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 3n4f_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLNITGIQSD WKVEKIEFAK LTGERARSAG ANGRIGVHGK SCTVDIARIT DATA SEQUENCE IDGQTGYGSS IHXTPEWAED VIGRRLLDLF DDRGRLREAY RLQLEYPVLD DATA SEQUENCE WLGQRQGKPV YDLVSGAHLE TGASLVVPCY DTSLYFDDLH LADERAAVAL DATA SEQUENCE XQEEAXQGYA KGQRHFKIKV GRGGRHXPLW EGTKRDIAIV RGISEVAGPA DATA SEQUENCE GKIXIDANNA YNLNLTKEVL AALSDVNLYW LEEAFHEDEA LYEDLKEWLG DATA SEQUENCE QRGQNVLIAD GEGLASPHLI EWATRGRVDV LQYDIIWPGF THWXELGEKL DATA SEQUENCE DAHGLRSAPH CYGNAYGIYA SGHLSAAVRN FEFVEYDDIT IEGXDVSGYR DATA SEQUENCE IENGEIHVPA TPGFGIVFDD ELVTYLINRS GWSEGHHHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.650 174.600 0.083 0.000 1.055 2 S CA 0.000 58.261 58.200 0.101 0.000 1.107 2 S CB 0.000 63.241 63.200 0.069 0.000 0.593 3 L N 2.949 124.190 121.223 0.030 0.000 2.386 3 L HA 0.609 4.952 4.340 0.006 0.000 0.271 3 L C -0.389 176.429 176.870 -0.088 0.000 0.993 3 L CA -0.495 54.327 54.840 -0.030 0.000 0.819 3 L CB 1.748 43.749 42.059 -0.097 0.000 1.294 3 L HN 0.705 nan 8.230 nan 0.000 0.414 4 N N 3.871 122.532 118.700 -0.064 0.000 2.406 4 N HA 0.080 4.823 4.740 0.006 0.000 0.265 4 N C 0.671 176.116 175.510 -0.109 0.000 1.203 4 N CA 0.154 53.163 53.050 -0.067 0.000 0.945 4 N CB 0.372 38.837 38.487 -0.037 0.000 1.165 4 N HN 0.646 nan 8.380 nan 0.000 0.485 5 I N 0.689 121.175 120.570 -0.141 0.000 3.956 5 I HA 0.120 4.293 4.170 0.006 0.000 0.333 5 I C 1.571 177.628 176.117 -0.100 0.000 1.302 5 I CA -0.128 61.069 61.300 -0.172 0.000 1.122 5 I CB -0.229 37.616 38.000 -0.258 0.000 1.013 5 I HN 0.323 nan 8.210 nan 0.000 0.405 6 T N -1.388 113.122 114.554 -0.074 0.000 2.881 6 T HA -0.037 4.316 4.350 0.006 0.000 0.270 6 T C 1.802 176.457 174.700 -0.076 0.000 1.068 6 T CA 1.247 63.308 62.100 -0.066 0.000 1.131 6 T CB -0.823 68.017 68.868 -0.048 0.000 0.871 6 T HN 0.489 nan 8.240 nan 0.000 0.479 7 G N 0.805 109.573 108.800 -0.053 0.000 2.813 7 G HA2 0.289 4.253 3.960 0.006 0.000 0.209 7 G HA3 0.289 4.253 3.960 0.006 0.000 0.209 7 G C 0.547 175.362 174.900 -0.141 0.000 1.150 7 G CA -0.430 44.643 45.100 -0.045 0.000 0.785 7 G HN 0.596 nan 8.290 nan 0.000 0.535 8 I N 2.187 122.671 120.570 -0.143 0.000 2.347 8 I HA 0.093 4.266 4.170 0.006 0.000 0.294 8 I C -0.049 175.741 176.117 -0.546 0.000 1.090 8 I CA -0.521 60.622 61.300 -0.262 0.000 1.314 8 I CB 0.771 38.791 38.000 0.033 0.000 1.423 8 I HN 0.037 nan 8.210 nan 0.000 0.503 9 Q N 4.002 123.073 119.800 -1.214 0.000 2.373 9 Q HA 0.040 4.384 4.340 0.006 0.000 0.255 9 Q C 1.372 177.051 176.000 -0.535 0.000 0.980 9 Q CA 0.038 55.296 55.803 -0.909 0.000 0.882 9 Q CB 1.052 29.087 28.738 -1.172 0.000 1.249 9 Q HN 0.799 nan 8.270 nan 0.000 0.438 10 S N 0.411 115.939 115.700 -0.287 0.000 2.474 10 S HA -0.149 4.324 4.470 0.006 0.000 0.235 10 S C 1.118 175.665 174.600 -0.088 0.000 0.997 10 S CA 1.107 59.222 58.200 -0.142 0.000 0.949 10 S CB 0.157 63.296 63.200 -0.101 0.000 0.766 10 S HN 0.538 nan 8.310 nan 0.000 0.517 11 D N 0.967 121.301 120.400 -0.111 0.000 2.144 11 D HA -0.066 4.578 4.640 0.006 0.000 0.199 11 D C -0.135 176.306 176.300 0.235 0.000 0.984 11 D CA 0.661 54.689 54.000 0.047 0.000 0.834 11 D CB -0.163 40.683 40.800 0.076 0.000 0.955 11 D HN 0.497 nan 8.370 nan 0.000 0.465 12 W N 2.188 123.504 121.300 0.028 0.000 2.446 12 W HA 0.313 4.977 4.660 0.006 0.000 0.316 12 W C 0.514 176.995 176.519 -0.063 0.000 1.376 12 W CA -0.452 56.893 57.345 0.000 0.000 1.300 12 W CB -0.502 28.965 29.460 0.010 0.000 1.351 12 W HN -0.190 nan 8.180 nan 0.000 0.530 13 K N 1.143 121.633 120.400 0.149 0.000 2.395 13 K HA 0.502 4.825 4.320 0.006 0.000 0.247 13 K C -0.831 175.741 176.600 -0.047 0.000 0.973 13 K CA -1.209 55.105 56.287 0.046 0.000 0.828 13 K CB 2.406 34.981 32.500 0.125 0.000 1.272 13 K HN -0.070 nan 8.250 nan 0.000 0.439 14 V N 3.219 123.079 119.914 -0.091 0.000 2.403 14 V HA -0.028 4.095 4.120 0.006 0.000 0.265 14 V C 0.683 176.756 176.094 -0.035 0.000 1.034 14 V CA 0.696 62.927 62.300 -0.115 0.000 1.036 14 V CB 0.109 31.857 31.823 -0.125 0.000 1.032 14 V HN 0.787 nan 8.190 nan 0.000 0.478 15 E N 3.329 123.503 120.200 -0.044 0.000 2.276 15 E HA 0.159 4.513 4.350 0.006 0.000 0.193 15 E C 0.658 177.252 176.600 -0.009 0.000 0.983 15 E CA 0.281 56.672 56.400 -0.016 0.000 0.861 15 E CB 0.642 30.314 29.700 -0.048 0.000 0.817 15 E HN 0.604 nan 8.360 nan 0.000 0.485 16 K N 0.605 120.994 120.400 -0.019 0.000 2.572 16 K HA 0.405 4.728 4.320 0.006 0.000 0.263 16 K C -1.989 174.616 176.600 0.008 0.000 0.932 16 K CA -0.416 55.874 56.287 0.005 0.000 0.838 16 K CB 1.540 34.033 32.500 -0.012 0.000 1.366 16 K HN -0.112 nan 8.250 nan 0.000 0.425 17 I N 2.871 123.482 120.570 0.069 0.000 2.499 17 I HA 0.309 4.482 4.170 0.006 0.000 0.288 17 I C -0.949 175.208 176.117 0.066 0.000 1.048 17 I CA -0.554 60.797 61.300 0.084 0.000 1.062 17 I CB 2.215 40.350 38.000 0.225 0.000 1.238 17 I HN 0.551 nan 8.210 nan 0.000 0.426 18 E N 5.346 125.479 120.200 -0.112 0.000 2.288 18 E HA 0.584 4.937 4.350 0.006 0.000 0.268 18 E C -1.610 174.735 176.600 -0.425 0.000 0.885 18 E CA -0.774 55.487 56.400 -0.231 0.000 0.767 18 E CB 3.340 32.937 29.700 -0.172 0.000 1.220 18 E HN 0.371 nan 8.360 nan 0.000 0.427 19 F N 1.375 120.800 119.950 -0.874 0.000 2.569 19 F HA 0.746 5.276 4.527 0.006 0.000 0.312 19 F C -1.576 173.861 175.800 -0.606 0.000 1.109 19 F CA -0.445 56.998 58.000 -0.928 0.000 0.919 19 F CB 1.586 39.542 39.000 -1.740 0.000 1.211 19 F HN 0.564 nan 8.300 nan 0.000 0.446 20 A N 5.217 127.416 122.820 -1.035 0.000 2.594 20 A HA 0.561 4.884 4.320 0.006 0.000 0.295 20 A C -1.851 175.294 177.584 -0.732 0.000 1.071 20 A CA -0.960 50.690 52.037 -0.645 0.000 0.685 20 A CB 1.741 20.551 19.000 -0.317 0.000 1.285 20 A HN 0.761 nan 8.150 nan 0.000 0.405 21 K N 1.710 121.877 120.400 -0.388 0.000 2.234 21 K HA 0.567 4.890 4.320 0.006 0.000 0.277 21 K C -1.352 175.166 176.600 -0.137 0.000 1.038 21 K CA -0.540 55.599 56.287 -0.248 0.000 0.888 21 K CB 0.507 32.952 32.500 -0.093 0.000 1.091 21 K HN 0.523 nan 8.250 nan 0.000 0.467 22 L N 3.170 124.326 121.223 -0.112 0.000 2.357 22 L HA 0.403 4.746 4.340 0.006 0.000 0.273 22 L C 0.230 177.081 176.870 -0.031 0.000 1.080 22 L CA 0.059 54.874 54.840 -0.041 0.000 0.803 22 L CB 1.664 43.723 42.059 0.001 0.000 1.174 22 L HN 0.814 nan 8.230 nan 0.000 0.443 23 T N -0.722 113.822 114.554 -0.017 0.000 2.907 23 T HA 0.973 5.327 4.350 0.006 0.000 0.292 23 T C -0.184 174.502 174.700 -0.023 0.000 1.043 23 T CA -0.233 61.856 62.100 -0.018 0.000 1.003 23 T CB 2.120 70.983 68.868 -0.008 0.000 1.084 23 T HN 0.852 nan 8.240 nan 0.000 0.483 24 G N 0.552 109.334 108.800 -0.030 0.000 2.510 24 G HA2 0.605 4.568 3.960 0.006 0.000 0.277 24 G HA3 0.605 4.568 3.960 0.006 0.000 0.277 24 G C -2.059 172.816 174.900 -0.042 0.000 1.223 24 G CA -0.862 44.217 45.100 -0.036 0.000 0.887 24 G HN 0.830 nan 8.290 nan 0.000 0.485 25 E N -0.249 119.922 120.200 -0.049 0.000 2.352 25 E HA 0.386 4.739 4.350 0.006 0.000 0.280 25 E C -0.673 175.889 176.600 -0.063 0.000 0.930 25 E CA -0.819 55.551 56.400 -0.050 0.000 0.765 25 E CB 2.894 32.574 29.700 -0.034 0.000 1.219 25 E HN 0.413 nan 8.360 nan 0.000 0.434 26 R N 0.583 121.038 120.500 -0.075 0.000 2.734 26 R HA 0.108 4.452 4.340 0.006 0.000 0.266 26 R C 1.030 177.306 176.300 -0.040 0.000 1.044 26 R CA 0.597 56.651 56.100 -0.077 0.000 1.128 26 R CB 0.481 30.730 30.300 -0.086 0.000 1.010 26 R HN 0.704 nan 8.270 nan 0.000 0.461 27 A N 3.204 126.009 122.820 -0.025 0.000 1.969 27 A HA -0.100 4.223 4.320 0.006 0.000 0.218 27 A C 0.909 178.499 