0.013 0.000 0.854 102 R HN 0.116 nan 8.270 nan 0.000 0.436 103 L N 1.167 122.385 121.223 -0.009 0.000 1.989 103 L HA -0.174 4.171 4.340 0.008 0.000 0.211 103 L C 2.018 178.893 176.870 0.009 0.000 1.071 103 L CA 1.719 56.557 54.840 -0.004 0.000 0.749 103 L CB -0.500 41.551 42.059 -0.013 0.000 0.890 103 L HN 0.166 nan 8.230 nan 0.000 0.431 104 L N -1.782 119.445 121.223 0.007 0.000 2.056 104 L HA -0.269 4.076 4.340 0.008 0.000 0.207 104 L C 2.625 179.504 176.870 0.014 0.000 1.078 104 L CA 1.354 56.202 54.840 0.012 0.000 0.749 104 L CB -0.788 41.275 42.059 0.007 0.000 0.901 104 L HN 0.378 nan 8.230 nan 0.000 0.433 105 C N 0.120 119.426 119.300 0.010 0.000 2.429 105 C HA -0.115 4.350 4.460 0.008 0.000 0.277 105 C C 2.933 177.932 174.990 0.015 0.000 1.262 105 C CA 0.866 59.890 59.018 0.011 0.000 1.733 105 C CB -1.565 26.179 27.740 0.007 0.000 2.010 105 C HN 0.715 nan 8.230 nan 0.000 0.483 106 G N 0.261 109.069 108.800 0.014 0.000 2.469 106 G HA2 -0.213 3.752 3.960 0.008 0.000 0.219 106 G HA3 -0.213 3.752 3.960 0.008 0.000 0.219 106 G C 1.400 176.317 174.900 0.029 0.000 1.150 106 G CA 0.639 45.750 45.100 0.019 0.000 0.763 106 G HN 0.568 nan 8.290 nan 0.000 0.561 107 L N 0.513 121.757 121.223 0.035 0.000 2.610 107 L HA 0.240 4.585 4.340 0.008 0.000 0.232 107 L C 2.037 178.932 176.870 0.042 0.000 1.149 107 L CA 0.483 55.353 54.840 0.049 0.000 0.872 107 L CB 0.014 42.111 42.059 0.063 0.000 0.992 107 L HN 0.415 nan 8.230 nan 0.000 0.447 108 G N -0.467 108.352 108.800 0.032 0.000 2.141 108 G HA2 -0.240 3.724 3.960 0.008 0.000 0.242 108 G HA3 -0.240 3.724 3.960 0.008 0.000 0.242 108 G C 0.253 175.170 174.900 0.028 0.000 0.982 108 G CA -0.022 45.096 45.100 0.030 0.000 0.662 108 G HN 0.079 nan 8.290 nan 0.000 0.527 109 V N 0.883 120.812 119.914 0.024 0.000 2.655 109 V HA 0.239 4.364 4.120 0.008 0.000 0.300 109 V C 0.993 177.097 176.094 0.017 0.000 1.044 109 V CA 0.254 62.566 62.300 0.019 0.000 1.095 109 V CB 1.301 33.132 31.823 0.012 0.000 0.952 109 V HN 0.505 nan 8.190 nan 0.000 0.485 110 N N 5.258 123.970 118.700 0.019 0.000 2.402 110 N HA 0.166 4.911 4.740 0.008 0.000 0.259 110 N C -0.602 174.910 175.510 0.004 0.000 1.167 110 N CA -0.004 53.055 53.050 0.015 0.000 0.949 110 N CB 0.053 38.554 38.487 0.024 0.000 1.212 110 N HN 0.641 nan 8.380 nan 0.000 0.493 111 L N 3.386 124.611 121.223 0.002 0.000 2.319 111 L HA 0.306 4.651 4.340 0.008 0.000 0.280 111 L C -0.342 176.523 176.870 -0.008 0.000 1.099 111 L CA -0.758 54.079 54.840 -0.004 0.000 0.828 111 L CB 1.038 43.096 42.059 -0.002 0.000 1.150 111 L HN 0.254 nan 8.230 nan 0.000 0.442 112 V N 5.865 125.770 119.914 -0.015 0.000 2.334 112 V HA 0.315 4.440 4.120 0.008 0.000 0.281 112 V C 0.218 176.302 176.094 -0.016 0.000 1.016 112 V CA -0.460 61.829 62.300 -0.019 0.000 0.832 112 V CB 1.598 33.401 31.823 -0.032 0.000 0.999 112 V HN 0.515 nan 8.190 nan 0.000 0.439 113 L N 5.654 126.870 121.223 -0.012 0.000 2.290 113 L HA 0.516 4.861 4.340 0.008 0.000 0.284 113 L C 0.858 177.721 176.870 -0.011 0.000 1.078 113 L CA -0.073 54.762 54.840 -0.009 0.000 0.815 113 L CB 1.394 43.450 42.059 -0.006 0.000 1.162 113 L HN 0.750 nan 8.230 nan 0.000 0.435 114 T N -1.120 113.428 114.554 -0.010 0.000 2.923 114 T HA 0.266 4.621 4.350 0.008 0.000 0.281 114 T C -0.138 174.557 174.700 -0.008 0.000 0.995 114 T CA -0.931 61.162 62.100 -0.011 0.000 0.985 114 T CB 1.642 70.502 68.868 -0.013 0.000 1.114 114 T HN 0.565 nan 8.240 nan 0.000 0.548 115 E N -0.043 120.152 120.200 -0.008 0.000 2.351 115 E HA 0.234 4.588 4.350 0.008 0.000 0.266 115 E C 1.537 178.134 176.600 -0.006 0.000 1.031 115 E CA -0.023 56.373 56.400 -0.007 0.000 0.911 115 E CB 0.153 29.849 29.700 -0.007 0.000 0.986 115 E HN 0.841 nan 8.360 nan 0.000 0.446 116 G N 4.235 113.032 108.800 -0.004 0.000 2.513 116 G HA2 -0.377 3.588 3.960 0.008 0.000 0.219 116 G HA3 -0.377 3.588 3.960 0.008 0.000 0.219 116 G C 1.371 176.269 174.900 -0.003 0.000 1.160 116 G CA 0.924 46.022 45.100 -0.003 0.000 0.767 116 G HN 0.680 nan 8.290 nan 0.000 0.571 117 A N 0.338 123.156 122.820 -0.004 0.000 2.024 117 A HA -0.005 4.320 4.320 0.008 0.000 0.220 117 A C 2.263 179.844 177.584 -0.005 0.000 1.164 117 A CA 1.895 53.930 52.037 -0.004 0.000 0.643 117 A CB -0.259 18.739 19.000 -0.004 0.000 0.806 117 A HN 0.444 nan 8.150 nan 0.000 0.451 118 K N -1.123 119.273 120.400 -0.006 0.000 2.361 118 K HA 0.258 4.583 4.320 0.008 0.000 0.196 118 K C 1.369 177.965 176.600 -0.007 0.000 1.039 118 K CA 0.324 56.606 56.287 -0.008 0.000 1.001 118 K CB -0.181 32.313 32.500 -0.010 0.000 0.795 118 K HN 0.569 nan 8.250 nan 0.000 0.495 119 G N 2.026 110.824 108.800 -0.004 0.000 2.582 119 G HA2 -0.359 3.606 3.960 0.008 0.000 0.288 119 G HA3 -0.359 3.606 3.960 0.008 0.000 0.288 119 G C 0.727 175.627 174.900 -0.000 0.000 1.247 119 G CA 0.288 45.386 45.100 -0.002 0.000 0.972 119 G HN 0.004 nan 8.290 nan 0.000 0.557 120 M N 0.067 119.669 119.600 0.004 0.000 2.229 120 M HA -0.017 4.467 4.480 0.008 0.000 0.264 120 M C 2.351 178.651 176.300 0.000 0.000 1.063 120 M CA 2.410 57.716 55.300 0.010 0.000 1.114 120 M CB -1.240 31.374 32.600 0.022 0.000 1.387 120 M HN 0.656 nan 8.290 nan 0.000 0.420 121 K N 0.402 120.797 120.400 -0.008 0.000 2.044 121 K HA -0.113 4.212 4.320 0.008 0.000 0.210 121 K C 1.937 178.526 176.600 -0.018 0.000 1.049 121 K CA 2.059 58.335 56.287 -0.019 0.000 0.927 121 K CB -0.918 31.569 32.500 -0.021 0.000 0.713 121 K HN 0.308 nan 8.250 nan 0.000 0.443 122 G N -0.206 108.585 108.800 -0.014 0.000 2.418 122 G HA2 -0.226 3.739 3.960 0.008 0.000 0.217 122 G HA3 -0.226 3.739 3.960 0.008 0.000 0.217 122 G C 1.657 176.548 174.900 -0.016 0.000 1.158 122 G CA 0.974 46.065 45.100 -0.015 0.000 0.771 122 G HN 0.473 nan 8.290 nan 0.000 0.545 123 A N 0.755 123.568 122.820 -0.011 0.000 1.908 123 A HA 0.014 4.339 4.320 0.008 0.000 0.218 123 A C 2.408 179.984 177.584 -0.014 0.000 1.181 123 A CA 1.391 53.422 52.037 -0.011 0.000 0.627 123 A CB -0.361 18.637 19.000 -0.002 0.000 0.818 123 A HN 0.391 nan 8.150 nan 0.000 0.445 124 I N -0.352 120.212 120.570 -0.010 0.000 2.252 124 I HA -0.250 3.925 4.170 0.008 0.000 0.245 124 I C 2.966 179.068 176.117 -0.025 0.000 1.102 124 I CA 1.015 62.307 61.300 -0.013 0.000 1.385 124 I CB -0.358 37.633 38.000 -0.014 0.000 1.064 124 I HN 0.345 nan 8.210 nan 0.000 0.414 125 A N 0.687 123.491 122.820 -0.027 0.000 1.902 125 A HA -0.267 4.058 4.320 0.008 0.000 0.217 125 A C 2.274 179.838 177.584 -0.034 0.000 1.181 125 A CA 2.010 54.030 52.037 -0.030 0.000 0.623 125 A CB -0.452 18.532 19.000 -0.027 0.000 0.818 125 A HN 0.242 nan 8.150 nan 0.000 0.443 126 K N 0.165 120.544 120.400 -0.035 0.000 2.057 126 K HA 0.021 4.345 4.320 0.008 0.000 0.207 126 K C 2.041 178.601 176.600 -0.066 0.000 1.049 126 K CA 1.607 57.867 56.287 -0.045 0.000 0.931 126 K CB -0.626 31.850 32.500 -0.040 0.000 0.714 126 K HN 0.323 nan 8.250 nan 0.000 0.440 127 A N 0.914 123.696 122.820 -0.063 0.000 1.883 127 A HA -0.227 4.097 4.320 0.008 0.000 0.217 127 A C 2.023 179.556 177.584 -0.084 0.000 1.186 127 A CA 2.060 54.048 52.037 -0.082 0.000 0.624 127 A CB -0.671 18.297 19.000 -0.054 0.000 0.822 127 A HN 0.524 nan 8.150 nan 0.000 0.444 128 E N -0.852 119.316 120.200 -0.054 0.000 2.110 128 E HA -0.216 4.139 4.350 0.008 0.000 0.193 128 E C 2.089 178.663 