177.584 0.009 0.000 1.169 27 A CA 1.191 53.229 52.037 0.002 0.000 0.635 27 A CB -0.019 18.997 19.000 0.026 0.000 0.810 27 A HN 0.642 nan 8.150 nan 0.000 0.445 28 R N -0.535 119.970 120.500 0.007 0.000 2.564 28 R HA 0.394 4.737 4.340 0.006 0.000 0.284 28 R C -0.895 175.405 176.300 0.000 0.000 1.031 28 R CA -0.240 55.870 56.100 0.016 0.000 0.904 28 R CB 1.481 31.806 30.300 0.042 0.000 1.199 28 R HN 0.178 nan 8.270 nan 0.000 0.443 29 S N 2.295 117.994 115.700 -0.001 0.000 2.549 29 S HA 0.318 4.792 4.470 0.006 0.000 0.286 29 S C -0.203 174.389 174.600 -0.012 0.000 1.314 29 S CA -0.149 58.044 58.200 -0.011 0.000 1.062 29 S CB 0.500 63.697 63.200 -0.007 0.000 0.865 29 S HN 0.596 nan 8.310 nan 0.000 0.498 30 A N 4.506 127.294 122.820 -0.054 0.000 2.301 30 A HA 0.667 4.990 4.320 0.006 0.000 0.298 30 A C 0.886 178.453 177.584 -0.028 0.000 1.185 30 A CA -0.158 51.792 52.037 -0.146 0.000 0.830 30 A CB 0.402 19.131 19.000 -0.452 0.000 1.112 30 A HN 1.009 nan 8.150 nan 0.000 0.508 31 G N 0.674 109.524 108.800 0.084 0.000 2.624 31 G HA2 0.555 4.518 3.960 0.006 0.000 0.217 31 G HA3 0.555 4.518 3.960 0.006 0.000 0.217 31 G C 0.591 175.648 174.900 0.262 0.000 1.506 31 G CA 0.130 45.328 45.100 0.163 0.000 1.072 31 G HN 1.324 nan 8.290 nan 0.000 0.568 32 A N -0.426 122.496 122.820 0.170 0.000 2.249 32 A HA 0.613 4.936 4.320 0.006 0.000 0.281 32 A C 0.321 177.737 177.584 -0.280 0.000 1.127 32 A CA 0.150 52.210 52.037 0.039 0.000 0.833 32 A CB 0.389 19.224 19.000 -0.275 0.000 1.140 32 A HN 1.017 nan 8.150 nan 0.000 0.502 33 N N -2.426 116.006 118.700 -0.445 0.000 3.102 33 N HA 0.443 5.186 4.740 0.006 0.000 0.299 33 N C 0.811 175.928 175.510 -0.656 0.000 1.482 33 N CA -0.029 52.408 53.050 -1.021 0.000 0.785 33 N CB 0.284 38.459 38.487 -0.521 0.000 1.680 33 N HN 0.541 nan 8.380 nan 0.000 0.594 34 G N -0.851 107.708 108.800 -0.402 0.000 2.479 34 G HA2 -0.247 3.716 3.960 0.006 0.000 0.220 34 G HA3 -0.247 3.716 3.960 0.006 0.000 0.220 34 G C 1.159 176.118 174.900 0.098 0.000 1.115 34 G CA 1.204 46.373 45.100 0.114 0.000 0.757 34 G HN 0.778 nan 8.290 nan 0.000 0.560 35 R N -0.524 120.006 120.500 0.050 0.000 2.221 35 R HA 0.438 4.781 4.340 0.006 0.000 0.195 35 R C 1.160 177.513 176.300 0.088 0.000 0.956 35 R CA 0.271 56.394 56.100 0.039 0.000 1.064 35 R CB -0.179 30.134 30.300 0.022 0.000 1.049 35 R HN 0.477 nan 8.270 nan 0.000 0.534 36 I N -2.905 117.781 120.570 0.194 0.000 3.343 36 I HA 0.727 4.901 4.170 0.006 0.000 0.315 36 I C -0.083 176.174 176.117 0.235 0.000 1.153 36 I CA -1.502 59.909 61.300 0.184 0.000 0.952 36 I CB 1.765 39.796 38.000 0.051 0.000 1.287 36 I HN -0.035 nan 8.210 nan 0.000 0.472 37 G N 1.020 109.879 108.800 0.099 0.000 2.504 37 G HA2 0.448 4.412 3.960 0.006 0.000 0.257 37 G HA3 0.448 4.412 3.960 0.006 0.000 0.257 37 G C -0.322 174.558 174.900 -0.034 0.000 1.451 37 G CA -0.725 44.391 45.100 0.027 0.000 1.059 37 G HN 0.529 nan 8.290 nan 0.000 0.550 38 V N 0.630 120.535 119.914 -0.015 0.000 2.557 38 V HA 0.001 4.125 4.120 0.006 0.000 0.301 38 V C 1.089 177.164 176.094 -0.032 0.000 1.026 38 V CA 0.617 62.935 62.300 0.030 0.000 1.137 38 V CB 0.489 32.322 31.823 0.017 0.000 0.917 38 V HN 0.722 nan 8.190 nan 0.000 0.484 39 H N 2.766 121.824 119.070 -0.020 0.000 2.465 39 H HA 0.373 4.932 4.556 0.005 0.000 0.289 39 H C 1.297 176.606 175.328 -0.032 0.000 1.022 39 H CA 0.901 56.939 56.048 -0.017 0.000 1.340 39 H CB 0.058 29.787 29.762 -0.055 0.000 1.437 39 H HN 1.052 nan 8.280 nan 0.000 0.539 40 G N 0.007 108.842 108.800 0.059 0.000 2.587 40 G HA2 -0.283 3.681 3.960 0.006 0.000 0.212 40 G HA3 -0.283 3.681 3.960 0.006 0.000 0.212 40 G C 0.475 175.369 174.900 -0.009 0.000 1.327 40 G CA 0.105 45.212 45.100 0.013 0.000 0.898 40 G HN 0.339 nan 8.290 nan 0.000 0.551 41 K N -0.568 119.821 120.400 -0.019 0.000 2.399 41 K HA 0.409 4.732 4.320 0.006 0.000 0.196 41 K C 1.480 178.056 176.600 -0.041 0.000 1.117 41 K CA 0.838 57.106 56.287 -0.032 0.000 0.965 41 K CB 0.248 32.734 32.500 -0.023 0.000 0.983 41 K HN 0.695 nan 8.250 nan 0.000 0.531 42 S N 0.425 116.106 115.700 -0.031 0.000 2.549 42 S HA 0.207 4.681 4.470 0.006 0.000 0.279 42 S C -0.480 174.092 174.600 -0.047 0.000 1.321 42 S CA -0.555 57.626 58.200 -0.033 0.000 1.054 42 S CB 0.225 63.413 63.200 -0.020 0.000 0.899 42 S HN 0.307 nan 8.310 nan 0.000 0.497 43 C N 3.375 122.643 119.300 -0.054 0.000 2.712 43 C HA 0.873 5.336 4.460 0.006 0.000 0.308 43 C C 0.221 175.182 174.990 -0.049 0.000 1.201 43 C CA -0.778 58.198 59.018 -0.070 0.000 1.554 43 C CB 1.190 28.867 27.740 -0.103 0.000 2.117 43 C HN 1.000 nan 8.230 nan 0.000 0.480 44 T N -0.833 113.694 114.554 -0.045 0.000 2.906 44 T HA 0.852 5.205 4.350 0.006 0.000 0.295 44 T C -1.317 173.361 174.700 -0.037 0.000 1.075 44 T CA -0.576 61.503 62.100 -0.034 0.000 1.005 44 T CB 1.485 70.341 68.868 -0.021 0.000 1.136 44 T HN 0.499 nan 8.240 nan 0.000 0.498 45 V N 1.859 121.747 119.914 -0.043 0.000 2.612 45 V HA 0.372 4.495 4.120 0.006 0.000 0.301 45 V C -1.222 174.798 176.094 -0.123 0.000 1.059 45 V CA -0.960 61.309 62.300 -0.053 0.000 0.886 45 V CB 1.840 33.657 31.823 -0.010 0.000 1.007 45 V HN 0.982 nan 8.190 nan 0.000 0.426 46 D N 5.018 125.332 120.400 -0.143 0.000 2.348 46 D HA 0.434 5.077 4.640 0.006 0.000 0.253 46 D C -0.287 175.789 176.300 -0.373 0.000 1.161 46 D CA 0.086 53.908 54.000 -0.296 0.000 0.876 46 D CB 1.352 42.102 40.800 -0.082 0.000 1.160 46 D HN 0.148 nan 8.370 nan 0.000 0.459 47 I N 1.305 121.537 120.570 -0.562 0.000 2.569 47 I HA 0.524 4.697 4.170 0.006 0.000 0.296 47 I C -0.028 175.776 176.117 -0.522 0.000 1.028 47 I CA -1.015 60.000 61.300 -0.476 0.000 1.082 47 I CB 1.593 39.360 38.000 -0.389 0.000 1.264 47 I HN 0.275 nan 8.210 nan 0.000 0.429 48 A N 6.203 128.815 122.820 -0.348 0.000 2.342 48 A HA 0.740 5.064 4.320 0.006 0.000 0.323 48 A C -0.301 177.089 177.584 -0.324 0.000 1.125 48 A CA -0.727 51.149 52.037 -0.269 0.000 0.785 48 A CB 1.235 20.177 19.000 -0.098 0.000 1.221 48 A HN 0.737 nan 8.150 nan 0.000 0.463 49 R N 2.728 123.001 120.500 -0.378 0.000 2.310 49 R HA 0.623 4.967 4.340 0.006 0.000 0.324 49 R C -1.435 174.681 176.300 -0.307 0.000 0.955 49 R CA -0.362 55.416 56.100 -0.535 0.000 0.830 49 R CB 0.679 30.534 30.300 -0.742 0.000 1.154 49 R HN 0.751 nan 8.270 nan 0.000 0.458 50 I N 3.237 123.672 120.570 -0.225 0.000 2.392 50 I HA 0.319 4.493 4.170 0.006 0.000 0.295 50 I C -0.810 175.245 176.117 -0.104 0.000 0.985 50 I CA -0.317 60.908 61.300 -0.124 0.000 1.221 50 I CB 2.060 40.009 38.000 -0.086 0.000 1.366 50 I HN 0.616 nan 8.210 nan 0.000 0.467 51 T N 8.134 122.626 114.554 -0.103 0.000 2.770 51 T HA 0.603 4.956 4.350 0.006 0.000 0.283 51 T C -0.404 174.198 174.700 -0.162 0.000 0.988 51 T CA -0.225 61.833 62.100 -0.070 0.000 0.957 51 T CB 0.641 69.481 68.868 -0.047 0.000 0.930 51 T HN 0.310 nan 8.240 nan 0.000 0.443 52 I N 2.223 122.655 120.570 -0.230 0.000 2.569 52 I HA 0.279 4.452 4.170 0.006 0.000 0.290 52 I C -0.072 175.972 176.117 -0.121 0.000 1.088 52 I CA -0.788 60.253 61.300 -0.432 0.000 1.047 52 I CB 2.032 39.264 38.000 -1.280 0.000 1.237 52 I HN 0.576 nan 8.210 nan 0.000 0.421 53 D N 5.077 125.423 120.400 -0.090 0.000 2.692 53 D HA -0.202 4.442 4.640 0.006 0.000 0.233 53 D C 1.104 177.416 176.300 0.020 0.000 1.172 53 D CA 1.701 55.679 54.000 -0.037 0.000 0.636 53 D CB -0.655 39.964 40.800 -0.302 0.000 1.028 53 D HN 1.137 nan 8.370 nan 0.000 0.419 54 G N -0.452 108.367 108.800 0.032 0.000 2.155 54 G HA2 -0.362 3.601 3.960 0.006 0.000 0.257 54 G HA3 -0.362 3.601 3.960 0.006 0.000 0.257 54 G C 0.118 175.050 174.900 0.055 0.000 0.983 54 G CA 0.730 45.848 45.100 0.030 0.000 0.676 54 G HN 0.790 nan 8.290 nan 0.000 0.528 55 Q N 0.173 120.064 119.800 0.151 0.000 2.397 55 Q HA 0.659 5.002 4.340 0.006 0.000 0.275 55 Q C 0.142 176.324 176.000 0.302 0.000 1.090 55 Q CA -0.160 55.740 55.803 0.162 0.000 0.809 55 Q CB 1.651 30.404 28.738 0.025 0.000 1.362 55 Q HN 0.461 nan 8.270 nan 0.000 0.431 56 T N -0.406 114.241 114.554 0.156 0.000 2.902 56 T HA 0.836 5.189 4.350 0.006 0.000 0.283 56 T C 0.136 174.954 174.700 0.197 0.000 1.009 56 T CA -0.501 61.674 62.100 0.125 0.000 1.051 56 T CB 1.536 70.366 68.868 -0.063 0.000 0.999 56 T HN 0.610 nan 8.240 nan 0.000 0.474 57 G N 0.599 109.515 108.800 0.194 0.000 2.481 57 G HA2 0.634 4.598 3.960 0.006 0.000 0.315 57 G HA3 0.634 4.598 3.960 0.006 0.000 0.315 57 G C -1.931 172.956 174.900 -0.022 0.000 1.231 57 G CA -0.909 44.315 45.100 0.206 0.000 0.968 57 G HN 0.692 nan 8.290 nan 0.000 0.482 58 Y N -0.552 119.758 120.300 0.017 0.000 2.485 58 Y HA 0.726 5.279 4.550 0.006 0.000 0.345 58 Y C 0.670 176.487 175.900 -0.138 0.000 0.998 58 Y CA -0.039 57.913 58.100 -0.247 0.000 1.059 58 Y CB 3.049 41.108 38.460 -0.668 0.000 1.234 58 Y HN 0.951 nan 8.280 nan 0.000 0.461 59 G N 0.149 108.849 108.800 -0.167 0.000 2.489 59 G HA2 0.319 4.283 3.960 0.006 0.000 0.291 59 G HA3 0.319 4.283 3.960 0.006 0.000 0.291 59 G C -1.413 173.119 174.900 -0.613 0.000 1.487 59 G CA -0.986 43.905 45.100 -0.348 0.000 0.795 59 G HN 0.563 nan 8.290 nan 0.000 0.513 60 S N -0.640 114.352 115.700 -1.179 0.000 2.561 60 S HA 0.420 4.893 4.470 0.006 0.000 0.294 60 S C 0.433 174.915 174.600 -0.197 0.000 1.294 60 S CA 1.061 58.861 58.200 -0.667 0.000 1.055 60 S CB 0.541 63.340 63.200 -0.668 0.000 0.819 60 S HN 1.735 nan 8.310 nan 0.000 0.503 61 S N 4.021 119.656 115.700 -0.110 0.000 2.614 61 S HA 0.654 5.128 4.470 0.006 0.000 0.275 61 S C -0.692 173.959 174.600 0.085 0.000 1.161 61 S CA -0.875 57.336 58.200 0.019 0.000 0.969 61 S CB 0.459 63.691 63.200 0.053 0.000 1.059 61 S HN 0.856 nan 8.310 nan 0.000 0.482 62 I N 0.904 121.498 120.570 0.040 0.000 3.042 62 I HA 0.704 4.877 4.170 0.006 0.000 0.310 62 I C -0.224 175.905 176.117 0.019 0.000 1.117 62 I CA -0.953 60.378 61.300 0.052 0.000 1.003 62 I CB 1.573 39.548 38.000 -0.040 0.000 1.228 62 I HN 0.977 nan 8.210 nan 0.000 0.443 66 P HA -0.077 nan 4.420 nan 0.000 0.216 66 P C 1.205 178.200 177.300 -0.508 0.000 1.153 66 P CA 1.447 63.737 63.100 -1.349 0.000 0.858 66 P CB 0.047 31.058 31.700 -1.149 0.000 0.789 67 E N -1.746 118.275 120.200 -0.299 0.000 2.051 67 E HA -0.193 4.160 4.350 0.006 0.000 0.192 67 E C 1.803 178.393 176.600 -0.017 0.000 0.991 67 E CA 1.080 57.403 56.400 -0.128 0.000 0.799 67 E CB -1.120 28.525 29.700 -0.092 0.000 0.748 67 E HN 0.328 nan 8.360 nan 0.000 0.449 68 W N 1.256 122.476 121.300 -0.134 0.000 2.317 68 W HA -0.278 4.385 4.660 0.006 0.000 0.318 68 W C 2.380 178.895 176.519 -0.006 0.000 1.227 68 W CA 2.495 59.813 57.345 -0.046 0.000 1.269 68 W CB -0.354 29.100 29.460 -0.010 0.000 1.155 68 W HN 0.094 nan 8.180 nan 0.000 0.484 69 A N -0.008 123.062 122.820 0.418 0.000 1.933 69 A HA -0.244 4.080 4.320 0.006 0.000 0.218 69 A C 1.829 179.461 177.584 0.079 0.000 1.175 69 A CA 1.879 54.124 52.037 0.348 0.000 0.628 69 A CB -0.950 18.346 19.000 0.494 0.000 0.814 69 A HN 0.490 nan 8.150 nan 0.000 0.444 70 E N -0.087 120.113 120.200 -0.000 0.000 2.070 70 E HA -0.239 4.114 4.350 0.006 0.000 0.197 70 E C 1.191 177.753 176.600 -0.063 0.000 1.004 70 E CA 1.488 57.872 56.400 -0.027 0.000 0.805 70 E CB -0.249 29.422 29.700 -0.049 0.000 0.744 70 E HN 0.559 nan 8.360 nan 0.000 0.451 71 D N -0.377 119.944 120.400 -0.132 0.000 2.310 71 D HA -0.089 4.554 4.640 0.006 0.000 0.212 71 D C 1.639 177.803 176.300 -0.226 0.000 0.965 71 D CA 0.506 54.396 54.000 -0.184 0.000 0.879 71 D CB 0.215 40.865 40.800 -0.249 0.000 0.921 71 D HN 0.078 nan 8.370 nan 0.000 0.510 72 V N 0.721 120.501 119.914 -0.222 0.000 3.565 72 V HA 0.010 4.134 4.120 0.006 0.000 0.260 72 V C 0.922 176.932 176.094 -0.140 0.000 1.231 72 V CA -0.079 62.094 62.300 -0.211 0.000 1.100 72 V CB 0.388 32.078 31.823 -0.221 0.000 0.807 72 V HN 0.074 nan 8.190 nan 0.000 0.454 73 I N 2.074 122.599 120.570 -0.076 0.000 2.741 73 I HA 0.248 4.421 4.170 0.006 0.000 0.288 73 I C 1.559 177.639 176.117 -0.062 0.000 1.192 73 I CA 1.648 62.931 61.300 -0.029 0.000 1.426 73 I CB -0.516 37.504 38.000 0.033 0.000 1.367 73 I HN 0.442 nan 8.210 nan 0.000 0.563 74 G N 6.280 115.066 108.800 -0.023 0.000 2.213 74 G HA2 -0.251 3.712 3.960 0.006 0.000 0.236 74 G HA3 -0.251 3.712 3.960 0.006 0.000 0.236 74 G C 0.592 175.417 174.900 -0.126 0.000 0.991 74 G CA -0.405 44.697 45.100 0.003 0.000 0.629 74 G HN 0.569 nan 8.290 nan 0.000 0.517 75 R N 0.938 121.320 120.500 -0.197 0.000 2.590 75 R HA 0.400 4.744 4.340 0.006 0.000 0.274 75 R C 0.662 176.875 176.300 -0.144 0.000 1.061 75 R CA -0.321 55.647 56.100 -0.221 0.000 1.081 75 R CB 0.476 30.627 30.300 -0.249 0.000 0.984 75 R HN 0.307 nan 8.270 nan 0.000 0.448 76 R N 2.043 122.474 120.500 -0.115 0.000 2.537 76 R HA -0.058 4.285 4.340 0.006 0.000 0.280 76 R C 1.368 177.628 176.300 -0.067 0.000 1.058 76 R CA -0.413 55.653 56.100 -0.057 0.000 1.057 76 R CB 0.383 30.661 30.300 -0.036 0.000 0.973 76 R HN 0.452 nan 8.270 nan 0.000 0.438 77 L N 4.395 125.603 121.223 -0.024 0.000 2.013 77 L HA -0.225 4.119 4.340 0.006 0.000 0.212 77 L C 1.946 178.900 176.870 0.139 0.000 1.073 77 L CA 1.712 56.557 54.840 0.007 0.000 0.753 77 L CB -0.665 41.434 42.059 0.067 0.000 0.890 77 L HN 0.761 nan 8.230 nan 0.000 0.432 78 L N -0.734 120.579 121.223 0.149 0.000 2.089 78 L HA -0.284 4.060 4.340 0.006 0.000 0.213 78 L C 1.753 178.717 176.870 0.156 0.000 1.079 78 L CA 1.815 56.761 54.840 0.176 0.000 0.758 78 L CB -0.473 41.621 42.059 0.059 0.000 0.891 78 L HN 0.355 nan 8.230 nan 0.000 0.433 79 D N -0.714 119.713 120.400 0.045 0.000 2.347 79 D HA -0.052 4.591 4.640 0.006 0.000 0.215 79 D C 2.091 178.373 176.300 -0.031 0.000 0.976 79 D CA 0.723 54.730 54.000 0.013 0.000 0.884 79 D CB 0.108 40.892 40.800 -0.027 0.000 0.915 79 D HN 0.393 nan 8.370 nan 0.000 0.526 80 L N -0.828 120.294 121.223 -0.168 0.000 2.418 80 L HA 0.079 4.422 4.340 0.006 0.000 0.218 80 L C 0.348 177.034 176.870 -0.307 0.000 1.125 80 L CA 0.245 54.824 54.840 -0.434 0.000 0.835 80 L CB -0.043 41.558 42.059 -0.764 0.000 0.953 80 L HN -0.130 nan 8.230 nan 0.000 0.454 81 F N -0.687 119.285 119.950 0.038 0.000 2.440 81 F HA 0.304 4.834 4.527 0.005 0.000 0.328 81 F C 0.686 176.531 175.800 0.075 0.000 1.070 81 F CA -0.850 57.195 58.000 0.075 0.000 1.011 81 F CB 0.748 39.784 39.000 0.060 0.000 1.226 81 F HN -0.220 nan 8.300 nan 0.000 0.491 82 D N 0.553 121.123 120.400 0.283 0.000 2.388 82 D HA 0.063 4.707 4.640 0.006 0.000 0.254 82 D C 0.490 176.886 176.300 0.160 0.000 1.111 82 D CA -0.235 53.873 54.000 0.179 0.000 0.993 82 D CB 1.317 42.196 40.800 0.131 0.000 1.118 82 D HN 0.625 nan 8.370 nan 0.000 0.502 83 D N 0.307 120.765 120.400 0.098 0.000 2.351 83 D HA -0.138 4.505 4.640 0.006 0.000 0.216 83 D C 1.441 177.769 176.300 0.047 0.000 0.968 83 D CA 0.865 54.902 54.000 0.060 0.000 0.899 83 D CB -0.207 40.617 40.800 0.039 0.000 0.907 83 D HN 0.246 nan 8.370 nan 0.000 0.514 84 R N -0.336 120.204 120.500 0.066 0.000 2.235 84 R HA 0.146 4.490 4.340 0.006 0.000 0.213 84 R C 1.408 177.741 176.300 0.056 0.000 1.059 84 R CA 0.801 56.936 56.100 0.058 0.000 0.997 84 R CB -0.137 30.204 30.300 0.067 0.000 0.884 84 R HN 0.367 nan 8.270 nan 0.000 0.462 85 G N 0.998 109.841 108.800 0.072 0.000 2.131 85 G HA2 -0.271 3.692 3.960 