176.600 -0.042 0.000 0.988 128 E CA 1.154 57.529 56.400 -0.041 0.000 0.804 128 E CB -0.119 29.563 29.700 -0.030 0.000 0.745 128 E HN 0.821 nan 8.360 nan 0.000 0.458 129 E N 0.912 121.083 120.200 -0.049 0.000 2.047 129 E HA -0.195 4.160 4.350 0.008 0.000 0.191 129 E C 2.117 178.682 176.600 -0.060 0.000 0.987 129 E CA 0.827 57.202 56.400 -0.042 0.000 0.799 129 E CB -0.026 29.651 29.700 -0.040 0.000 0.752 129 E HN 0.211 nan 8.360 nan 0.000 0.449 130 I N 0.640 121.137 120.570 -0.122 0.000 2.163 130 I HA -0.284 3.891 4.170 0.008 0.000 0.243 130 I C 2.452 178.433 176.117 -0.226 0.000 1.085 130 I CA 0.845 62.004 61.300 -0.234 0.000 1.347 130 I CB -0.190 37.569 38.000 -0.401 0.000 1.044 130 I HN 0.067 nan 8.210 nan 0.000 0.408 131 V N 0.934 120.755 119.914 -0.154 0.000 2.295 131 V HA -0.292 3.833 4.120 0.008 0.000 0.246 131 V C 2.693 178.847 176.094 0.099 0.000 1.049 131 V CA 2.004 64.317 62.300 0.021 0.000 1.024 131 V CB -1.057 30.773 31.823 0.012 0.000 0.648 131 V HN 0.512 nan 8.190 nan 0.000 0.447 132 A N 0.698 123.541 122.820 0.039 0.000 2.024 132 A HA -0.216 4.108 4.320 0.008 0.000 0.220 132 A C 2.530 180.149 177.584 0.059 0.000 1.164 132 A CA 2.192 54.254 52.037 0.041 0.000 0.643 132 A CB -0.689 18.320 19.000 0.015 0.000 0.806 132 A HN 0.710 nan 8.150 nan 0.000 0.451 133 S N -1.228 114.517 115.700 0.075 0.000 2.402 133 S HA -0.087 4.388 4.470 0.008 0.000 0.229 133 S C 0.589 175.261 174.600 0.120 0.000 1.021 133 S CA 1.239 59.492 58.200 0.088 0.000 0.974 133 S CB -0.055 63.196 63.200 0.085 0.000 0.800 133 S HN 0.444 nan 8.310 nan 0.000 0.484 134 D N 0.743 121.260 120.400 0.195 0.000 2.527 134 D HA 0.391 5.036 4.640 0.008 0.000 0.242 134 D C -2.597 173.772 176.300 0.115 0.000 1.285 134 D CA -1.955 52.114 54.000 0.115 0.000 0.886 134 D CB 1.481 42.303 40.800 0.036 0.000 1.402 134 D HN -0.047 nan 8.370 nan 0.000 0.528 135 P HA -0.125 nan 4.420 nan 0.000 0.219 135 P C 1.359 178.675 177.300 0.026 0.000 1.146 135 P CA 1.011 64.155 63.100 0.073 0.000 0.808 135 P CB 0.241 31.968 31.700 0.045 0.000 0.779 136 S N -1.215 114.476 115.700 -0.014 0.000 2.489 136 S HA -0.047 4.428 4.470 0.008 0.000 0.228 136 S C 2.051 176.595 174.600 -0.092 0.000 0.995 136 S CA 0.315 58.491 58.200 -0.039 0.000 0.934 136 S CB -0.605 62.574 63.200 -0.035 0.000 0.771 136 S HN 0.059 nan 8.310 nan 0.000 0.522 137 R N -0.770 119.614 120.500 -0.192 0.000 2.156 137 R HA 0.230 4.575 4.340 0.008 0.000 0.207 137 R C -0.614 175.431 176.300 -0.425 0.000 1.040 137 R CA 0.408 56.265 56.100 -0.404 0.000 1.013 137 R CB 0.197 30.062 30.300 -0.726 0.000 0.931 137 R HN 0.435 nan 8.270 nan 0.000 0.465 138 Y N -0.678 119.620 120.300 -0.002 0.000 2.468 138 Y HA 0.474 5.029 4.550 0.008 0.000 0.342 138 Y C -0.563 175.323 175.900 -0.024 0.000 1.021 138 Y CA -1.124 56.968 58.100 -0.012 0.000 1.079 138 Y CB 2.248 40.702 38.460 -0.010 0.000 1.226 138 Y HN -0.352 nan 8.280 nan 0.000 0.460 139 V N 4.380 124.377 119.914 0.139 0.000 2.531 139 V HA 0.421 4.545 4.120 0.008 0.000 0.301 139 V C -0.671 175.431 176.094 0.012 0.000 1.034 139 V CA -0.902 61.421 62.300 0.037 0.000 0.865 139 V CB 1.830 33.635 31.823 -0.030 0.000 0.995 139 V HN 0.807 nan 8.190 nan 0.000 0.424 140 M N 4.541 124.143 119.600 0.003 0.000 2.167 140 M HA 0.489 4.974 4.480 0.008 0.000 0.333 140 M C 0.058 176.346 176.300 -0.020 0.000 1.030 140 M CA -0.417 54.875 55.300 -0.013 0.000 0.963 140 M CB 1.522 34.119 32.600 -0.005 0.000 1.589 140 M HN 0.616 nan 8.290 nan 0.000 0.431 141 L N 3.015 124.216 121.223 -0.038 0.000 2.375 141 L HA 0.168 4.513 4.340 0.008 0.000 0.215 141 L C 0.261 177.115 176.870 -0.026 0.000 1.108 141 L CA 0.297 55.108 54.840 -0.049 0.000 0.830 141 L CB -0.127 41.879 42.059 -0.089 0.000 0.959 141 L HN 0.706 nan 8.230 nan 0.000 0.457 142 K N 1.059 121.457 120.400 -0.002 0.000 4.326 142 K HA -0.245 4.080 4.320 0.008 0.000 0.299 142 K C 1.013 177.631 176.600 0.029 0.000 1.005 142 K CA 0.567 56.882 56.287 0.046 0.000 0.935 142 K CB -1.100 31.433 32.500 0.055 0.000 1.551 142 K HN 0.509 nan 8.250 nan 0.000 0.438 143 Q N -0.137 119.638 119.800 -0.042 0.000 2.234 143 Q HA -0.165 4.180 4.340 0.008 0.000 0.206 143 Q C 1.189 177.068 176.000 -0.201 0.000 0.980 143 Q CA 1.677 57.377 55.803 -0.171 0.000 0.869 143 Q CB -0.199 28.356 28.738 -0.306 0.000 0.912 143 Q HN 0.576 nan 8.270 nan 0.000 0.436 144 F N 1.921 121.916 119.950 0.074 0.000 2.502 144 F HA -0.020 4.512 4.527 0.009 0.000 0.298 144 F C 1.932 177.788 175.800 0.093 0.000 1.111 144 F CA 1.356 59.426 58.000 0.117 0.000 1.445 144 F CB 0.129 39.267 39.000 0.229 0.000 1.081 144 F HN 0.381 nan 8.300 nan 0.000 0.558 145 E N -1.725 118.593 120.200 0.195 0.000 2.571 145 E HA 0.042 4.396 4.350 0.008 0.000 0.222 145 E C 0.350 176.991 176.600 0.067 0.000 0.904 145 E CA -0.229 56.248 56.400 0.129 0.000 1.157 145 E CB -0.301 29.470 29.700 0.117 0.000 1.158 145 E HN 0.020 nan 8.360 nan 0.000 0.540 146 N N 2.950 121.675 118.700 0.041 0.000 2.431 146 N HA 0.044 4.789 4.740 0.008 0.000 0.265 146 N C -1.610 173.907 175.510 0.012 0.000 1.184 146 N CA -1.682 51.377 53.050 0.014 0.000 0.943 146 N CB 1.361 39.840 38.487 -0.013 0.000 1.080 146 N HN -0.014 nan 8.380 nan 0.000 0.477 147 P HA -0.051 nan 4.420 nan 0.000 0.225 147 P C 0.719 178.026 177.300 0.012 0.000 1.148 147 P CA 0.636 63.748 63.100 0.020 0.000 0.779 147 P CB 0.105 31.817 31.700 0.020 0.000 0.780 148 A N 0.184 123.004 122.820 -0.001 0.000 2.070 148 A HA -0.230 4.095 4.320 0.008 0.000 0.220 148 A C 2.291 179.852 177.584 -0.039 0.000 1.159 148 A CA 1.693 53.722 52.037 -0.013 0.000 0.656 148 A CB -1.374 17.612 19.000 -0.023 0.000 0.800 148 A HN 0.191 nan 8.150 nan 0.000 0.453 149 N N 0.620 119.300 118.700 -0.033 0.000 2.047 149 N HA -0.084 4.660 4.740 0.008 0.000 0.193 149 N C -0.801 174.734 175.510 0.040 0.000 1.055 149 N CA 1.812 54.844 53.050 -0.030 0.000 0.847 149 N CB -1.025 37.448 38.487 -0.024 0.000 1.038 149 N HN 0.260 nan 8.380 nan 0.000 0.427 150 P HA -0.112 nan 4.420 nan 0.000 0.220 150 P C 1.266 178.621 177.300 0.092 0.000 1.148 150 P CA 1.311 64.493 63.100 0.136 0.000 0.803 150 P CB 0.017 31.767 31.700 0.083 0.000 0.782 151 Q N 0.198 120.021 119.800 0.038 0.000 2.084 151 Q HA -0.150 4.195 4.340 0.008 0.000 0.202 151 Q C 2.054 178.063 176.000 0.015 0.000 0.978 151 Q CA 1.247 57.067 55.803 0.028 0.000 0.844 151 Q CB -1.315 27.436 28.738 0.022 0.000 0.898 151 Q HN 0.103 nan 8.270 nan 0.000 0.426 152 I N 0.134 120.677 120.570 -0.046 0.000 2.361 152 I HA -0.245 3.930 4.170 0.008 0.000 0.251 152 I C 1.723 177.770 176.117 -0.116 0.000 1.133 152 I CA 1.538 62.783 61.300 -0.092 0.000 1.413 152 I CB -0.334 37.557 38.000 -0.182 0.000 1.073 152 I HN 0.337 nan 8.210 nan 0.000 0.424 153 H N -0.187 118.900 119.070 0.028 0.000 2.389 153 H HA -0.070 4.490 4.556 0.008 0.000 0.299 153 H C 2.279 177.637 175.328 0.049 0.000 1.081 153 H CA 1.384 57.452 56.048 0.034 0.000 1.345 153 H CB -0.280 29.493 29.762 0.018 0.000 1.393 153 H HN 0.342 nan 8.280 nan 0.000 0.520 154 R N 1.158 121.744 120.500 0.143 0.000 2.120 154 R HA -0.110 4.235 4.340 0.008 0.000 0.234 154 R C 1.660 178.010 176.300 0.083 0.000 1.123 154 R CA 1.338 57.492 56.100 0.091 0.000 0.975 154 R CB 0.203 30.530 30.300 0.044 0.000 0.866 154 R HN 0.409 nan 8.270 nan 0.000 0.446 155 E N -1.497 118.750 