0.006 0.000 0.223 85 G HA3 -0.271 3.692 3.960 0.006 0.000 0.223 85 G C -0.254 174.767 174.900 0.201 0.000 0.990 85 G CA -0.389 44.712 45.100 0.003 0.000 0.671 85 G HN 0.232 nan 8.290 nan 0.000 0.521 86 R N -0.430 120.262 120.500 0.320 0.000 2.294 86 R HA 0.585 4.928 4.340 0.006 0.000 0.319 86 R C 0.314 176.873 176.300 0.432 0.000 0.984 86 R CA -0.916 55.399 56.100 0.358 0.000 0.861 86 R CB 1.413 31.835 30.300 0.202 0.000 1.104 86 R HN 0.181 nan 8.270 nan 0.000 0.451 87 L N 3.486 124.921 121.223 0.353 0.000 2.540 87 L HA 0.017 4.360 4.340 0.006 0.000 0.276 87 L C 0.261 177.192 176.870 0.102 0.000 1.212 87 L CA 0.724 55.549 54.840 -0.024 0.000 0.893 87 L CB 0.200 42.200 42.059 -0.099 0.000 1.138 87 L HN 0.469 nan 8.230 nan 0.000 0.491 88 R N 3.604 124.184 120.500 0.133 0.000 2.679 88 R HA -0.042 4.301 4.340 0.006 0.000 0.268 88 R C 1.271 177.643 176.300 0.121 0.000 1.044 88 R CA 0.207 56.404 56.100 0.162 0.000 1.105 88 R CB 0.256 30.685 30.300 0.215 0.000 0.989 88 R HN 0.752 nan 8.270 nan 0.000 0.447 89 E N 2.353 122.587 120.200 0.057 0.000 2.114 89 E HA -0.309 4.044 4.350 0.006 0.000 0.199 89 E C 1.559 178.163 176.600 0.007 0.000 1.008 89 E CA 1.928 58.351 56.400 0.038 0.000 0.810 89 E CB 0.001 29.715 29.700 0.022 0.000 0.739 89 E HN 0.753 nan 8.360 nan 0.000 0.456 90 A N -0.400 122.344 122.820 -0.127 0.000 2.070 90 A HA -0.151 4.172 4.320 0.006 0.000 0.220 90 A C 1.207 178.740 177.584 -0.084 0.000 1.159 90 A CA 1.215 53.125 52.037 -0.212 0.000 0.656 90 A CB -0.413 18.283 19.000 -0.507 0.000 0.800 90 A HN 0.430 nan 8.150 nan 0.000 0.453 91 Y N -1.499 118.939 120.300 0.229 0.000 2.444 91 Y HA 0.249 4.802 4.550 0.005 0.000 0.249 91 Y C 2.188 178.175 175.900 0.145 0.000 1.134 91 Y CA -0.356 57.918 58.100 0.291 0.000 1.261 91 Y CB -0.032 38.517 38.460 0.150 0.000 1.143 91 Y HN 0.170 nan 8.280 nan 0.000 0.523 92 R N 0.361 120.983 120.500 0.203 0.000 2.061 92 R HA -0.094 4.250 4.340 0.006 0.000 0.230 92 R C 1.858 178.210 176.300 0.086 0.000 1.140 92 R CA 1.735 57.911 56.100 0.126 0.000 0.940 92 R CB -0.598 29.768 30.300 0.110 0.000 0.839 92 R HN 0.283 nan 8.270 nan 0.000 0.429 93 L N 0.516 121.775 121.223 0.060 0.000 2.131 93 L HA -0.202 4.141 4.340 0.006 0.000 0.210 93 L C 2.267 179.124 176.870 -0.022 0.000 1.092 93 L CA 1.232 56.086 54.840 0.024 0.000 0.759 93 L CB -0.355 41.677 42.059 -0.044 0.000 0.903 93 L HN 0.189 nan 8.230 nan 0.000 0.435 94 Q N -0.486 119.250 119.800 -0.106 0.000 2.123 94 Q HA 0.049 4.392 4.340 0.006 0.000 0.196 94 Q C 1.764 177.751 176.000 -0.022 0.000 0.958 94 Q CA 1.111 56.776 55.803 -0.230 0.000 0.841 94 Q CB 0.242 28.463 28.738 -0.860 0.000 0.915 94 Q HN 0.431 nan 8.270 nan 0.000 0.455 95 L N -0.441 120.831 121.223 0.082 0.000 3.174 95 L HA 0.159 4.503 4.340 0.006 0.000 0.283 95 L C 1.676 178.599 176.870 0.089 0.000 1.187 95 L CA 0.070 54.981 54.840 0.119 0.000 1.018 95 L CB 0.163 42.339 42.059 0.195 0.000 1.433 95 L HN 0.260 nan 8.230 nan 0.000 0.593 96 E N 0.725 120.956 120.200 0.053 0.000 2.097 96 E HA -0.272 4.081 4.350 0.006 0.000 0.196 96 E C 1.621 178.207 176.600 -0.024 0.000 1.000 96 E CA 1.793 58.178 56.400 -0.025 0.000 0.804 96 E CB -0.385 29.252 29.700 -0.106 0.000 0.740 96 E HN 0.439 nan 8.360 nan 0.000 0.454 97 Y N 1.437 121.817 120.300 0.133 0.000 2.153 97 Y HA -0.017 4.537 4.550 0.006 0.000 0.289 97 Y C -0.430 175.606 175.900 0.227 0.000 1.127 97 Y CA 1.043 59.239 58.100 0.161 0.000 1.131 97 Y CB -1.456 36.993 38.460 -0.018 0.000 0.995 97 Y HN 0.176 nan 8.280 nan 0.000 0.505 98 P HA -0.153 nan 4.420 nan 0.000 0.216 98 P C 1.861 179.302 177.300 0.236 0.000 1.150 98 P CA 1.560 64.772 63.100 0.186 0.000 0.837 98 P CB -0.036 31.697 31.700 0.054 0.000 0.786 99 V N -0.431 119.600 119.914 0.195 0.000 2.307 99 V HA -0.195 3.928 4.120 0.006 0.000 0.245 99 V C 2.592 178.872 176.094 0.309 0.000 1.045 99 V CA 1.515 63.940 62.300 0.209 0.000 1.024 99 V CB -1.197 30.682 31.823 0.094 0.000 0.651 99 V HN 0.026 nan 8.190 nan 0.000 0.449 100 L N 0.014 121.397 121.223 0.268 0.000 2.046 100 L HA -0.210 4.133 4.340 0.006 0.000 0.208 100 L C 2.357 179.282 176.870 0.093 0.000 1.077 100 L CA 2.056 57.001 54.840 0.174 0.000 0.747 100 L CB -0.643 41.463 42.059 0.078 0.000 0.896 100 L HN 0.408 nan 8.230 nan 0.000 0.432 101 D N -0.754 119.814 120.400 0.280 0.000 2.117 101 D HA -0.272 4.372 4.640 0.006 0.000 0.197 101 D C 1.971 178.375 176.300 0.173 0.000 0.987 101 D CA 1.200 55.346 54.000 0.243 0.000 0.829 101 D CB -0.147 40.941 40.800 0.482 0.000 0.961 101 D HN 0.306 nan 8.370 nan 0.000 0.460 102 W N 0.667 122.010 121.300 0.071 0.000 2.335 102 W HA -0.163 4.501 4.660 0.005 0.000 0.311 102 W C 1.993 178.507 176.519 -0.007 0.000 1.213 102 W CA 1.441 58.797 57.345 0.018 0.000 1.274 102 W CB -0.394 29.068 29.460 0.004 0.000 1.148 102 W HN 0.032 nan 8.180 nan 0.000 0.498 103 L N 0.323 121.742 121.223 0.327 0.000 2.042 103 L HA -0.146 4.197 4.340 0.006 0.000 0.210 103 L C 2.757 179.559 176.870 -0.113 0.000 1.076 103 L CA 1.639 56.573 54.840 0.158 0.000 0.749 103 L CB -1.517 40.698 42.059 0.260 0.000 0.893 103 L HN 0.228 nan 8.230 nan 0.000 0.432 104 G N -1.048 107.680 108.800 -0.120 0.000 2.421 104 G HA2 -0.242 3.721 3.960 0.006 0.000 0.216 104 G HA3 -0.242 3.721 3.960 0.006 0.000 0.216 104 G C 1.478 176.253 174.900 -0.208 0.000 1.171 104 G CA 0.322 45.315 45.100 -0.177 0.000 0.775 104 G HN 0.293 nan 8.290 nan 0.000 0.543 105 Q N 0.152 119.809 119.800 -0.239 0.000 2.096 105 Q HA -0.109 4.235 4.340 0.006 0.000 0.204 105 Q C 2.582 178.342 176.000 -0.400 0.000 0.982 105 Q CA 1.461 57.097 55.803 -0.278 0.000 0.850 105 Q CB -0.427 28.148 28.738 -0.273 0.000 0.901 105 Q HN 0.419 nan 8.270 nan 0.000 0.422 106 R N 1.408 121.517 120.500 -0.652 0.000 2.066 106 R HA -0.095 4.248 4.340 0.006 0.000 0.232 106 R C 1.882 177.978 176.300 -0.340 0.000 1.131 106 R CA 1.714 57.393 56.100 -0.701 0.000 0.955 106 R CB -0.335 29.200 30.300 -1.275 0.000 0.851 106 R HN 0.317 nan 8.270 nan 0.000 0.432 107 Q N -0.791 118.865 119.800 -0.240 0.000 2.451 107 Q HA 0.174 4.517 4.340 0.006 0.000 0.206 107 Q C 0.420 176.349 176.000 -0.119 0.000 0.947 107 Q CA 0.533 56.264 55.803 -0.120 0.000 0.937 107 Q CB 0.405 29.100 28.738 -0.072 0.000 1.025 107 Q HN 0.603 nan 8.270 nan 0.000 0.511 108 G N 1.921 110.631 108.800 -0.151 0.000 2.295 108 G HA2 -0.294 3.669 3.960 0.006 0.000 0.287 108 G HA3 -0.294 3.669 3.960 0.006 0.000 0.287 108 G C -0.394 174.435 174.900 -0.118 0.000 1.055 108 G CA 0.478 45.504 45.100 -0.124 0.000 0.922 108 G HN 0.190 nan 8.290 nan 0.000 0.503 109 K N 0.063 120.378 120.400 -0.142 0.000 2.469 109 K HA 0.541 4.864 4.320 0.006 0.000 0.254 109 K C -2.654 173.815 176.600 -0.219 0.000 0.939 109 K CA -2.247 53.939 56.287 -0.169 0.000 0.812 109 K CB 3.115 35.522 32.500 -0.156 0.000 1.301 109 K HN -0.017 nan 8.250 nan 0.000 0.433 110 P HA -0.001 nan 4.420 nan 0.000 0.275 110 P C 0.861 177.939 177.300 -0.371 0.000 1.228 110 P CA -0.275 62.618 63.100 -0.345 0.000 0.786 110 P CB 0.826 32.171 31.700 -0.593 0.000 0.927 111 V N 2.498 122.218 119.914 -0.322 0.000 2.324 111 V HA -0.311 3.812 4.120 0.006 0.000 0.250 111 V C 2.382 178.489 176.094 0.023 0.000 1.060 111 V CA 2.596 64.710 62.300 -0.311 0.000 1.042 111 V CB -1.931 29.346 31.823 -0.909 0.000 0.650 111 V HN 0.628 nan 8.190 nan 0.000 0.450 112 Y N 0.944 121.448 120.300 0.341 0.000 2.207 112 Y HA -0.243 4.310 4.550 0.006 0.000 0.287 112 Y C 2.242 178.192 175.900 0.082 0.000 1.156 112 Y CA 1.675 59.899 58.100 0.207 0.000 1.182 112 Y CB -1.138 37.355 38.460 0.055 0.000 0.979 112 Y HN 0.334 nan 8.280 nan 0.000 