120.200 0.077 0.000 2.250 155 E HA -0.048 4.306 4.350 0.008 0.000 0.192 155 E C 1.379 178.046 176.600 0.111 0.000 0.986 155 E CA 1.379 57.827 56.400 0.080 0.000 0.849 155 E CB 0.597 30.339 29.700 0.070 0.000 0.797 155 E HN 0.511 nan 8.360 nan 0.000 0.482 156 T N -3.081 111.541 114.554 0.113 0.000 3.330 156 T HA 0.019 4.374 4.350 0.008 0.000 0.240 156 T C 2.114 176.898 174.700 0.140 0.000 0.988 156 T CA 0.555 62.726 62.100 0.119 0.000 1.253 156 T CB -0.433 68.489 68.868 0.090 0.000 1.163 156 T HN -0.154 nan 8.240 nan 0.000 0.382 157 T N 1.896 116.544 114.554 0.157 0.000 2.684 157 T HA 0.059 4.414 4.350 0.008 0.000 0.267 157 T C 2.182 176.981 174.700 0.165 0.000 1.036 157 T CA 1.686 63.893 62.100 0.179 0.000 1.148 157 T CB -1.191 67.857 68.868 0.299 0.000 0.863 157 T HN 0.600 nan 8.240 nan 0.000 0.436 158 G N 2.428 111.341 108.800 0.187 0.000 2.453 158 G HA2 -0.130 3.835 3.960 0.008 0.000 0.215 158 G HA3 -0.130 3.835 3.960 0.008 0.000 0.215 158 G C -0.671 174.391 174.900 0.270 0.000 1.201 158 G CA 0.630 45.857 45.100 0.211 0.000 0.784 158 G HN 0.399 nan 8.290 nan 0.000 0.545 159 P HA -0.054 nan 4.420 nan 0.000 0.216 159 P C 1.599 179.013 177.300 0.191 0.000 1.150 159 P CA 1.393 64.696 63.100 0.339 0.000 0.843 159 P CB -0.015 31.895 31.700 0.350 0.000 0.787 160 E N -0.719 119.573 120.200 0.153 0.000 2.085 160 E HA -0.170 4.185 4.350 0.008 0.000 0.194 160 E C 1.976 178.617 176.600 0.068 0.000 0.994 160 E CA 1.002 57.461 56.400 0.098 0.000 0.801 160 E CB -0.590 29.163 29.700 0.088 0.000 0.743 160 E HN 0.269 nan 8.360 nan 0.000 0.453 161 I N 0.443 121.067 120.570 0.090 0.000 2.179 161 I HA -0.258 3.917 4.170 0.008 0.000 0.242 161 I C 2.404 178.543 176.117 0.037 0.000 1.088 161 I CA 0.954 62.291 61.300 0.062 0.000 1.357 161 I CB -0.372 37.680 38.000 0.087 0.000 1.051 161 I HN 0.374 nan 8.210 nan 0.000 0.409 162 W N 2.706 123.906 121.300 -0.168 0.000 2.335 162 W HA -0.262 4.399 4.660 0.003 0.000 0.311 162 W C 2.363 178.716 176.519 -0.277 0.000 1.213 162 W CA 1.744 58.884 57.345 -0.342 0.000 1.274 162 W CB -0.091 28.851 29.460 -0.863 0.000 1.148 162 W HN 0.091 nan 8.180 nan 0.000 0.498 163 K N -0.299 120.031 120.400 -0.116 0.000 2.025 163 K HA -0.171 4.154 4.320 0.008 0.000 0.207 163 K C 1.431 177.937 176.600 -0.157 0.000 1.049 163 K CA 1.814 58.019 56.287 -0.137 0.000 0.933 163 K CB -0.449 32.050 32.500 -0.001 0.000 0.714 163 K HN -0.068 nan 8.250 nan 0.000 0.438 164 D N -0.005 120.333 120.400 -0.102 0.000 2.269 164 D HA -0.086 4.559 4.640 0.008 0.000 0.208 164 D C 1.626 177.850 176.300 -0.127 0.000 0.963 164 D CA 1.265 55.213 54.000 -0.086 0.000 0.864 164 D CB -0.039 40.736 40.800 -0.042 0.000 0.936 164 D HN 0.338 nan 8.370 nan 0.000 0.505 165 T N -2.730 111.710 114.554 -0.189 0.000 3.086 165 T HA 0.034 4.389 4.350 0.008 0.000 0.250 165 T C 0.116 174.625 174.700 -0.318 0.000 1.074 165 T CA -0.274 61.696 62.100 -0.217 0.000 0.988 165 T CB 0.216 68.966 68.868 -0.197 0.000 0.988 165 T HN -0.217 nan 8.240 nan 0.000 0.530 166 D N 1.487 121.659 120.400 -0.380 0.000 2.708 166 D HA -0.158 4.486 4.640 0.008 0.000 0.236 166 D C 1.271 177.171 176.300 -0.667 0.000 1.146 166 D CA 1.509 55.250 54.000 -0.431 0.000 0.662 166 D CB -1.750 38.900 40.800 -0.250 0.000 1.059 166 D HN 0.924 nan 8.370 nan 0.000 0.428 167 G N -0.449 107.633 108.800 -1.196 0.000 2.166 167 G HA2 -0.443 3.522 3.960 0.008 0.000 0.260 167 G HA3 -0.443 3.522 3.960 0.008 0.000 0.260 167 G C 1.041 175.480 174.900 -0.768 0.000 0.986 167 G CA 0.936 44.970 45.100 -1.777 0.000 0.683 167 G HN 0.525 nan 8.290 nan 0.000 0.527 168 K N -0.489 119.642 120.400 -0.449 0.000 2.400 168 K HA 0.309 4.634 4.320 0.008 0.000 0.194 168 K C 1.435 177.969 176.600 -0.111 0.000 1.033 168 K CA 0.367 56.527 56.287 -0.211 0.000 1.021 168 K CB 0.691 33.095 32.500 -0.160 0.000 0.808 168 K HN 0.414 nan 8.250 nan 0.000 0.505 169 V N 2.661 122.507 119.914 -0.113 0.000 2.584 169 V HA -0.133 3.991 4.120 0.008 0.000 0.303 169 V C 0.233 176.359 176.094 0.053 0.000 1.035 169 V CA 0.995 63.289 62.300 -0.011 0.000 1.172 169 V CB 0.478 32.321 31.823 0.033 0.000 0.896 169 V HN 0.261 nan 8.190 nan 0.000 0.486 170 D N 4.321 124.754 120.400 0.055 0.000 2.454 170 D HA 0.208 4.853 4.640 0.008 0.000 0.219 170 D C -0.213 176.141 176.300 0.091 0.000 1.081 170 D CA 0.608 54.664 54.000 0.093 0.000 0.867 170 D CB 1.187 42.054 40.800 0.113 0.000 1.054 170 D HN 0.444 nan 8.370 nan 0.000 0.500 171 V N 1.431 121.366 119.914 0.034 0.000 2.733 171 V HA 0.348 4.472 4.120 0.008 0.000 0.306 171 V C -0.427 175.646 176.094 -0.035 0.000 1.084 171 V CA -0.858 61.426 62.300 -0.026 0.000 0.905 171 V CB 2.973 34.694 31.823 -0.170 0.000 1.010 171 V HN -0.275 nan 8.190 nan 0.000 0.424 172 V N 4.693 124.590 119.914 -0.028 0.000 2.448 172 V HA 0.573 4.697 4.120 0.008 0.000 0.295 172 V C -0.434 175.624 176.094 -0.061 0.000 1.025 172 V CA -0.571 61.710 62.300 -0.032 0.000 0.859 172 V CB 2.063 33.885 31.823 -0.001 0.000 0.988 172 V HN 0.629 nan 8.190 nan 0.000 0.431 173 V N 4.032 123.900 119.914 -0.076 0.000 2.409 173 V HA 0.893 5.018 4.120 0.008 0.000 0.291 173 V C 0.103 176.149 176.094 -0.080 0.000 1.020 173 V CA -0.355 61.893 62.300 -0.087 0.000 0.848 173 V CB 1.514 33.272 31.823 -0.109 0.000 0.990 173 V HN 1.015 nan 8.190 nan 0.000 0.430 174 A N 3.518 126.292 122.820 -0.077 0.000 2.437 174 A HA 0.807 5.132 4.320 0.008 0.000 0.293 174 A C 0.145 177.683 177.584 -0.077 0.000 1.038 174 A CA -0.109 51.880 52.037 -0.080 0.000 0.708 174 A CB 1.389 20.335 19.000 -0.089 0.000 1.251 174 A HN 1.104 nan 8.150 nan 0.000 0.409 175 G N 0.301 109.055 108.800 -0.077 0.000 2.484 175 G HA2 0.462 4.427 3.960 0.008 0.000 0.235 175 G HA3 0.462 4.427 3.960 0.008 0.000 0.235 175 G C -0.348 174.511 174.900 -0.068 0.000 1.282 175 G CA -0.013 45.044 45.100 -0.072 0.000 0.857 175 G HN 1.039 nan 8.290 nan 0.000 0.571 176 V N 2.513 122.388 119.914 -0.065 0.000 2.357 176 V HA 0.570 4.695 4.120 0.008 0.000 0.284 176 V C 1.026 177.094 176.094 -0.042 0.000 1.018 176 V CA 0.423 62.689 62.300 -0.057 0.000 0.841 176 V CB 1.003 32.791 31.823 -0.059 0.000 0.991 176 V HN 0.977 nan 8.190 nan 0.000 0.437 177 G N 3.020 111.808 108.800 -0.021 0.000 2.598 177 G HA2 0.013 3.977 3.960 0.008 0.000 0.225 177 G HA3 0.013 3.977 3.960 0.008 0.000 0.225 177 G C 1.389 176.339 174.900 0.082 0.000 1.631 177 G CA 0.987 46.104 45.100 0.028 0.000 0.821 177 G HN 0.654 nan 8.290 nan 0.000 0.610 178 T N -2.142 112.398 114.554 -0.022 0.000 3.067 178 T HA 0.343 4.697 4.350 0.008 0.000 0.261 178 T C 2.000 176.722 174.700 0.037 0.000 1.110 178 T CA 1.169 63.251 62.100 -0.029 0.000 1.113 178 T CB 0.094 68.803 68.868 -0.265 0.000 0.917 178 T HN 1.666 nan 8.240 nan 0.000 0.499 179 G N 0.337 109.133 108.800 -0.007 0.000 2.225 179 G HA2 -0.242 3.723 3.960 0.008 0.000 0.254 179 G HA3 -0.242 3.723 3.960 0.008 0.000 0.254 179 G C 1.235 176.119 174.900 -0.026 0.000 0.988 179 G CA 0.138 45.231 45.100 -0.013 0.000 0.625 179 G HN 0.935 nan 8.290 nan 0.000 0.527 180 G N 0.568 109.358 108.800 -0.017 0.000 2.440 180 G HA2 -0.014 3.951 3.960 0.008 0.000 0.218 180 G HA3 -0.014 3.951 3.960 0.008 0.000 0.218 180 G C 1.939 176.792 174.900 -0.078 0.000 1.154 180 G CA 2.218 47.343 45.100 0.042 0.000 0.767 180 G HN 0.806 nan 8.290 nan 0.000 0.552 181 S N 0.358 