0.521 113 D N 1.013 121.226 120.400 -0.312 0.000 2.144 113 D HA -0.156 4.488 4.640 0.006 0.000 0.199 113 D C 1.878 178.142 176.300 -0.059 0.000 0.984 113 D CA 1.411 55.305 54.000 -0.176 0.000 0.834 113 D CB -0.203 40.380 40.800 -0.361 0.000 0.955 113 D HN 0.534 nan 8.370 nan 0.000 0.465 114 L N 0.189 121.374 121.223 -0.063 0.000 2.240 114 L HA -0.053 4.291 4.340 0.006 0.000 0.211 114 L C 2.148 179.049 176.870 0.052 0.000 1.106 114 L CA 0.702 55.532 54.840 -0.016 0.000 0.793 114 L CB 0.008 42.044 42.059 -0.037 0.000 0.927 114 L HN 0.040 nan 8.230 nan 0.000 0.446 115 V N -5.584 114.400 119.914 0.116 0.000 3.427 115 V HA 0.201 4.324 4.120 0.006 0.000 0.305 115 V C 0.991 177.164 176.094 0.133 0.000 1.412 115 V CA -0.505 61.895 62.300 0.168 0.000 1.086 115 V CB 0.242 32.251 31.823 0.308 0.000 0.964 115 V HN 0.177 nan 8.190 nan 0.000 0.439 116 S N 1.810 117.567 115.700 0.094 0.000 2.575 116 S HA 0.435 4.908 4.470 0.006 0.000 0.295 116 S C 0.888 175.479 174.600 -0.015 0.000 1.267 116 S CA 0.504 58.724 58.200 0.034 0.000 1.074 116 S CB -0.128 63.087 63.200 0.024 0.000 0.829 116 S HN 0.977 nan 8.310 nan 0.000 0.497 117 G N 2.713 111.458 108.800 -0.092 0.000 2.547 117 G HA2 0.537 4.501 3.960 0.006 0.000 0.291 117 G HA3 0.537 4.501 3.960 0.006 0.000 0.291 117 G C 1.056 175.873 174.900 -0.138 0.000 1.211 117 G CA -0.221 44.848 45.100 -0.052 0.000 0.950 117 G HN 1.021 nan 8.290 nan 0.000 0.504 118 A N -0.498 122.319 122.820 -0.006 0.000 2.019 118 A HA -0.099 4.224 4.320 0.006 0.000 0.219 118 A C 1.929 179.507 177.584 -0.010 0.000 1.164 118 A CA 1.864 53.901 52.037 0.000 0.000 0.644 118 A CB -0.806 18.222 19.000 0.046 0.000 0.805 118 A HN 0.859 nan 8.150 nan 0.000 0.449 119 H N -1.833 117.250 119.070 0.022 0.000 2.561 119 H HA 0.203 4.763 4.556 0.005 0.000 0.278 119 H C 0.172 175.502 175.328 0.004 0.000 1.014 119 H CA 0.634 56.690 56.048 0.013 0.000 1.211 119 H CB -0.318 29.454 29.762 0.017 0.000 1.365 119 H HN 0.377 nan 8.280 nan 0.000 0.594 120 L N 2.209 123.192 121.223 -0.400 0.000 2.372 120 L HA 0.288 4.632 4.340 0.006 0.000 0.273 120 L C -0.704 176.089 176.870 -0.128 0.000 0.989 120 L CA -0.501 54.185 54.840 -0.257 0.000 0.841 120 L CB 2.203 44.047 42.059 -0.359 0.000 1.225 120 L HN 0.093 nan 8.230 nan 0.000 0.414 121 E N 1.931 122.093 120.200 -0.063 0.000 2.250 121 E HA 0.346 4.700 4.350 0.006 0.000 0.269 121 E C -0.452 176.141 176.600 -0.012 0.000 1.018 121 E CA -0.819 55.562 56.400 -0.032 0.000 0.873 121 E CB 1.128 30.817 29.700 -0.019 0.000 1.134 121 E HN 0.461 nan 8.360 nan 0.000 0.403 122 T N 0.622 115.174 114.554 -0.004 0.000 2.940 122 T HA 0.257 4.610 4.350 0.006 0.000 0.309 122 T C 1.160 175.867 174.700 0.012 0.000 1.056 122 T CA 0.528 62.633 62.100 0.008 0.000 1.137 122 T CB 0.567 69.435 68.868 -0.000 0.000 0.976 122 T HN 0.848 nan 8.240 nan 0.000 0.547 123 G N 1.316 110.132 108.800 0.027 0.000 2.241 123 G HA2 -0.119 3.845 3.960 0.006 0.000 0.244 123 G HA3 -0.119 3.845 3.960 0.006 0.000 0.244 123 G C 0.329 175.248 174.900 0.032 0.000 0.998 123 G CA -0.052 45.063 45.100 0.025 0.000 0.621 123 G HN 1.263 nan 8.290 nan 0.000 0.519 124 A N 0.639 123.475 122.820 0.027 0.000 2.440 124 A HA 0.677 5.000 4.320 0.006 0.000 0.251 124 A C 0.893 178.465 177.584 -0.021 0.000 1.089 124 A CA 0.951 52.984 52.037 -0.006 0.000 0.779 124 A CB 0.409 19.390 19.000 -0.032 0.000 1.022 124 A HN 1.100 nan 8.150 nan 0.000 0.492 125 S N 0.559 116.229 115.700 -0.049 0.000 2.537 125 S HA 0.214 4.687 4.470 0.006 0.000 0.286 125 S C -0.036 174.428 174.600 -0.227 0.000 1.299 125 S CA -0.088 58.054 58.200 -0.097 0.000 1.067 125 S CB 0.124 63.287 63.200 -0.062 0.000 0.864 125 S HN 0.629 nan 8.310 nan 0.000 0.494 126 L N 6.309 127.288 121.223 -0.406 0.000 2.260 126 L HA 0.525 4.868 4.340 0.006 0.000 0.289 126 L C -0.975 175.648 176.870 -0.412 0.000 1.057 126 L CA 0.063 54.581 54.840 -0.536 0.000 0.811 126 L CB 0.689 42.129 42.059 -1.031 0.000 1.184 126 L HN 0.390 nan 8.230 nan 0.000 0.429 127 V N 6.019 125.715 119.914 -0.362 0.000 2.483 127 V HA 0.557 4.680 4.120 0.006 0.000 0.297 127 V C -0.564 175.363 176.094 -0.278 0.000 1.027 127 V CA -0.663 61.390 62.300 -0.412 0.000 0.855 127 V CB 1.931 33.438 31.823 -0.526 0.000 0.995 127 V HN 0.489 nan 8.190 nan 0.000 0.424 128 V N 6.258 126.044 119.914 -0.214 0.000 2.540 128 V HA 0.471 4.594 4.120 0.006 0.000 0.302 128 V C -2.490 173.589 176.094 -0.025 0.000 1.035 128 V CA -2.426 59.805 62.300 -0.114 0.000 0.873 128 V CB 2.127 33.880 31.823 -0.117 0.000 0.992 128 V HN 0.669 nan 8.190 nan 0.000 0.428 129 P HA 0.192 nan 4.420 nan 0.000 0.267 129 P C -0.561 176.918 177.300 0.297 0.000 1.200 129 P CA 0.042 63.181 63.100 0.065 0.000 0.772 129 P CB 0.282 31.789 31.700 -0.320 0.000 0.855 130 C N 2.619 122.147 119.300 0.379 0.000 2.994 130 C HA 0.900 5.364 4.460 0.006 0.000 0.304 130 C C -1.327 173.763 174.990 0.167 0.000 1.273 130 C CA -1.014 58.146 59.018 0.238 0.000 1.537 130 C CB 0.775 28.511 27.740 -0.006 0.000 2.001 130 C HN 0.685 nan 8.230 nan 0.000 0.471 131 Y N -0.544 119.703 120.300 -0.089 0.000 2.545 131 Y HA 0.708 5.261 4.550 0.005 0.000 0.348 131 Y C -0.693 175.118 175.900 -0.148 0.000 1.002 131 Y CA -1.152 56.773 58.100 -0.292 0.000 1.039 131 Y CB 0.643 38.739 38.460 -0.606 0.000 1.271 131 Y HN 0.743 nan 8.280 nan 0.000 0.467 132 D N 1.173 121.565 120.400 -0.015 0.000 2.336 132 D HA 0.112 4.755 4.640 0.006 0.000 0.249 132 D C 0.393 176.866 176.300 0.287 0.000 1.213 132 D CA 0.309 54.373 54.000 0.107 0.000 0.870 132 D CB 1.531 42.366 40.800 0.058 0.000 1.076 132 D HN 0.809 nan 8.370 nan 0.000 0.483 133 T N 1.174 115.889 114.554 0.268 0.000 3.086 133 T HA -0.029 4.325 4.350 0.006 0.000 0.250 133 T C 1.480 176.387 174.700 0.344 0.000 1.074 133 T CA 0.733 63.034 62.100 0.336 0.000 0.988 133 T CB -0.069 68.986 68.868 0.312 0.000 0.988 133 T HN 0.391 nan 8.240 nan 0.000 0.530 134 S N 0.648 116.543 115.700 0.325 0.000 2.650 134 S HA 0.240 4.714 4.470 0.006 0.000 0.219 134 S C 0.724 175.553 174.600 0.382 0.000 0.960 134 S CA -0.252 58.154 58.200 0.343 0.000 0.925 134 S CB -0.658 62.671 63.200 0.215 0.000 0.775 134 S HN 0.491 nan 8.310 nan 0.000 0.525 135 L N 2.802 124.217 121.223 0.321 0.000 2.423 135 L HA 0.379 4.722 4.340 0.006 0.000 0.249 135 L C -0.283 176.708 176.870 0.202 0.000 1.276 135 L CA -0.636 54.347 54.840 0.239 0.000 1.199 135 L CB -0.693 41.468 42.059 0.170 0.000 1.407 135 L HN 0.243 nan 8.230 nan 0.000 0.410 136 Y N 0.293 120.625 120.300 0.052 0.000 2.286 136 Y HA 0.210 4.763 4.550 0.005 0.000 0.347 136 Y C 0.722 176.748 175.900 0.210 0.000 1.351 136 Y CA -0.458 57.653 58.100 0.017 0.000 1.640 136 Y CB 0.404 38.819 38.460 -0.076 0.000 1.560 136 Y HN 0.116 nan 8.280 nan 0.000 0.574 137 F N 1.871 121.896 119.950 0.125 0.000 2.685 137 F HA 0.046 4.576 4.527 0.005 0.000 0.349 137 F C 0.776 176.639 175.800 0.105 0.000 1.294 137 F CA -0.591 57.454 58.000 0.076 0.000 1.201 137 F CB -1.062 37.957 39.000 0.032 0.000 1.615 137 F HN 0.401 nan 8.300 nan 0.000 0.674 138 D N 0.452 121.024 120.400 0.287 0.000 2.340 138 D HA -0.063 4.580 4.640 0.006 0.000 0.220 138 D C 1.394 177.850 176.300 0.261 0.000 1.039 138 D CA 0.533 54.671 54.000 0.230 0.000 0.866 138 D CB 0.196 41.109 40.800 0.189 0.000 0.913 138 D HN 0.471 nan 8.370 nan 0.000 0.523 139 D N -0.093 120.419 120.400 0.187 0.000 2.398 139 D HA -0.025 4.619 4.640 0.006 0.000 0.210 139 D C 1.877 178.186 176.300 0.015 0.000 1.094 139 D CA -0.173 53.863 54.000 0.061 0.000 0.839 139 D CB -0.177 40.614 40.800 -0.015 0.000 0.963 139 D HN 0.180 nan 8.370 nan 0.000 0.506 140 L N 1.380 