115.832 115.700 -0.377 0.000 2.343 181 S HA -0.114 4.361 4.470 0.008 0.000 0.219 181 S C 2.221 176.646 174.600 -0.293 0.000 1.033 181 S CA 1.088 58.853 58.200 -0.725 0.000 1.014 181 S CB -0.290 62.575 63.200 -0.559 0.000 0.915 181 S HN 0.260 nan 8.310 nan 0.000 0.435 182 I N 1.836 122.307 120.570 -0.166 0.000 2.286 182 I HA -0.154 4.020 4.170 0.008 0.000 0.248 182 I C 2.187 178.278 176.117 -0.043 0.000 1.115 182 I CA 1.511 62.760 61.300 -0.085 0.000 1.392 182 I CB -0.901 37.061 38.000 -0.064 0.000 1.065 182 I HN 0.209 nan 8.210 nan 0.000 0.418 183 T N 0.080 114.615 114.554 -0.032 0.000 2.674 183 T HA -0.105 4.250 4.350 0.008 0.000 0.265 183 T C 1.788 176.502 174.700 0.023 0.000 1.039 183 T CA 1.528 63.630 62.100 0.003 0.000 1.150 183 T CB -1.039 67.840 68.868 0.017 0.000 0.864 183 T HN 0.545 nan 8.240 nan 0.000 0.427 184 G N 1.011 109.840 108.800 0.048 0.000 2.402 184 G HA2 -0.105 3.860 3.960 0.008 0.000 0.216 184 G HA3 -0.105 3.860 3.960 0.008 0.000 0.216 184 G C 1.570 176.523 174.900 0.087 0.000 1.162 184 G CA 0.444 45.603 45.100 0.099 0.000 0.777 184 G HN 0.481 nan 8.290 nan 0.000 0.539 185 I N 1.073 121.682 120.570 0.065 0.000 2.163 185 I HA -0.194 3.981 4.170 0.008 0.000 0.243 185 I C 3.021 179.181 176.117 0.071 0.000 1.085 185 I CA 1.261 62.605 61.300 0.074 0.000 1.347 185 I CB -0.198 37.822 38.000 0.032 0.000 1.044 185 I HN 0.099 nan 8.210 nan 0.000 0.408 186 S N 0.302 116.027 115.700 0.041 0.000 2.368 186 S HA -0.134 4.341 4.470 0.008 0.000 0.224 186 S C 2.042 176.660 174.600 0.030 0.000 1.029 186 S CA 1.115 59.338 58.200 0.038 0.000 0.988 186 S CB -0.254 62.959 63.200 0.022 0.000 0.838 186 S HN 0.355 nan 8.310 nan 0.000 0.462 187 R N 1.314 121.826 120.500 0.020 0.000 2.083 187 R HA -0.047 4.298 4.340 0.008 0.000 0.237 187 R C 2.625 178.907 176.300 -0.030 0.000 1.137 187 R CA 1.320 57.417 56.100 -0.005 0.000 0.951 187 R CB -0.591 29.707 30.300 -0.003 0.000 0.851 187 R HN 0.405 nan 8.270 nan 0.000 0.434 188 A N 1.242 124.064 122.820 0.004 0.000 1.865 188 A HA -0.185 4.140 4.320 0.008 0.000 0.217 188 A C 2.180 179.773 177.584 0.016 0.000 1.191 188 A CA 1.518 53.547 52.037 -0.013 0.000 0.623 188 A CB -0.558 18.523 19.000 0.135 0.000 0.826 188 A HN 0.204 nan 8.150 nan 0.000 0.444 189 I N -0.971 119.672 120.570 0.123 0.000 2.233 189 I HA -0.204 3.971 4.170 0.008 0.000 0.243 189 I C 2.473 178.600 176.117 0.017 0.000 1.093 189 I CA 1.475 62.860 61.300 0.143 0.000 1.380 189 I CB -0.246 37.877 38.000 0.205 0.000 1.067 189 I HN 0.262 nan 8.210 nan 0.000 0.413 190 K N 0.529 120.938 120.400 0.015 0.000 2.103 190 K HA -0.006 4.319 4.320 0.008 0.000 0.204 190 K C 1.966 178.535 176.600 -0.051 0.000 1.052 190 K CA 1.150 57.436 56.287 -0.001 0.000 0.945 190 K CB 0.082 32.590 32.500 0.014 0.000 0.722 190 K HN 0.275 nan 8.250 nan 0.000 0.443 191 L N 0.133 121.304 121.223 -0.087 0.000 2.262 191 L HA 0.001 4.346 4.340 0.008 0.000 0.197 191 L C 1.619 178.365 176.870 -0.207 0.000 1.073 191 L CA 0.497 55.269 54.840 -0.114 0.000 0.800 191 L CB -0.226 41.780 42.059 -0.089 0.000 0.987 191 L HN 0.015 nan 8.230 nan 0.000 0.470 192 D N 0.276 120.476 120.400 -0.333 0.000 2.162 192 D HA -0.074 4.571 4.640 0.008 0.000 0.203 192 D C 1.786 177.609 176.300 -0.796 0.000 0.967 192 D CA 1.461 55.107 54.000 -0.589 0.000 0.840 192 D CB 0.103 40.428 40.800 -0.792 0.000 0.972 192 D HN 0.231 nan 8.370 nan 0.000 0.482 193 F N -0.352 119.337 119.950 -0.435 0.000 2.721 193 F HA 0.310 4.840 4.527 0.005 0.000 0.301 193 F C 1.826 177.343 175.800 -0.471 0.000 1.096 193 F CA 0.128 57.690 58.000 -0.729 0.000 1.308 193 F CB 0.204 38.157 39.000 -1.745 0.000 1.086 193 F HN -0.020 nan 8.300 nan 0.000 0.587 194 G N 1.212 109.920 108.800 -0.154 0.000 2.153 194 G HA2 -0.349 3.616 3.960 0.008 0.000 0.252 194 G HA3 -0.349 3.616 3.960 0.008 0.000 0.252 194 G C 0.375 175.286 174.900 0.020 0.000 0.994 194 G CA 0.247 45.315 45.100 -0.053 0.000 0.698 194 G HN 0.378 nan 8.290 nan 0.000 0.521 195 K N 0.082 120.505 120.400 0.040 0.000 2.185 195 K HA 0.491 4.815 4.320 0.008 0.000 0.269 195 K C 0.563 177.232 176.600 0.115 0.000 0.987 195 K CA -0.735 55.638 56.287 0.144 0.000 0.865 195 K CB 0.732 33.429 32.500 0.329 0.000 1.090 195 K HN 0.070 nan 8.250 nan 0.000 0.450 196 Q N 5.493 125.355 119.800 0.104 0.000 3.184 196 Q HA 0.124 4.469 4.340 0.008 0.000 0.288 196 Q C -0.200 175.860 176.000 0.099 0.000 1.412 196 Q CA -0.186 55.667 55.803 0.084 0.000 0.991 196 Q CB -0.616 28.163 28.738 0.068 0.000 1.688 196 Q HN 0.577 nan 8.270 nan 0.000 0.554 197 I N -2.327 118.309 120.570 0.110 0.000 3.211 197 I HA 0.390 4.565 4.170 0.008 0.000 0.297 197 I C -0.123 176.053 176.117 0.099 0.000 1.095 197 I CA -0.763 60.606 61.300 0.114 0.000 1.239 197 I CB 0.999 39.072 38.000 0.120 0.000 1.455 197 I HN -0.012 nan 8.210 nan 0.000 0.630 198 T N 2.672 117.290 114.554 0.107 0.000 2.733 198 T HA 0.283 4.638 4.350 0.008 0.000 0.294 198 T C -0.128 174.597 174.700 0.043 0.000 0.956 198 T CA -0.343 61.815 62.100 0.098 0.000 0.987 198 T CB 0.574 69.544 68.868 0.170 0.000 0.920 198 T HN 0.593 nan 8.240 nan 0.000 0.470 199 S N 2.900 118.621 115.700 0.035 0.000 2.438 199 S HA 0.436 4.911 4.470 0.008 0.000 0.293 199 S C 0.008 174.605 174.600 -0.005 0.000 1.141 199 S CA -0.725 57.481 58.200 0.010 0.000 1.080 199 S CB 0.700 63.908 63.200 0.014 0.000 0.978 199 S HN 0.500 nan 8.310 nan 0.000 0.479 200 V N 3.295 123.191 119.914 -0.031 0.000 2.350 200 V HA 0.578 4.703 4.120 0.008 0.000 0.285 200 V C 0.348 176.414 176.094 -0.047 0.000 1.014 200 V CA -0.877 61.397 62.300 -0.042 0.000 0.831 200 V CB 1.015 32.792 31.823 -0.077 0.000 1.000 200 V HN 0.952 nan 8.190 nan 0.000 0.433 201 A N 5.108 127.905 122.820 -0.039 0.000 2.354 201 A HA 0.738 5.063 4.320 0.008 0.000 0.269 201 A C -0.311 177.241 177.584 -0.054 0.000 1.109 201 A CA -0.269 51.740 52.037 -0.046 0.000 0.800 201 A CB 0.773 19.750 19.000 -0.038 0.000 1.045 201 A HN 0.688 nan 8.150 nan 0.000 0.489 202 V N 3.048 122.923 119.914 -0.065 0.000 2.495 202 V HA 0.575 4.700 4.120 0.008 0.000 0.298 202 V C -0.061 175.983 176.094 -0.085 0.000 1.031 202 V CA -0.422 61.834 62.300 -0.072 0.000 0.871 202 V CB 1.343 33.120 31.823 -0.077 0.000 0.988 202 V HN 1.105 nan 8.190 nan 0.000 0.432 203 E N 4.860 125.003 120.200 -0.094 0.000 2.429 203 E HA 0.659 5.014 4.350 0.008 0.000 0.276 203 E C -3.173 173.333 176.600 -0.157 0.000 0.953 203 E CA -2.587 53.736 56.400 -0.129 0.000 0.787 203 E CB 2.638 32.270 29.700 -0.112 0.000 1.307 203 E HN 0.347 nan 8.360 nan 0.000 0.458 204 P HA -0.006 nan 4.420 nan 0.000 0.276 204 P C 0.675 177.887 177.300 -0.146 0.000 1.230 204 P CA -0.409 62.541 63.100 -0.251 0.000 0.776 204 P CB 1.205 32.588 31.700 -0.529 0.000 0.888 205 V N 2.983 122.843 119.914 -0.091 0.000 2.568 205 V HA -0.254 3.871 4.120 0.008 0.000 0.253 205 V C 1.505 177.576 176.094 -0.038 0.000 1.072 205 V CA 2.110 64.379 62.300 -0.052 0.000 1.084 205 V CB -0.893 30.910 31.823 -0.033 0.000 0.676 205 V HN 0.525 nan 8.190 nan 0.000 0.469 206 E N -0.189 119.990 120.200 -0.036 0.000 2.274 206 E HA -0.025 4.330 4.350 0.008 0.000 0.194 206 E C 1.264 177.871 176.600 0.011 0.000 0.996 206 E CA 0.931 57.335 56.400 0.007 0.000 0.840 206 E CB 0.069 29.805 29.700 0.061 0.000 0.772 206 E HN 0.444 nan 8.360 nan 0.000 0.491 207 S N 0.260 