122.689 121.223 0.143 0.000 2.353 140 L HA -0.136 4.208 4.340 0.006 0.000 0.220 140 L C 2.341 179.283 176.870 0.121 0.000 1.133 140 L CA 0.949 55.850 54.840 0.101 0.000 0.798 140 L CB -0.729 41.401 42.059 0.118 0.000 0.922 140 L HN 0.269 nan 8.230 nan 0.000 0.445 141 H N -0.761 118.327 119.070 0.030 0.000 2.551 141 H HA 0.182 4.740 4.556 0.002 0.000 0.266 141 H C 0.598 175.939 175.328 0.021 0.000 0.977 141 H CA -0.188 55.876 56.048 0.027 0.000 1.163 141 H CB -0.298 29.480 29.762 0.027 0.000 1.381 141 H HN 0.264 nan 8.280 nan 0.000 0.581 142 L N 0.999 122.000 121.223 -0.370 0.000 2.295 142 L HA 0.451 4.794 4.340 0.006 0.000 0.285 142 L C 1.119 177.912 176.870 -0.128 0.000 1.035 142 L CA -0.358 54.303 54.840 -0.298 0.000 0.806 142 L CB 1.848 43.677 42.059 -0.384 0.000 1.214 142 L HN 0.103 nan 8.230 nan 0.000 0.426 143 A N 1.798 124.574 122.820 -0.073 0.000 1.935 143 A HA -0.068 4.255 4.320 0.006 0.000 0.214 143 A C 0.720 178.283 177.584 -0.034 0.000 1.178 143 A CA 0.487 52.504 52.037 -0.033 0.000 0.640 143 A CB -0.212 18.781 19.000 -0.010 0.000 0.825 143 A HN 0.763 nan 8.150 nan 0.000 0.447 144 D N -0.311 120.062 120.400 -0.045 0.000 2.325 144 D HA 0.176 4.819 4.640 0.006 0.000 0.251 144 D C 0.960 177.232 176.300 -0.047 0.000 1.196 144 D CA -0.060 53.919 54.000 -0.035 0.000 0.866 144 D CB 0.792 41.574 40.800 -0.031 0.000 1.101 144 D HN 0.388 nan 8.370 nan 0.000 0.476 145 E N 3.756 123.933 120.200 -0.039 0.000 2.097 145 E HA -0.278 4.075 4.350 0.006 0.000 0.196 145 E C 1.538 178.108 176.600 -0.049 0.000 1.000 145 E CA 1.007 57.377 56.400 -0.049 0.000 0.804 145 E CB 0.219 29.892 29.700 -0.046 0.000 0.740 145 E HN 0.497 nan 8.360 nan 0.000 0.454 146 R N -0.161 120.315 120.500 -0.039 0.000 2.091 146 R HA -0.155 4.188 4.340 0.006 0.000 0.238 146 R C 2.431 178.707 176.300 -0.040 0.000 1.136 146 R CA 1.263 57.341 56.100 -0.036 0.000 0.959 146 R CB -0.342 29.942 30.300 -0.027 0.000 0.856 146 R HN 0.216 nan 8.270 nan 0.000 0.437 147 A N 1.007 123.800 122.820 -0.045 0.000 1.898 147 A HA -0.070 4.253 4.320 0.006 0.000 0.216 147 A C 2.350 179.896 177.584 -0.063 0.000 1.181 147 A CA 1.535 53.541 52.037 -0.051 0.000 0.620 147 A CB -0.542 18.422 19.000 -0.060 0.000 0.819 147 A HN 0.402 nan 8.150 nan 0.000 0.442 148 A N -0.399 122.374 122.820 -0.077 0.000 1.877 148 A HA -0.027 4.297 4.320 0.006 0.000 0.216 148 A C 2.234 179.787 177.584 -0.051 0.000 1.186 148 A CA 1.869 53.859 52.037 -0.077 0.000 0.620 148 A CB -1.022 17.927 19.000 -0.086 0.000 0.822 148 A HN 0.396 nan 8.150 nan 0.000 0.443 149 V N -0.071 119.812 119.914 -0.052 0.000 2.287 149 V HA -0.276 3.847 4.120 0.006 0.000 0.248 149 V C 3.068 179.136 176.094 -0.043 0.000 1.053 149 V CA 2.074 64.345 62.300 -0.048 0.000 1.027 149 V CB -1.337 30.456 31.823 -0.050 0.000 0.646 149 V HN 0.624 nan 8.190 nan 0.000 0.447 150 A N -0.454 122.342 122.820 -0.039 0.000 1.933 150 A HA -0.091 4.232 4.320 0.006 0.000 0.218 150 A C 1.442 179.013 177.584 -0.021 0.000 1.175 150 A CA 1.256 53.274 52.037 -0.033 0.000 0.628 150 A CB -0.442 18.541 19.000 -0.027 0.000 0.814 150 A HN 0.434 nan 8.150 nan 0.000 0.444 154 E N 1.982 122.158 120.200 -0.040 0.000 2.110 154 E HA -0.187 4.166 4.350 0.006 0.000 0.193 154 E C 1.200 177.804 176.600 0.008 0.000 0.988 154 E CA 1.351 57.741 56.400 -0.017 0.000 0.804 154 E CB 0.267 29.967 29.700 0.000 0.000 0.745 154 E HN 0.350 nan 8.360 nan 0.000 0.458 155 E N 0.587 120.798 120.200 0.019 0.000 2.051 155 E HA -0.109 4.245 4.350 0.006 0.000 0.192 155 E C 1.142 177.777 176.600 0.059 0.000 0.991 155 E CA 0.713 57.145 56.400 0.053 0.000 0.799 155 E CB -0.148 29.597 29.700 0.074 0.000 0.748 155 E HN 0.205 nan 8.360 nan 0.000 0.449 159 G N 0.371 109.314 108.800 0.237 0.000 2.394 159 G HA2 -0.273 3.690 3.960 0.006 0.000 0.215 159 G HA3 -0.273 3.690 3.960 0.006 0.000 0.215 159 G C 1.021 176.065 174.900 0.240 0.000 1.165 159 G CA 1.012 46.266 45.100 0.258 0.000 0.784 159 G HN 0.258 nan 8.290 nan 0.000 0.535 160 Y N 1.986 122.435 120.300 0.247 0.000 2.165 160 Y HA -0.103 4.451 4.550 0.006 0.000 0.286 160 Y C 2.902 178.846 175.900 0.072 0.000 1.155 160 Y CA 1.514 59.724 58.100 0.184 0.000 1.164 160 Y CB -0.191 38.380 38.460 0.186 0.000 0.978 160 Y HN 0.244 nan 8.280 nan 0.000 0.513 161 A N -0.346 122.630 122.820 0.259 0.000 2.067 161 A HA -0.111 4.212 4.320 0.006 0.000 0.219 161 A C 1.877 179.491 177.584 0.050 0.000 1.158 161 A CA 1.363 53.493 52.037 0.154 0.000 0.661 161 A CB -0.401 18.677 19.000 0.130 0.000 0.801 161 A HN 0.492 nan 8.150 nan 0.000 0.452 162 K N -1.240 119.177 120.400 0.030 0.000 2.410 162 K HA 0.303 4.626 4.320 0.006 0.000 0.200 162 K C 0.870 177.409 176.600 -0.102 0.000 1.023 162 K CA 0.409 56.684 56.287 -0.019 0.000 1.149 162 K CB 0.151 32.662 32.500 0.018 0.000 0.859 162 K HN 0.556 nan 8.250 nan 0.000 0.514 163 G N 0.922 109.624 108.800 -0.163 0.000 2.176 163 G HA2 -0.212 3.751 3.960 0.006 0.000 0.232 163 G HA3 -0.212 3.751 3.960 0.006 0.000 0.232 163 G C -0.136 174.569 174.900 -0.324 0.000 0.986 163 G CA -0.414 44.536 45.100 -0.250 0.000 0.643 163 G HN 0.189 nan 8.290 nan 0.000 0.522 164 Q N -0.221 119.396 119.800 -0.306 0.000 2.352 164 Q HA 0.496 4.839 4.340 0.006 0.000 0.260 164 Q C 1.097 176.770 176.000 -0.545 0.000 0.976 164 Q CA 0.000 55.556 55.803 -0.413 0.000 0.881 164 Q CB 1.047 29.566 28.738 -0.364 0.000 1.235 164 Q HN 0.355 nan 8.270 nan 0.000 0.419 165 R N 0.630 120.706 120.500 -0.707 0.000 2.513 165 R HA 0.159 4.502 4.340 0.006 0.000 0.245 165 R C -0.077 175.737 176.300 -0.810 0.000 0.908 165 R CA 0.269 55.967 56.100 -0.671 0.000 1.023 165 R CB 0.788 30.650 30.300 -0.730 0.000 1.338 165 R HN 0.573 nan 8.270 nan 0.000 0.575 166 H N -0.469 118.219 119.070 -0.637 0.000 2.572 166 H HA 0.466 5.026 4.556 0.006 0.000 0.359 166 H C -0.821 174.008 175.328 -0.832 0.000 1.134 166 H CA -0.613 55.112 56.048 -0.537 0.000 1.187 166 H CB 1.374 30.884 29.762 -0.421 0.000 1.597 166 H HN -0.199 nan 8.280 nan 0.000 0.524 167 F N 0.862 120.783 119.950 -0.050 0.000 2.557 167 F HA 0.269 4.800 4.527 0.007 0.000 0.316 167 F C 0.232 175.929 175.800 -0.171 0.000 1.141 167 F CA -0.788 57.191 58.000 -0.035 0.000 0.922 167 F CB 2.300 41.298 39.000 -0.002 0.000 1.194 167 F HN 0.200 nan 8.300 nan 0.000 0.443 168 K N 4.858 125.258 120.400 -0.000 0.000 2.240 168 K HA 0.647 4.970 4.320 0.006 0.000 0.271 168 K C -1.216 175.388 176.600 0.007 0.000 1.018 168 K CA -0.329 55.870 56.287 -0.148 0.000 0.874 168 K CB 0.908 33.245 32.500 -0.272 0.000 1.098 168 K HN 0.703 nan 8.250 nan 0.000 0.458 169 I N 4.933 125.493 120.570 -0.017 0.000 2.378 169 I HA 0.213 4.386 4.170 0.006 0.000 0.291 169 I C 0.051 176.158 176.117 -0.017 0.000 0.992 169 I CA -1.016 60.293 61.300 0.014 0.000 1.154 169 I CB 1.541 39.557 38.000 0.028 0.000 1.315 169 I HN 0.338 nan 8.210 nan 0.000 0.448 170 K N 5.960 126.329 120.400 -0.051 0.000 2.350 170 K HA 0.392 4.715 4.320 0.006 0.000 0.279 170 K C -0.212 176.533 176.600 0.242 0.000 1.027 170 K CA -0.101 56.154 56.287 -0.053 0.000 0.969 170 K CB 1.389 33.673 32.500 -0.359 0.000 0.954 170 K HN 0.527 nan 8.250 nan 0.000 0.474 171 V N -2.566 117.475 119.914 0.211 0.000 3.105 171 V HA 0.863 4.987 4.120 0.006 0.000 0.311 171 V C 0.635 176.824 176.094 0.158 0.000 1.287 171 V CA -0.221 62.194 62.300 0.192 0.000 1.066 171 V CB 1.400 33.291 31.823 0.114 0.000 1.105 171 V HN 0.840 nan 8.190 nan 0.000 0.462 172 G N 0.226 109.036 108.800 0.017 0.000 2.134 172 G HA2 -0.202 3.762 3.960 0.006 0.000 0.209 172 G HA3 -0.202 3.762 3.960 0.006 0.000 0.209 172 G C 0.678 175.688 174.900 0.183 0.000 0.993 172 G CA 0.573 45.661 45.100 -0.019 0.000 0.669 172 G HN 0.931 nan 8.290 nan 0.000 0.519 173 R N 0.072 120.520 120.500 -0.086 0.000 2.133 173 R HA -0.111 4.232 4.340 0.006 0.000 0.247 173 R C 2.798 179.101 176.300 0.005 0.000 1.151 173 R CA 1.886 57.796 56.100 -0.316 0.000 0.971 173 R CB -0.394 29.573 30.300 -0.555 0.000 0.866 173 R HN 0.500 nan 8.270 nan 0.000 0.447 174 G N -0.735 108.095 108.800 0.049 0.000 2.679 174 G HA2 -0.098 3.865 3.960 0.006 0.000 0.212 174 G HA3 -0.098 3.865 3.960 0.006 0.000 0.212 174 G C 1.293 176.253 174.900 0.099 0.000 1.137 174 G CA 0.532 45.681 45.100 0.082 0.000 0.787 174 G HN 0.442 nan 8.290 nan 0.000 0.534 175 G N 0.261 109.130 108.800 0.114 0.000 2.404 175 G HA2 -0.080 3.883 3.960 0.006 0.000 0.215 175 G HA3 -0.080 3.883 3.960 0.006 0.000 0.215 175 G C 1.656 176.567 174.900 0.018 0.000 1.174 175 G CA 1.055 46.205 45.100 0.083 0.000 0.780 175 G HN 0.478 nan 8.290 nan 0.000 0.537 176 R N -1.992 118.486 120.500 -0.037 0.000 2.562 176 R HA 0.155 4.499 4.340 0.006 0.000 0.191 176 R C 0.452 176.653 176.300 -0.166 0.000 0.835 176 R CA -0.270 55.726 56.100 -0.174 0.000 1.036 176 R CB 0.170 30.245 30.300 -0.375 0.000 1.437 176 R HN 0.293 nan 8.270 nan 0.000 0.654 180 L N 0.735 122.029 121.223 0.119 0.000 1.989 180 L HA -0.043 4.301 4.340 0.006 0.000 0.211 180 L C 2.139 179.097 176.870 0.146 0.000 1.071 180 L CA 2.185 57.098 54.840 0.122 0.000 0.749 180 L CB -0.917 41.210 42.059 0.114 0.000 0.890 180 L HN 0.690 nan 8.230 nan 0.000 0.431 181 W N 0.638 121.941 121.300 0.005 0.000 2.353 181 W HA -0.235 4.428 4.660 0.005 0.000 0.319 181 W C 2.427 178.943 176.519 -0.006 0.000 1.207 181 W CA 2.114 59.456 57.345 -0.004 0.000 1.291 181 W CB -0.127 29.329 29.460 -0.006 0.000 1.159 181 W HN 0.209 nan 8.180 nan 0.000 0.478 182 E N -0.403 119.948 120.200 0.251 0.000 2.077 182 E HA -0.095 4.258 4.350 0.006 0.000 0.193 182 E C 2.449 179.002 176.600 -0.078 0.000 0.989 182 E CA 1.722 58.160 56.400 0.064 0.000 0.800 182 E CB -1.155 28.662 29.700 0.194 0.000 0.746 182 E HN 0.377 nan 8.360 nan 0.000 0.452 183 G N 0.099 108.884 108.800 -0.026 0.000 2.446 183 G HA2 -0.299 3.665 3.960 0.006 0.000 0.217 183 G HA3 -0.299 3.665 3.960 0.006 0.000 0.217 183 G C 1.660 176.503 174.900 -0.094 0.000 1.168 183 G CA 1.505 46.567 45.100 -0.063 0.000 0.771 183 G HN 0.256 nan 8.290 nan 0.000 0.551 184 T N 0.178 114.676 114.554 -0.094 0.000 2.821 184 T HA -0.039 4.315 4.350 0.006 0.000 0.267 184 T C 2.224 176.797 174.700 -0.212 0.000 1.046 184 T CA 1.401 63.432 62.100 -0.115 0.000 1.139 184 T CB -0.100 68.680 68.868 -0.147 0.000 0.871 184 T HN 0.312 nan 8.240 nan 0.000 0.454 185 K N 0.683 120.872 120.400 -0.353 0.000 2.057 185 K HA -0.128 4.195 4.320 0.006 0.000 0.207 185 K C 2.554 179.021 176.600 -0.221 0.000 1.049 185 K CA 1.202 57.261 56.287 -0.380 0.000 0.931 185 K CB -0.025 32.109 32.500 -0.611 0.000 0.714 185 K HN 0.015 nan 8.250 nan 0.000 0.440 186 R N 1.396 121.786 120.500 -0.184 0.000 2.073 186 R HA -0.140 4.204 4.340 0.006 0.000 0.234 186 R C 1.588 177.815 176.300 -0.121 0.000 1.134 186 R CA 2.205 58.221 56.100 -0.139 0.000 0.952 186 R CB -0.578 29.639 30.300 -0.139 0.000 0.850 186 R HN 0.226 nan 8.270 nan 0.000 0.433 187 D N 0.312 120.644 120.400 -0.113 0.000 2.127 187 D HA -0.224 4.419 4.640 0.006 0.000 0.190 187 D C 1.964 178.241 176.300 -0.038 0.000 1.000 187 D CA 2.136 56.103 54.000 -0.055 0.000 0.839 187 D CB -0.345 40.476 40.800 0.036 0.000 0.955 187 D HN 0.331 nan 8.370 nan 0.000 0.446 188 I N 1.087 121.623 120.570 -0.057 0.000 2.163 188 I HA -0.298 3.876 4.170 0.006 0.000 0.243 188 I C 2.536 178.620 176.117 -0.055 0.000 1.085 188 I CA 1.320 62.588 61.300 -0.054 0.000 1.347 188 I CB -0.285 37.665 38.000 -0.084 0.000 1.044 188 I HN -0.055 nan 8.210 nan 0.000 0.408 189 A N 0.972 123.748 122.820 -0.074 0.000 1.902 189 A HA -0.167 4.156 4.320 0.006 0.000 0.217 189 A C 2.239 179.789 177.584 -0.056 0.000 1.181 189 A CA 1.371 53.368 52.037 -0.066 0.000 0.623 189 A CB -0.579 18.375 19.000 -0.076 0.000 0.818 189 A HN 0.294 nan 8.150 nan 0.000 0.443 190 I N 0.027 120.563 120.570 -0.056 0.000 2.127 190 I HA -0.193 3.980 4.170 0.006 0.000 0.241 190 I C 2.573 178.667 176.117 -0.039 0.000 1.075 190 I CA 1.240 62.512 61.300 -0.046 0.000 1.334 190 I CB -1.464 36.511 38.000 -0.041 0.000 1.040 190 I HN 0.150 nan 8.210 nan 0.000 0.405 191 V N 0.967 120.866 119.914 -0.025 0.000 2.295 191 V HA -0.253 3.870 4.120 0.006 0.000 0.246 191 V C 2.691 178.770 176.094 -0.026 0.000 1.049 191 V CA 1.652 63.942 62.300 -0.016 0.000 1.024 191 V CB -0.757 31.070 31.823 0.007 0.000 0.648 191 V HN 0.369 nan 8.190 nan 0.000 0.447 192 R N 0.154 120.637 120.500 -0.028 0.000 2.091 192 R HA -0.124 4.220 4.340 0.006 0.000 0.238 192 R C 2.490 178.764 176.300 -0.043 0.000 1.136 192 R CA 1.536 57.618 56.100 -0.030 0.000 0.959 192 R CB -0.870 29.412 30.300 -0.030 0.000 0.856 192 R HN 0.605 nan 8.270 nan 0.000 0.437 193 G N 1.151 109.919 108.800 -0.053 0.000 2.418 193 G HA2 -0.221 3.742 3.960 0.006 0.000 0.217 193 G HA3 -0.221 3.742 3.960 0.006 0.000 0.217 193 G C 1.459 176.303 174.900 -0.093 0.000 1.158 193 G CA 0.544 45.605 45.100 -0.066 0.000 0.771 193 G HN 0.165 nan 8.290 nan 0.000 0.545 194 I N 1.578 122.085 120.570 -0.106 0.000 2.252 194 I HA -0.171 4.002 4.170 0.006 0.000 0.245 194 I C 3.171 179.192 176.117 -0.160 0.000 1.102 194 I CA 1.345 62.538 61.300 -0.178 0.000 1.385 194 I CB -0.193 37.689 38.000 -0.195 0.000 1.064 194 I HN 0.347 nan 8.210 nan 0.000 0.414 195 S N 0.519 116.171 115.700 -0.080 0.000 2.402 195 S HA -0.278 4.195 4.470 0.006 0.000 0.233 195 S C 1.903 176.479 174.600 -0.041 0.000 1.030 195 S CA 1.751 59.932 58.200 -0.033 0.000 1.003 195 S CB -0.346 62.851 63.200 -0.006 0.000 0.813 195 S HN 0.413 nan 8.310 nan 0.000 0.477 196 E N 0.633 120.796 120.200 -0.061 0.000 2.072 196 E HA -0.018 4.336 4.350 0.006 0.000 0.191 196 E C 1.997 178.541 176.600 -0.093 0.000 0.985 196 E CA 1.198 57.560 56.400 -0.063 0.000 0.801 196 E CB -0.451 29.211 29.700 -0.063 0.000 0.750 196 E HN 0.394 nan 8.360 nan 0.000 0.452 197 V N 0.212 120.043 119.914 -0.138 0.000 2.427 197 V HA -0.204 3.920 4.120 0.006 0.000 0.248 197 V C 2.100 178.070 176.094 -0.207 0.000 1.051 197 V CA 1.678 63.858 62.300 -0.201 0.000 1.048 197 V CB -0.458 31.220 31.823 -0.242 0.000 0.666 197 V HN 0.416 nan 8.190 nan 0.000 0.456 198 A N -1.029 121.716 122.820 -0.126 0.000 1.968 198 A HA 0.374 4.697 4.320 0.006 0.000 0.217 198 A C 1.428 179.091 177.584 0.131 0.000 1.169 198 A CA 1.359 53.444 52.037 0.080 0.000 0.638 198 A CB -0.656 18.442 19.000 0.162 0.000 0.812 198 A HN 1.264 nan 8.150 nan 0.000 0.446 199 G N -1.710 107.116 108.800 0.044 0.000 2.746 199 G HA2 -0.085 3.879 3.960 0.006 0.000 0.685 199 G HA3 -0.085 3.879 3.960 0.006 0.000 0.685 199 G C -1.206 173.738 174.900 0.073 0.000 1.350 199 G CA -0.220 44.912 45.100 0.054 0.000 0.837 199 G HN 0.190 nan 8.290 nan 0.000 0.564 200 P HA -0.010 nan 4.420 nan 0.000 0.218 200 P C 1.789 179.140 177.300 0.084 0.000 1.149 200 P CA 2.395 65.532 63.100 0.061 0.000 0.817 200 P CB -0.078 31.650 31.700 0.047 0.000 0.785 201 A N 0.059 122.937 122.820 0.098 0.000 2.169 201 A HA 0.262 4.585 4.320 0.006 0.000 0.212 201 A C 1.558 179.246 177.584 0.174 0.000 1.153 201 A CA 0.505 52.613 52.037 0.118 0.000 0.756 201 A CB -1.154 17.907 19.000 0.102 0.000 0.813 201 A HN 0.291 nan 8.150 nan 0.000 0.471 202 G N 0.691 109.598 108.800 0.178 0.000 2.354 202 G HA2 0.400 4.363 3.960 0.006 0.000 0.266 202 G HA3 0.400 4.363 3.960 0.006 0.000 0.266 202 G C -0.194 174.863 174.900 0.262 0.000 1.242 