115.939 115.700 -0.035 0.000 2.512 207 S HA 0.193 4.667 4.470 0.008 0.000 0.161 207 S C -2.683 171.885 174.600 -0.053 0.000 1.383 207 S CA -1.083 57.107 58.200 -0.017 0.000 1.248 207 S CB 0.441 63.663 63.200 0.037 0.000 1.488 207 S HN -0.078 nan 8.310 nan 0.000 0.382 208 P HA 0.188 nan 4.420 nan 0.000 0.212 208 P C 1.239 178.520 177.300 -0.031 0.000 1.816 208 P CA -0.221 62.852 63.100 -0.045 0.000 0.944 208 P CB 0.132 31.812 31.700 -0.034 0.000 1.896 209 V N -1.419 118.475 119.914 -0.033 0.000 2.548 209 V HA -0.180 3.945 4.120 0.008 0.000 0.249 209 V C 2.038 178.123 176.094 -0.016 0.000 1.055 209 V CA 1.037 63.327 62.300 -0.016 0.000 1.065 209 V CB -1.322 30.495 31.823 -0.009 0.000 0.681 209 V HN 0.061 nan 8.190 nan 0.000 0.462 210 I N 1.236 121.788 120.570 -0.030 0.000 2.202 210 I HA -0.173 4.002 4.170 0.008 0.000 0.242 210 I C 2.838 178.947 176.117 -0.013 0.000 1.091 210 I CA 1.833 63.120 61.300 -0.021 0.000 1.368 210 I CB -0.616 37.365 38.000 -0.031 0.000 1.058 210 I HN 0.266 nan 8.210 nan 0.000 0.410 211 S N 0.318 116.008 115.700 -0.018 0.000 2.359 211 S HA -0.271 4.204 4.470 0.008 0.000 0.224 211 S C 1.988 176.585 174.600 -0.005 0.000 1.035 211 S CA 1.506 59.700 58.200 -0.011 0.000 1.018 211 S CB -0.394 62.797 63.200 -0.015 0.000 0.876 211 S HN 0.463 nan 8.310 nan 0.000 0.448 212 Q N 0.379 120.176 119.800 -0.005 0.000 2.050 212 Q HA -0.096 4.249 4.340 0.008 0.000 0.202 212 Q C 2.456 178.458 176.000 0.004 0.000 0.980 212 Q CA 1.730 57.533 55.803 0.001 0.000 0.840 212 Q CB -0.581 28.158 28.738 0.002 0.000 0.898 212 Q HN 0.466 nan 8.270 nan 0.000 0.424 213 T N 1.512 116.069 114.554 0.006 0.000 2.635 213 T HA -0.157 4.198 4.350 0.008 0.000 0.267 213 T C 1.795 176.500 174.700 0.008 0.000 1.040 213 T CA 1.131 63.237 62.100 0.010 0.000 1.156 213 T CB -0.293 68.583 68.868 0.014 0.000 0.863 213 T HN 0.186 nan 8.240 nan 0.000 0.430 214 L N 0.488 121.714 121.223 0.006 0.000 2.275 214 L HA 0.020 4.365 4.340 0.008 0.000 0.215 214 L C 2.697 179.571 176.870 0.006 0.000 1.119 214 L CA 0.784 55.628 54.840 0.007 0.000 0.790 214 L CB -0.464 41.598 42.059 0.005 0.000 0.919 214 L HN 0.247 nan 8.230 nan 0.000 0.443 215 A N -0.526 122.297 122.820 0.005 0.000 2.218 215 A HA 0.273 4.598 4.320 0.008 0.000 0.209 215 A C 1.736 179.324 177.584 0.005 0.000 1.168 215 A CA 0.652 52.692 52.037 0.005 0.000 0.804 215 A CB -0.337 18.665 19.000 0.004 0.000 0.834 215 A HN 0.467 nan 8.150 nan 0.000 0.482 216 G N -0.182 108.622 108.800 0.006 0.000 2.198 216 G HA2 -0.254 3.711 3.960 0.008 0.000 0.260 216 G HA3 -0.254 3.711 3.960 0.008 0.000 0.260 216 G C -0.131 174.772 174.900 0.006 0.000 1.025 216 G CA 0.617 45.721 45.100 0.007 0.000 0.769 216 G HN 0.660 nan 8.290 nan 0.000 0.507 217 E N -0.241 119.963 120.200 0.006 0.000 2.250 217 E HA 0.442 4.797 4.350 0.008 0.000 0.265 217 E C 0.333 176.937 176.600 0.007 0.000 1.033 217 E CA -0.857 55.546 56.400 0.006 0.000 0.888 217 E CB 1.079 30.781 29.700 0.004 0.000 1.151 217 E HN 0.306 nan 8.360 nan 0.000 0.412 218 E N 1.060 121.264 120.200 0.007 0.000 2.465 218 E HA -0.007 4.348 4.350 0.008 0.000 0.260 218 E C -0.865 175.741 176.600 0.010 0.000 0.980 218 E CA -0.143 56.262 56.400 0.008 0.000 0.927 218 E CB 0.713 30.417 29.700 0.007 0.000 0.934 218 E HN 0.139 nan 8.360 nan 0.000 0.459 219 V N 6.074 125.996 119.914 0.013 0.000 2.427 219 V HA 0.072 4.197 4.120 0.008 0.000 0.268 219 V C 0.094 176.199 176.094 0.019 0.000 1.046 219 V CA 0.349 62.660 62.300 0.018 0.000 0.970 219 V CB 0.568 32.407 31.823 0.026 0.000 1.001 219 V HN 0.555 nan 8.190 nan 0.000 0.476 220 K N 6.814 127.225 120.400 0.017 0.000 2.592 220 K HA 0.369 4.694 4.320 0.008 0.000 0.212 220 K C -2.607 174.007 176.600 0.024 0.000 1.013 220 K CA -1.408 54.890 56.287 0.019 0.000 1.034 220 K CB 1.569 34.077 32.500 0.014 0.000 1.292 220 K HN 0.439 nan 8.250 nan 0.000 0.521 221 P HA 0.167 nan 4.420 nan 0.000 0.272 221 P C -0.075 177.254 177.300 0.048 0.000 1.240 221 P CA -0.199 62.927 63.100 0.044 0.000 0.791 221 P CB 1.180 32.916 31.700 0.061 0.000 0.978 222 G N 0.193 109.034 108.800 0.068 0.000 2.692 222 G HA2 0.587 4.551 3.960 0.008 0.000 0.291 222 G HA3 0.587 4.551 3.960 0.008 0.000 0.291 222 G C -3.146 171.823 174.900 0.113 0.000 1.423 222 G CA -1.194 43.949 45.100 0.071 0.000 0.843 222 G HN 0.343 nan 8.290 nan 0.000 0.486 223 P HA 0.302 nan 4.420 nan 0.000 0.274 223 P C -0.877 176.483 177.300 0.100 0.000 1.231 223 P CA 0.082 63.204 63.100 0.037 0.000 0.790 223 P CB 1.080 32.782 31.700 0.003 0.000 0.951 224 H N -0.758 118.317 119.070 0.008 0.000 2.948 224 H HA 0.349 4.910 4.556 0.008 0.000 0.315 224 H C -0.823 174.510 175.328 0.008 0.000 1.360 224 H CA -0.841 55.209 56.048 0.003 0.000 1.125 224 H CB 0.820 30.579 29.762 -0.003 0.000 1.844 224 H HN 0.249 nan 8.280 nan 0.000 0.529 225 K N 0.937 121.408 120.400 0.119 0.000 2.387 225 K HA 0.330 4.654 4.320 0.008 0.000 0.203 225 K C 0.232 176.903 176.600 0.117 0.000 1.030 225 K CA -0.019 56.297 56.287 0.048 0.000 1.099 225 K CB 0.534 33.057 32.500 0.037 0.000 0.863 225 K HN 0.387 nan 8.250 nan 0.000 0.529 226 I N 3.006 123.791 120.570 0.357 0.000 2.213 226 I HA 0.033 4.208 4.170 0.008 0.000 0.295 226 I C -0.026 176.219 176.117 0.213 0.000 1.172 226 I CA -0.203 61.226 61.300 0.214 0.000 1.443 226 I CB -0.343 37.721 38.000 0.105 0.000 1.491 226 I HN -0.000 nan 8.210 nan 0.000 0.652 227 Q N 3.950 123.823 119.800 0.122 0.000 2.269 227 Q HA 0.092 4.437 4.340 0.008 0.000 0.300 227 Q C 1.316 177.404 176.000 0.146 0.000 1.070 227 Q CA 1.075 56.965 55.803 0.145 0.000 0.957 227 Q CB 0.461 29.337 28.738 0.230 0.000 1.131 227 Q HN 0.963 nan 8.270 nan 0.000 0.377 228 G N 2.127 111.014 108.800 0.145 0.000 2.238 228 G HA2 -0.230 3.735 3.960 0.008 0.000 0.217 228 G HA3 -0.230 3.735 3.960 0.008 0.000 0.217 228 G C 0.140 175.097 174.900 0.095 0.000 0.996 228 G CA 0.088 45.256 45.100 0.113 0.000 0.632 228 G HN 0.709 nan 8.290 nan 0.000 0.503 229 I N -3.085 117.557 120.570 0.119 0.000 3.264 229 I HA 0.789 4.964 4.170 0.008 0.000 0.309 229 I C 1.087 177.268 176.117 0.106 0.000 1.099 229 I CA -0.601 60.736 61.300 0.061 0.000 0.989 229 I CB 1.841 39.827 38.000 -0.024 0.000 1.250 229 I HN 1.599 nan 8.210 nan 0.000 0.478 230 G N 1.623 110.400 108.800 -0.038 0.000 2.351 230 G HA2 -0.135 3.830 3.960 0.008 0.000 0.297 230 G HA3 -0.135 3.830 3.960 0.008 0.000 0.297 230 G C 0.634 175.600 174.900 0.110 0.000 1.054 230 G CA 0.379 45.443 45.100 -0.059 0.000 1.123 230 G HN 1.387 nan 8.290 nan 0.000 0.512 231 A N -0.236 122.542 122.820 -0.070 0.000 2.172 231 A HA 0.482 4.807 4.320 0.008 0.000 0.216 231 A C 2.744 180.241 177.584 -0.145 0.000 1.154 231 A CA 1.929 53.865 52.037 -0.169 0.000 0.701 231 A CB -0.316 18.371 19.000 -0.522 0.000 0.789 231 A HN 2.690 nan 8.150 nan 0.000 0.465 232 G N -2.358 106.374 108.800 -0.114 0.000 2.157 232 G HA2 -0.210 3.755 3.960 0.008 0.000 0.248 232 G HA3 -0.210 3.755 3.960 0.008 0.000 0.248 232 G C 0.070 175.044 174.900 0.123 0.000 0.979 232 G CA 0.482 45.603 45.100 0.035 0.000 0.650 232 G HN 1.546 nan 8.290 nan 0.000 0.529 233 F N -1.921 118.004 119.950 -0.042 0.000 2.745 233 F HA 0.799 5.331 4.527 0.008 0.000 0.316 233 F C -0.541 175.242 175.800 -0.028 0.000 1.155 233 F CA -2.333 55.638 58.000 -0.049 0.000 0.937 233 F CB 0.753 39.699 39.000 -0.090 0.000 1.361 233 F HN -0.058 nan 8.300 nan 0.000 0.472 234 I N 3.159 123.833 120.570 0.173 0.000 2.301 234 I HA 0.313 4.487 4.170 0.008 0.000 0.292 234 I C -2.318 173.934 176.117 0.225 0.000 1.046 234 I CA -1.942 59.409 61.300 0.086 0.000 1.282 234 I CB 0.161 38.212 38.000 0.086 0.000 1.409 234 I HN 0.384 nan 8.210 nan 0.000 0.484 235 P HA 0.263 nan 4.420 nan 0.000 0.277 235 P C 0.612 178.049 177.300 0.228 0.000 1.240 235 P CA -0.598 62.693 63.100 0.317 0.000 0.798 235 P CB 1.208 33.107 31.700 0.331 0.000 0.979 236 K N 0.946 121.488 120.400 0.237 0.000 2.152 236 K HA -0.101 4.224 4.320 0.008 0.000 0.206 236 K C 0.915 177.585 176.600 0.117 0.000 1.048 236 K CA 1.164 57.539 56.287 0.147 0.000 0.933 236 K CB -0.234 32.342 32.500 0.127 0.000 0.721 236 K HN 0.397 nan 8.250 nan 0.000 0.447 237 N N 1.032 119.813 118.700 0.136 0.000 2.449 237 N HA -0.037 4.708 4.740 0.008 0.000 0.191 237 N C -0.238 175.311 175.510 0.065 0.000 1.161 237 N CA 0.136 53.239 53.050 0.088 0.000 0.863 237 N CB 0.051 38.584 38.487 0.076 0.000 0.980 237 N HN 0.043 nan 8.380 nan 0.000 0.458 238 L N 1.362 122.626 121.223 0.068 0.000 2.255 238 L HA 0.253 4.598 4.340 0.008 0.000 0.289 238 L C -0.377 176.514 176.870 0.035 0.000 1.046 238 L CA -0.547 54.316 54.840 0.038 0.000 0.816 238 L CB 0.817 42.892 42.059 0.027 0.000 1.197 238 L HN -0.166 nan 8.230 nan 0.000 0.427 239 D N 4.632 125.047 120.400 0.025 0.000 2.453 239 D HA 0.098 4.743 4.640 0.008 0.000 0.223 239 D C 1.173 177.482 176.300 0.016 0.000 1.183 239 D CA 0.072 54.085 54.000 0.022 0.000 0.933 239 D CB 0.459 41.270 40.800 0.019 0.000 1.038 239 D HN 0.650 nan 8.370 nan 0.000 0.513 240 L N 1.958 123.192 121.223 0.018 0.000 2.187 240 L HA -0.182 4.163 4.340 0.008 0.000 0.213 240 L C 2.273 179.151 176.870 0.013 0.000 1.100 240 L CA 0.654 55.502 54.840 0.014 0.000 0.765 240 L CB -0.253 41.815 42.059 0.016 0.000 0.904 240 L HN 0.277 nan 8.230 nan 0.000 0.437 241 S N 0.693 116.401 115.700 0.014 0.000 2.400 241 S HA -0.155 4.320 4.470 0.008 0.000 0.232 241 S C 1.610 176.218 174.600 0.013 0.000 1.025 241 S CA 1.609 59.817 58.200 0.013 0.000 0.993 241 S CB -0.281 62.926 63.200 0.012 0.000 0.808 241 S HN 0.540 nan 8.310 nan 0.000 0.478 242 I N -1.515 119.062 120.570 0.013 0.000 3.956 242 I HA 0.328 4.503 4.170 0.008 0.000 0.333 242 I C -0.194 175.932 176.117 0.014 0.000 1.302 242 I CA -0.358 60.950 61.300 0.014 0.000 1.122 242 I CB -0.135 37.873 38.000 0.013 0.000 1.013 242 I HN -0.033 nan 8.210 nan 0.000 0.405 243 I N 2.567 123.144 120.570 0.012 0.000 2.352 243 I HA 0.152 4.326 4.170 0.008 0.000 0.290 243 I C 0.551 176.678 176.117 0.016 0.000 1.036 243 I CA 0.234 61.539 61.300 0.010 0.000 1.336 243 I CB 0.746 38.748 38.000 0.003 0.000 1.407 243 I HN 0.240 nan 8.210 nan 0.000 0.497 244 D N 5.185 125.598 120.400 0.022 0.000 2.277 244 D HA 0.082 4.727 4.640 0.008 0.000 0.209 244 D C 0.882 177.203 176.300 0.036 0.000 0.970 244 D CA 0.703 54.724 54.000 0.035 0.000 0.874 244 D CB 1.024 41.855 40.800 0.052 0.000 0.982 244 D HN 0.451 nan 8.370 nan 0.000 0.504 245 R N 0.143 120.659 120.500 0.027 0.000 2.668 245 R HA 0.469 4.814 4.340 0.008 0.000 0.272 245 R C -1.850 174.452 176.300 0.003 0.000 1.019 245 R CA -0.506 55.609 56.100 0.025 0.000 0.894 245 R CB 2.573 32.898 30.300 0.041 0.000 1.228 245 R HN -0.257 nan 8.270 nan 0.000 0.460 246 V N 3.205 123.119 119.914 -0.000 0.000 2.487 246 V HA 0.417 4.542 4.120 0.008 0.000 0.298 246 V C -0.711 175.373 176.094 -0.017 0.000 1.028 246 V CA -0.826 61.465 62.300 -0.015 0.000 0.860 246 V CB 1.771 33.584 31.823 -0.017 0.000 0.991 246 V HN 0.661 nan 8.190 nan 0.000 0.427 247 E N 2.580 122.762 120.200 -0.030 0.000 2.183 247 E HA 0.520 4.875 4.350 0.008 0.000 0.271 247 E C -0.203 176.372 176.600 -0.042 0.000 0.919 247 E CA -0.393 55.989 56.400 -0.031 0.000 0.781 247 E CB 2.324 32.003 29.700 -0.036 0.000 1.140 247 E HN 0.816 nan 8.360 nan 0.000 0.402 248 T N -1.275 113.256 114.554 -0.037 0.000 2.867 248 T HA 0.681 5.036 4.350 0.008 0.000 0.282 248 T C 0.032 174.705 174.700 -0.045 0.000 1.000 248 T CA -0.724 61.347 62.100 -0.048 0.000 1.042 248 T CB 1.142 69.985 68.868 -0.041 0.000 0.973 248 T HN 0.099 nan 8.240 nan 0.000 0.465 249 V N 2.752 122.631 119.914 -0.058 0.000 2.841 249 V HA 0.473 4.598 4.120 0.008 0.000 0.310 249 V C -0.457 175.605 176.094 -0.052 0.000 1.090 249 V CA -1.192 61.079 62.300 -0.049 0.000 0.930 249 V CB 2.033 33.823 31.823 -0.054 0.000 1.014 249 V HN 1.182 nan 8.190 nan 0.000 0.425 250 D N 1.946 122.326 120.400 -0.033 0.000 2.312 250 D HA 0.348 4.993 4.640 0.008 0.000 0.248 250 D C 0.954 177.243 176.300 -0.018 0.000 1.086 250 D CA -0.304 53.682 54.000 -0.023 0.000 0.948 250 D CB 1.554 42.347 40.800 -0.011 0.000 1.162 250 D HN 0.256 nan 8.370 nan 0.000 0.446 251 S N 0.320 116.020 115.700 0.001 0.000 2.368 251 S HA -0.169 4.305 4.470 0.008 0.000 0.225 251 S C 1.167 175.764 174.600 -0.005 0.000 1.030 251 S CA 1.222 59.430 58.200 0.013 0.000 0.999 251 S CB -0.422 62.806 63.200 0.047 0.000 0.844 251 S HN 0.561 nan 8.310 nan 0.000 0.459 252 D N 1.127 121.525 120.400 -0.003 0.000 2.104 252 D HA -0.067 4.578 4.640 0.008 0.000 0.194 252 D C 2.122 178.412 176.300 -0.016 0.000 0.994 252 D CA 1.360 55.354 54.000 -0.010 0.000 0.830 252 D CB -0.773 40.024 40.800 -0.005 0.000 0.959 252 D HN 0.311 nan 8.370 nan 0.000 0.452 253 T N 0.458 115.004 114.554 -0.012 0.000 2.788 253 T HA -0.093 4.262 4.350 0.008 0.000 0.268 253 T C 1.979 176.668 174.700 -0.018 0.000 1.044 253 T CA 1.363 63.458 62.100 -0.009 0.000 1.139 253 T CB -0.299 68.567 68.868 -0.004 0.000 0.867 253 T HN 0.193 nan 8.240 nan 0.000 0.454 254 A N 1.302 124.102 122.820 -0.033 0.000 1.883 254 A HA -0.029 4.296 4.320 0.008 0.000 0.217 254 A C 2.297 179.837 177.584 -0.074 0.000 1.186 254 A CA 1.310 53.313 52.037 -0.056 0.000 0.624 254 A CB -0.880 18.084 19.000 -0.060 0.000 0.822 254 A HN 0.468 nan 8.150 nan 0.000 0.444 255 L N -0.903 120.279 121.223 -0.068 0.000 2.027 255 L HA -0.176 4.169 4.340 0.008 0.000 0.206 255 L C 3.125 179.945 176.870 -0.083 0.000 1.074 255 L CA 1.083 55.867 54.840 -0.092 0.000 0.745 255 L CB -0.543 41.472 42.059 -0.073 0.000 0.898 255 L HN 0.434 nan 8.230 nan 0.000 0.433 256 A N -0.496 122.295 122.820 -0.047 0.000 1.902 256 A HA -0.209 4.116 4.320 0.008 0.000 0.217 256 A C 2.361 179.946 177.584 0.000 0.000 1.181 256 A CA 2.394 54.415 52.037 -0.027 0.000 0.623 256 A CB -0.942 18.052 19.000 -0.010 0.000 0.818 256 A HN 0.403 nan 8.150 nan 0.000 0.443 257 T N 0.279 114.842 114.554 0.014 0.000 2.708 257 T HA -0.001 4.354 4.350 0.008 0.000 0.266 257 T C 2.246 176.950 174.700 0.007 0.000 1.037 257 T CA 1.553 63.694 62.100 0.067 0.000 1.146 257 T CB -0.484 68.402 68.868 0.031 0.000 0.865 257 T HN 0.604 nan 8.240 nan 0.000 0.435 258 A N 1.904 124.679 122.820 -0.074 0.000 1.908 258 A HA -0.157 4.168 4.320 0.008 0.000 0.218 258 A C 2.378 179.903 177.584 -0.100 0.000 1.181 258 A CA 1.494 53.462 52.037 -0.115 0.000 0.627 258 A CB -0.521 18.373 19.000 -0.177 0.000 0.818 258 A HN 0.418 nan 8.150 nan 0.000 0.445 259 R N -0.840 119.595 120.500 -0.107 0.000 2.096 259 R HA -0.089 4.256 4.340 0.008 0.000 0.235 259 R C 2.454 178.740 176.300 -0.024 0.000 1.127 259 R CA 1.483 57.518 56.100 -0.107 0.000 0.968 259 R CB -0.291 29.940 30.300 -0.116 0.000 0.861 259 R HN 0.502 nan 8.270 nan 0.000 0.440 260 R N 0.538 121.064 120.500 0.042 0.000 2.075 260 R HA -0.071 4.274 4.340 0.008 0.000 0.232 260 R C 2.374 178.783 176.300 0.182 0.000 1.126 260 R CA 1.086 57.256 56.100 0.117 0.000 0.963 260 R CB -0.385 30.050 30.300 0.226 0.000 0.858 260 R HN 0.200 nan 8.270 nan 0.000 0.435 261 L N 0.288 121.608 121.223 0.160 0.000 2.042 261 L HA -0.237 4.107 4.340 0.008 0.000 0.210 261 L C 2.588 179.506 176.870 0.081 0.000 1.076 261 L CA 1.486 56.392 54.840 0.110 0.000 0.749 261 L CB -0.325 41.717 42.059 -0.029 0.000 0.893 261 L HN 0.254 nan 8.230 nan 0.000 0.432 262 M N -0.992 118.632 119.600 0.040 0.000 2.064 262 M HA -0.178 4.307 4.480 0.008 0.000 0.260 262 M C 2.479 178.809 176.300 0.050 0.000 1.073 262 M CA 2.066 57.391 55.300 0.043 0.000 1.124 262 M CB -0.514 32.099 32.600 0.022 0.000 1.326 262 M HN 0.305 nan 8.290 nan 0.000 0.410 263 A N -0.193 122.647 122.820 0.033 0.000 1.970 263 A HA -0.086 4.239 4.320 0.008 0.000 0.216 263 A C 1.827 179.414 177.584 0.005 0.000 1.170 263 A CA 1.287 53.334 52.037 0.017 0.000 0.645 263 A CB -0.384 18.613 19.000 -0.005 0.000 0.816 263 A HN 0.543 nan 8.150 nan 0.000 0.447 264 E N -0.936 119.273 120.200 0.016 0.000 2.307 264 E HA 0.005 4.360 4.350 0.008 0.000 0.195 264 E C 0.997 177.693 176.600 0.161 0.000 0.975 264 E CA 0.481 56.863 56.400 -0.030 0.000 0.878 264 E CB 0.218 29.815 29.700 -0.173 0.000 0.845 264 E HN 0.515 nan 8.360 nan 0.000 0.488 265 E N -0.402 119.907 120.200 0.182 0.000 2.514 265 E HA 0.100 4.455 4.350 0.008 0.000 0.215 265 E C 0.875 177.543 176.600 0.112 0.000 0.946 265 E CA 0.460 56.973 56.400 0.188 0.000 1.038 265 E CB 1.358 31.180 29.700 0.202 0.000 1.069 265 E HN 0.255 nan 8.360 nan 0.000 0.503 266 G N 2.539 111.392 108.800 0.089 0.000 2.249 266 G HA2 -0.280 3.684 3.960 0.008 0.000 0.273 266 G HA3 -0.280 3.684 3.960 0.008 0.000 0.273 266 G C 0.145 175.082 174.900 0.062 0.000 1.036 266 G CA 0.379 45.520 45.100 0.068 0.000 0.824 266 G HN 0.236 nan 8.290 nan 0.000 0.504 267 I N 0.255 120.861 120.570 0.061 0.000 2.355 267 I HA 0.313 4.488 4.170 0.008 0.000 0.288 267 I C 0.804 176.949 176.117 0.047 0.000 0.999 267 I CA -0.838 60.490 61.300 0.046 0.000 1.163 267 I CB 1.502 39.519 38.000 0.027 0.000 1.316 267 I HN -0.063 nan 8.210 nan 0.000 0.454 268 L N 6.976 128.235 121.223 0.061 0.000 2.384 268 L HA 0.377 4.722 4.340 0.008 0.000 0.258 268 L C 0.659 177.578 176.870 0.081 0.000 1.266 268 L CA -0.204 54.687 54.840 0.086 0.000 1.162 268 L CB -0.096 42.024 42.059 0.102 0.000 1.375 268 L HN 0.662 nan 8.230 nan 0.000 0.420 269 A N 1.629 124.472 122.820 0.038 0.000 2.304 269 A HA 0.712 5.037 4.320 0.008 0.000 0.301 269 A C 0.567 178.135 177.584 -0.027 0.000 1.132 269 A CA -0.122 51.914 52.037 -0.000 0.000 0.819 269 A CB 0.916 19.882 19.000 -0.057 0.000 1.094 269 A HN 0.551 nan 8.150 nan 0.000 0.492 270 G N -0.254 108.511 108.800 -0.058 0.000 2.588 270 G HA2 0.430 4.395 3.960 0.008 0.000 0.281 270 G HA3 0.430 4.395 3.960 0.008 0.000 0.281 270 G C 0.862 175.489 174.900 -0.455 0.000 1.236 270 G CA -0.531 44.367 45.100 -0.337 0.000 0.969 270 G HN 0.652 nan 8.290 nan 0.000 0.504 271 I N 0.373 120.483 120.570 -0.768 0.000 2.163 271 I HA -0.251 3.924 4.170 0.008 0.000 0.243 271 I C 3.054 179.024 176.117 -0.244 0.000 1.085 271 I CA 2.052 63.092 61.300 -0.433 0.000 1.347 271 I CB -0.288 37.472 38.000 -0.400 0.000 1.044 271 I HN 0.557 nan 8.210 nan 0.000 0.408 272 S N -0.198 115.380 115.700 -0.203 0.000 2.447 272 S HA -0.103 4.372 4.470 0.008 0.000 0.233 272 S C 2.001 176.536 174.600 -0.110 0.000 1.006 272 S CA 1.248 59.383 58.200 -0.107 0.000 0.957 272 S CB -0.377 62.794 63.200 -0.048 0.000 0.773 272 S HN 0.337 nan 8.310 nan 0.000 0.507 273 S N 1.763 117.387 115.700 -0.126 0.000 2.383 273 S HA 0.073 4.548 4.470 0.008 0.000 0.227 273 S C 2.121 176.632 174.600 -0.148 0.000 1.026 273 S CA 1.036 59.164 58.200 -0.119 0.000 0.981 273 S CB -1.085 62.054 63.200 -0.103 0.000 0.818 273 S HN 0.766 nan 8.310 nan 0.000 0.472 274 G N 1.483 110.190 108.800 -0.154 0.000 2.418 274 G HA2 -0.073 3.891 3.960 0.008 0.000 0.217 274 G HA3 -0.073 3.891 3.960 0.008 0.000 0.217 274 G C 1.566 176.393 174.900 -0.122 0.000 1.158 274 G CA 0.913 45.926 45.100 -0.145 0.000 0.771 274 G HN 0.567 nan 8.290 nan 0.000 0.545 275 A N 1.279 124.034 122.820 -0.108 0.000 1.883 275 A HA 0.210 4.534 4.320 0.008 0.000 0.217 275 A C 2.844 180.371 177.584 -0.096 0.000 1.186 275 A CA 2.488 54.471 52.037 -0.090 0.000 0.624 275 A CB -0.919 18.030 19.000 -0.086 0.000 0.822 275 A HN 0.821 nan 8.150 nan 0.000 0.444 276 A N -0.717 122.039 122.820 -0.107 0.000 1.902 276 A HA 0.008 4.332 4.320 0.008 0.000 0.217 276 A C 2.232 179.738 177.584 -0.130 0.000 1.181 276 A CA 1.796 53.767 52.037 -0.109 0.000 0.623 276 A CB -0.957 17.980 19.000 -0.104 0.000 0.818 276 A HN 0.416 nan 8.150 nan 0.000 0.443 277 V N -0.090 119.718 119.914 -0.177 0.000 2.407 277 V HA -0.243 3.882 4.120 0.008 0.000 0.248 277 V C 3.041 179.036 176.094 -0.164 0.000 1.055 277 V CA 1.843 63.992 62.300 -0.252 0.000 1.049 277 V CB -1.229 30.310 31.823 -0.472 0.000 0.662 277 V HN 0.619 nan 8.190 nan 0.000 0.455 278 A N 0.110 122.870 122.820 -0.101 0.000 1.908 278 A HA -0.152 4.173 4.320 0.008 0.000 0.218 278 A C 2.441 180.016 177.584 -0.015 0.000 1.181 278 A CA 2.200 54.229 52.037 -0.013 0.000 0.627 278 A CB -0.802 18.193 19.000 -0.008 0.000 0.818 278 A HN 0.571 nan 8.150 nan 0.000 0.445 279 A N -0.228 122.563 122.820 -0.048 0.000 1.902 279 A HA 0.165 4.490 4.320 0.008 0.000 0.217 279 A C 2.511 180.059 177.584 -0.061 0.000 1.181 279 A CA 2.126 54.133 52.037 -0.051 0.000 0.623 279 A CB -1.019 17.941 19.000 -0.066 0.000 0.818 279 A HN 1.078 nan 8.150 nan 0.000 0.443 280 A N -0.319 122.452 122.820 -0.081 0.000 1.933 280 A HA -0.177 4.147 4.320 0.008 0.000 0.218 280 A C 1.865 179.422 177.584 -0.045 0.000 1.175 280 A CA 2.100 54.079 52.037 -0.097 0.000 0.628 280 A CB -0.628 18.306 19.000 -0.111 0.000 0.814 280 A HN 0.488 nan 8.150 nan 0.000 0.444 281 D N -0.691 119.719 120.400 0.017 0.000 2.144 281 D HA -0.161 4.484 4.640 0.008 0.000 0.199 281 D C 2.104 178.447 176.300 0.071 0.000 0.984 281 D CA 1.222 55.284 54.000 0.103 0.000 0.834 281 D CB -0.199 40.742 40.800 0.236 0.000 0.955 281 D HN 0.452 nan 8.370 nan 0.000 0.465 282 R N -0.065 120.460 120.500 0.042 0.000 2.073 282 R HA -0.102 4.243 4.340 0.008 0.000 0.234 282 R C 2.396 178.725 176.300 0.048 0.000 1.134 282 R CA 1.116 57.239 56.100 0.039 0.000 0.952 282 R CB -0.337 29.976 30.300 0.023 0.000 0.850 282 R HN 0.251 nan 8.270 nan 0.000 0.433 283 L N 0.198 121.421 121.223 -0.000 0.000 2.093 283 L HA -0.077 4.268 4.340 0.008 0.000 0.208 283 L C 2.691 179.610 176.870 0.081 0.000 1.085 283 L CA 1.169 56.001 54.840 -0.012 0.000 0.755 283 L CB -0.585 41.268 42.059 -0.343 0.000 0.904 283 L HN 0.304 nan 8.230 nan 0.000 0.435 284 A N 0.085 122.924 122.820 0.032 0.000 2.067 284 A HA -0.152 4.173 4.320 0.008 0.000 0.219 284 A C 2.045 179.726 177.584 0.161 0.000 1.158 284 A CA 1.314 53.412 52.037 0.102 0.000 0.661 284 A CB -0.244 18.805 19.000 0.081 0.000 0.801 284 A HN 0.357 nan 8.150 nan 0.000 0.452 285 K N -0.597 119.876 120.400 0.122 0.000 2.397 285 K HA 0.347 4.672 4.320 0.008 0.000 0.202 285 K C -0.644 175.994 176.600 0.063 0.000 1.022 285 K CA -0.205 56.126 56.287 0.072 0.000 1.141 285 K CB 0.266 32.792 32.500 0.043 0.000 0.857 285 K HN 0.365 nan 8.250 nan 0.000 0.514 286 L N 1.758 123.065 121.223 0.139 0.000 2.290 286 L HA 0.175 4.519 4.340 0.008 0.000 0.284 286 L C -1.661 175.258 176.870 0.081 0.000 1.078 286 L CA -1.998 52.914 54.840 0.120 0.000 0.815 286 L CB 0.970 43.156 42.059 0.211 0.000 1.162 286 L HN -0.172 nan 8.230 nan 0.000 0.435 287 P HA -0.240 nan 4.420 nan 0.000 0.217 287 P C 1.190 178.462 177.300 -0.047 0.000 1.148 287 P CA 1.223 64.317 63.100 -0.010 0.000 0.834 287 P CB 0.115 31.797 31.700 -0.030 0.000 0.783 288 E N -1.353 118.759 120.200 -0.147 0.000 2.265 288 E HA -0.164 4.191 4.350 0.008 0.000 0.196 288 E C 0.628 176.959 176.600 -0.449 0.000 0.996 288 E CA 1.029 57.225 56.400 -0.340 0.000 0.832 288 E CB -0.834 28.556 29.700 -0.516 0.000 0.756 288 E HN 0.257 nan 8.360 nan 0.000 0.491 289 F N 0.323 120.293 119.950 0.033 0.000 2.647 289 F HA 0.482 5.014 4.527 0.008 0.000 0.300 289 F C 1.937 177.774 175.800 0.063 0.000 1.106 289 F CA -0.199 57.826 58.000 0.041 0.000 1.313 289 F CB 0.466 39.488 39.000 0.037 0.000 1.007 289 F HN 0.067 nan 8.300 nan 0.000 0.536 290 A N -0.279 122.654 122.820 0.187 0.000 1.908 290 A HA -0.164 4.160 4.320 0.008 0.000 0.218 290 A C 1.582 179.255 177.584 0.148 0.000 1.181 290 A CA 1.924 54.091 52.037 0.217 0.000 0.627 290 A CB -0.367 18.743 19.000 0.183 0.000 0.818 290 A HN 0.213 nan 8.150 nan 0.000 0.445 291 D N -0.158 120.304 120.400 0.103 0.000 2.525 291 D HA 0.180 4.825 4.640 0.008 0.000 0.229 291 D C -0.412 175.930 176.300 0.071 0.000 1.202 291 D CA 0.166 54.203 54.000 0.063 0.000 0.828 291 D CB 0.294 41.117 40.800 0.038 0.000 1.008 291 D HN 0.457 nan 8.370 nan 0.000 0.493 292 K N 0.862 121.333 120.400 0.118 0.000 2.270 292 K HA 0.372 4.697 4.320 0.008 0.000 0.255 292 K C -0.665 175.987 176.600 0.086 0.000 0.936 292 K CA -1.077 55.290 56.287 0.134 0.000 0.809 292 K CB 2.699 35.364 32.500 0.275 0.000 1.131 292 K HN -0.119 nan 8.250 nan 0.000 0.427 293 L N 4.422 125.673 121.223 0.046 0.000 2.278 293 L HA 0.348 4.692 4.340 0.008 0.000 0.287 293 L C -0.922 175.944 176.870 -0.006 0.000 1.072 293 L CA -0.000 54.844 54.840 0.007 0.000 0.819 293 L CB 0.181 42.230 42.059 -0.018 0.000 1.176 293 L HN 0.509 nan 8.230 nan 0.000 0.435 294 I N 6.052 126.605 120.570 -0.029 0.000 2.312 294 I HA 0.328 4.502 4.170 0.008 0.000 0.290 294 I C -0.570 175.512 176.117 -0.057 0.000 1.008 294 I CA -0.651 60.608 61.300 -0.068 0.000 1.226 294 I CB 1.504 39.436 38.000 -0.113 0.000 1.371 294 I HN 0.241 nan 8.210 nan 0.000 0.468 295 V N 7.519 127.402 119.914 -0.052 0.000 2.398 295 V HA 0.411 4.536 4.120 0.008 0.000 0.286 295 V C -0.039 176.021 176.094 -0.056 0.000 1.026 295 V CA -0.621 61.652 62.300 -0.044 0.000 0.868 295 V CB 1.946 33.756 31.823 -0.022 0.000 0.982 295 V HN 0.395 nan 8.190 nan 0.000 0.443 296 V N 5.627 125.503 119.914 -0.064 0.000 2.448 296 V HA 0.478 4.602 4.120 0.008 0.000 0.295 296 V C -0.173 175.881 176.094 -0.066 0.000 1.025 296 V CA -0.718 61.535 62.300 -0.078 0.000 0.859 296 V CB 1.896 33.656 31.823 -0.105 0.000 0.988 296 V HN 0.574 nan 8.190 nan 0.000 0.431 297 I N 5.553 126.084 120.570 -0.064 0.000 2.416 297 I HA 0.266 4.441 4.170 0.008 0.000 0.288 297 I C 0.029 176.112 176.117 -0.057 0.000 1.051 297 I CA -0.066 61.202 61.300 -0.053 0.000 1.375 297 I CB 0.999 38.962 38.000 -0.061 0.000 1.407 297 I HN 0.439 nan 8.210 nan 0.000 0.516 298 L N 8.788 129.986 121.223 -0.041 0.000 2.297 298 L HA 0.274 4.619 4.340 0.008 0.000 0.277 298 L C -1.602 175.265 176.870 -0.005 0.000 1.040 298 L CA -1.399 53.418 54.840 -0.037 0.000 0.867 298 L CB 0.993 43.030 42.059 -0.037 0.000 1.244 298 L HN 0.305 nan 8.230 nan 0.000 0.433 299 P HA -0.091 nan 4.420 nan 0.000 0.222 299 P C 0.323 177.666 177.300 0.071 0.000 1.147 299 P CA 0.790 63.907 63.100 0.028 0.000 0.790 299 P CB 0.358 32.070 31.700 0.021 0.000 0.780 300 S N -2.994 112.765 115.700 0.098 0.000 2.672 300 S HA 0.779 5.254 4.470 0.008 0.000 0.271 300 S C -1.343 173.378 174.600 0.200 0.000 1.171 300 S CA -0.797 57.509 58.200 0.177 0.000 0.817 300 S CB 1.438 64.810 63.200 0.288 0.000 1.150 300 S HN 0.037 nan 8.310 nan 0.000 0.478 301 A N 0.550 123.525 122.820 0.259 0.000 2.354 301 A HA 0.811 5.136 4.320 0.008 0.000 0.321 301 A C 0.866 178.646 177.584 0.327 0.000 1.125 301 A CA -0.432 51.739 52.037 0.222 0.000 0.799 301 A CB 1.118 20.212 19.000 0.156 0.000 1.293 301 A HN 0.941 nan 8.150 nan 0.000 0.452 302 S N 0.113 115.982 115.700 0.282 0.000 2.382 302 S HA -0.148 4.327 4.470 0.008 0.000 0.228 302 S C 1.473 176.340 174.600 0.445 0.000 1.027 302 S CA 2.001 60.454 58.200 0.421 0.000 0.991 302 S CB -0.264 63.176 63.200 0.400 0.000 0.823 302 S HN 0.808 nan 8.310 nan 0.000 0.469 303 E N 0.678 120.988 120.200 0.184 0.000 2.265 303 E HA -0.087 4.268 4.350 0.008 0.000 0.196 303 E C 2.052 178.628 176.600 -0.040 0.000 0.996 303 E CA 0.398 56.808 56.400 0.017 0.000 0.832 303 E CB -0.072 29.584 29.700 -0.073 0.000 0.756 303 E HN 0.312 nan 8.360 nan 0.000 0.491 304 R N -0.161 120.285 120.500 -0.090 0.000 2.328 304 R HA -0.109 4.235 4.340 0.008 0.000 0.207 304 R C 0.393 176.360 176.300 -0.555 0.000 1.056 304 R CA 0.907 56.788 56.100 -0.365 0.000 1.016 304 R CB 0.182 30.169 30.300 -0.521 0.000 0.872 304 R HN 0.212 nan 8.270 nan 0.000 0.471 305 Y N -1.362 119.015 120.300 0.128 0.000 2.682 305 Y HA 0.193 4.748 4.550 0.008 0.000 0.251 305 Y C 0.990 177.062 175.900 0.288 0.000 1.172 305 Y CA -0.434 57.777 58.100 0.186 0.000 1.186 305 Y CB 0.393 38.968 38.460 0.191 0.000 1.216 305 Y HN -0.056 nan 8.280 nan 0.000 0.540 306 L N 0.017 121.344 121.223 0.173 0.000 2.191 306 L HA -0.193 4.152 4.340 0.008 0.000 0.212 306 L C 2.051 178.958 176.870 0.061 0.000 1.103 306 L CA 1.834 56.630 54.840 -0.074 0.000 0.769 306 L CB -0.139 41.731 42.059 -0.316 0.000 0.908 306 L HN 0.322 nan 8.230 nan 0.000 0.438 307 S N -2.518 113.230 115.700 0.081 0.000 2.597 307 S HA 0.063 4.538 4.470 0.008 0.000 0.224 307 S C 0.747 175.417 174.600 0.116 0.000 0.955 307 S CA -0.093 58.150 58.200 0.071 0.000 0.933 307 S CB -0.576 62.640 63.200 0.026 0.000 0.788 307 S HN 0.426 nan 8.310 nan 0.000 0.488 308 T N -2.671 111.999 114.554 0.193 0.000 2.922 308 T HA 0.781 5.136 4.350 0.008 0.000 0.281 308 T C 1.385 176.177 174.700 0.152 0.000 1.005 308 T CA -0.264 61.941 62.100 0.175 0.000 0.982 308 T CB 1.008 70.017 68.868 0.235 0.000 1.158 308 T HN 0.138 nan 8.240 nan 0.000 0.566 309 A N -0.055 122.822 122.820 0.095 0.000 2.131 309 A HA 0.014 4.339 4.320 0.008 0.000 0.220 309 A C 2.099 179.692 177.584 0.016 0.000 1.158 309 A CA 1.400 53.468 52.037 0.052 0.000 0.665 309 A CB -1.143 17.873 19.000 0.026 0.000 0.795 309 A HN 0.796 nan 8.150 nan 0.000 0.460 310 L N -1.854 119.370 121.223 0.002 0.000 2.079 310 L HA 0.048 4.392 4.340 0.008 0.000 0.210 310 L C 0.584 177.253 176.870 -0.334 0.000 1.081 310 L CA 1.549 56.275 54.840 -0.191 0.000 0.752 310 L CB -0.425 41.485 42.059 -0.247 0.000 0.896 310 L HN 0.300 nan 8.230 nan 0.000 0.433 311 F N 0.000 119.972 119.950 0.037 0.000 2.286 311 F HA 0.000 4.532 4.527 0.008 0.000 0.279 311 F CA 0.000 58.018 58.000 0.030 0.000 1.383 311 F CB 0.000 39.022 39.000 0.036 0.000 1.145 311 F HN 0.000 nan 8.300 nan 0.000 0.574