202 G CA -0.431 44.814 45.100 0.241 0.000 0.923 202 G HN 0.421 nan 8.290 nan 0.000 0.476 203 K N 1.826 122.455 120.400 0.381 0.000 2.218 203 K HA 0.341 4.664 4.320 0.006 0.000 0.276 203 K C -0.002 176.609 176.600 0.020 0.000 1.022 203 K CA -0.395 55.932 56.287 0.067 0.000 0.946 203 K CB 1.194 33.508 32.500 -0.311 0.000 1.000 203 K HN 0.243 nan 8.250 nan 0.000 0.468 207 D N 4.421 124.824 120.400 0.005 0.000 2.549 207 D HA 0.688 5.332 4.640 0.006 0.000 0.251 207 D C 0.238 176.474 176.300 -0.106 0.000 1.153 207 D CA -0.197 53.789 54.000 -0.023 0.000 0.861 207 D CB 2.414 43.194 40.800 -0.033 0.000 1.207 207 D HN 0.778 nan 8.370 nan 0.000 0.543 208 A N 3.677 126.398 122.820 -0.165 0.000 2.275 208 A HA 0.126 4.449 4.320 0.006 0.000 0.212 208 A C 0.845 178.296 177.584 -0.221 0.000 1.201 208 A CA -0.068 51.775 52.037 -0.325 0.000 0.843 208 A CB -0.719 17.866 19.000 -0.691 0.000 0.873 208 A HN 0.781 nan 8.150 nan 0.000 0.492 209 N N 0.810 119.424 118.700 -0.143 0.000 2.708 209 N HA -0.242 4.501 4.740 0.006 0.000 0.251 209 N C -0.083 175.395 175.510 -0.054 0.000 1.017 209 N CA 0.756 53.752 53.050 -0.090 0.000 0.742 209 N CB -0.959 37.465 38.487 -0.105 0.000 0.943 209 N HN 0.557 nan 8.380 nan 0.000 0.539 210 N N -3.831 114.838 118.700 -0.052 0.000 2.878 210 N HA -0.251 4.493 4.740 0.006 0.000 0.247 210 N C 0.841 176.376 175.510 0.042 0.000 1.021 210 N CA 1.125 54.191 53.050 0.026 0.000 0.873 210 N CB -1.423 37.115 38.487 0.084 0.000 1.128 210 N HN 0.648 nan 8.380 nan 0.000 0.571 211 A N -1.248 121.541 122.820 -0.053 0.000 2.167 211 A HA 0.080 4.403 4.320 0.006 0.000 0.214 211 A C 0.608 178.274 177.584 0.136 0.000 1.151 211 A CA 0.766 52.798 52.037 -0.008 0.000 0.735 211 A CB -0.013 18.953 19.000 -0.057 0.000 0.802 211 A HN 0.279 nan 8.150 nan 0.000 0.467 212 Y N 0.283 120.658 120.300 0.126 0.000 2.496 212 Y HA 0.456 5.009 4.550 0.005 0.000 0.325 212 Y C 0.649 176.661 175.900 0.187 0.000 1.271 212 Y CA -1.854 56.330 58.100 0.141 0.000 1.368 212 Y CB 0.369 38.919 38.460 0.150 0.000 1.415 212 Y HN 0.466 nan 8.280 nan 0.000 0.527 213 N N -0.941 117.941 118.700 0.303 0.000 2.890 213 N HA 0.215 4.959 4.740 0.006 0.000 0.317 213 N C 0.193 175.732 175.510 0.049 0.000 1.355 213 N CA -0.678 52.422 53.050 0.083 0.000 0.803 213 N CB 0.191 38.651 38.487 -0.045 0.000 1.465 213 N HN 0.449 nan 8.380 nan 0.000 0.591 214 L N 0.174 121.229 121.223 -0.280 0.000 2.017 214 L HA 0.015 4.358 4.340 0.006 0.000 0.208 214 L C 1.334 178.105 176.870 -0.166 0.000 1.073 214 L CA 1.872 56.594 54.840 -0.196 0.000 0.745 214 L CB -1.244 40.596 42.059 -0.366 0.000 0.894 214 L HN 0.575 nan 8.230 nan 0.000 0.432 215 N N -0.560 118.032 118.700 -0.180 0.000 2.223 215 N HA -0.145 4.598 4.740 0.006 0.000 0.185 215 N C 1.936 177.332 175.510 -0.190 0.000 1.016 215 N CA 1.271 54.210 53.050 -0.185 0.000 0.863 215 N CB -0.262 38.146 38.487 -0.132 0.000 0.983 215 N HN 0.383 nan 8.380 nan 0.000 0.429 216 L N 0.536 121.653 121.223 -0.176 0.000 2.093 216 L HA -0.124 4.220 4.340 0.006 0.000 0.208 216 L C 1.923 178.515 176.870 -0.464 0.000 1.085 216 L CA 1.088 55.747 54.840 -0.301 0.000 0.755 216 L CB -0.600 41.278 42.059 -0.302 0.000 0.904 216 L HN 0.183 nan 8.230 nan 0.000 0.435 217 T N -0.658 113.715 114.554 -0.302 0.000 2.746 217 T HA -0.206 4.147 4.350 0.006 0.000 0.267 217 T C 1.900 176.449 174.700 -0.251 0.000 1.039 217 T CA 1.221 63.202 62.100 -0.199 0.000 1.142 217 T CB -0.060 68.881 68.868 0.121 0.000 0.866 217 T HN 0.248 nan 8.240 nan 0.000 0.444 218 K N 0.765 120.929 120.400 -0.393 0.000 2.057 218 K HA -0.085 4.238 4.320 0.006 0.000 0.207 218 K C 2.462 178.908 176.600 -0.257 0.000 1.049 218 K CA 1.151 57.031 56.287 -0.679 0.000 0.931 218 K CB -0.084 31.805 32.500 -1.019 0.000 0.714 218 K HN 0.435 nan 8.250 nan 0.000 0.440 219 E N 0.622 120.702 120.200 -0.199 0.000 2.077 219 E HA -0.184 4.169 4.350 0.006 0.000 0.193 219 E C 1.842 178.390 176.600 -0.087 0.000 0.989 219 E CA 1.212 57.550 56.400 -0.104 0.000 0.800 219 E CB 0.188 29.810 29.700 -0.130 0.000 0.746 219 E HN 0.034 nan 8.360 nan 0.000 0.452 220 V N 1.226 121.044 119.914 -0.161 0.000 2.358 220 V HA -0.242 3.882 4.120 0.006 0.000 0.246 220 V C 2.451 178.547 176.094 0.004 0.000 1.047 220 V CA 1.373 63.607 62.300 -0.109 0.000 1.035 220 V CB -0.417 31.300 31.823 -0.177 0.000 0.658 220 V HN 0.320 nan 8.190 nan 0.000 0.452 221 L N 0.278 121.529 121.223 0.047 0.000 2.046 221 L HA -0.171 4.172 4.340 0.006 0.000 0.208 221 L C 2.746 179.742 176.870 0.210 0.000 1.077 221 L CA 1.656 56.595 54.840 0.164 0.000 0.747 221 L CB -0.857 41.366 42.059 0.274 0.000 0.896 221 L HN 0.359 nan 8.230 nan 0.000 0.432 222 A N 0.051 123.034 122.820 0.271 0.000 1.933 222 A HA -0.152 4.172 4.320 0.006 0.000 0.218 222 A C 2.473 180.115 177.584 0.097 0.000 1.175 222 A CA 1.689 53.856 52.037 0.218 0.000 0.628 222 A CB -0.650 18.506 19.000 0.260 0.000 0.814 222 A HN 0.408 nan 8.150 nan 0.000 0.444 223 A N -0.949 121.907 122.820 0.060 0.000 2.119 223 A HA 0.218 4.541 4.320 0.006 0.000 0.217 223 A C 1.641 179.237 177.584 0.021 0.000 1.153 223 A CA 1.038 53.087 52.037 0.020 0.000 0.692 223 A CB -0.327 18.664 19.000 -0.015 0.000 0.799 223 A HN 0.452 nan 8.150 nan 0.000 0.458 224 L N -0.760 120.487 121.223 0.040 0.000 2.910 224 L HA 0.141 4.484 4.340 0.006 0.000 0.252 224 L C 1.629 178.524 176.870 0.043 0.000 1.195 224 L CA -0.080 54.782 54.840 0.037 0.000 1.003 224 L CB 0.305 42.391 42.059 0.045 0.000 1.328 224 L HN 0.148 nan 8.230 nan 0.000 0.540 225 S N 0.300 116.025 115.700 0.042 0.000 2.440 225 S HA -0.152 4.321 4.470 0.006 0.000 0.238 225 S C 1.106 175.718 174.600 0.019 0.000 1.010 225 S CA 1.335 59.553 58.200 0.029 0.000 0.972 225 S CB -0.104 63.104 63.200 0.014 0.000 0.774 225 S HN 0.487 nan 8.310 nan 0.000 0.501 226 D N 0.441 120.852 120.400 0.018 0.000 2.339 226 D HA 0.146 4.789 4.640 0.006 0.000 0.217 226 D C 0.148 176.460 176.300 0.021 0.000 1.050 226 D CA 0.152 54.161 54.000 0.015 0.000 0.856 226 D CB 0.173 40.979 40.800 0.009 0.000 0.922 226 D HN 0.178 nan 8.370 nan 0.000 0.518 227 V N 1.741 121.671 119.914 0.026 0.000 2.567 227 V HA 0.084 4.208 4.120 0.006 0.000 0.289 227 V C 0.785 176.905 176.094 0.044 0.000 1.049 227 V CA -0.808 61.511 62.300 0.031 0.000 0.969 227 V CB 1.446 33.286 31.823 0.028 0.000 0.995 227 V HN -0.065 nan 8.190 nan 0.000 0.471 228 N N 3.557 122.289 118.700 0.053 0.000 3.027 228 N HA 0.033 4.776 4.740 0.006 0.000 0.309 228 N C -0.550 175.007 175.510 0.078 0.000 1.222 228 N CA -0.117 52.976 53.050 0.071 0.000 1.187 228 N CB -0.545 37.992 38.487 0.083 0.000 1.458 228 N HN 0.531 nan 8.380 nan 0.000 0.535 229 L N 2.746 124.011 121.223 0.069 0.000 2.407 229 L HA 0.125 4.468 4.340 0.006 0.000 0.282 229 L C 0.721 177.645 176.870 0.090 0.000 1.110 229 L CA 0.060 54.938 54.840 0.063 0.000 0.863 229 L CB 0.048 42.143 42.059 0.061 0.000 1.207 229 L HN 0.390 nan 8.230 nan 0.000 0.454 230 Y N 5.789 126.047 120.300 -0.070 0.000 2.231 230 Y HA 0.077 4.630 4.550 0.005 0.000 0.294 230 Y C -0.024 175.923 175.900 0.078 0.000 1.120 230 Y CA 0.947 59.018 58.100 -0.048 0.000 1.141 230 Y CB 0.304 38.664 38.460 -0.167 0.000 1.022 230 Y HN 0.612 nan 8.280 nan 0.000 0.523 231 W N 0.210 121.500 121.300 -0.017 0.000 3.118 231 W HA 0.519 5.183 4.660 0.006 0.000 0.328 231 W C -2.625 173.856 176.519 -0.064 0.000 1.239 231 W CA -2.454 54.828 57.345 -0.106 0.000 1.176 231 W CB 0.199 29.586 29.460 -0.122 0.000 1.433 231 W HN -0.125 nan 8.180 nan 0.000 0.562 232 L N 2.995 124.409 121.223 0.318 0.000 2.287 232 L HA 0.581 4.924 4.340 0.006 0.000 0.287 232 L C -0.448 176.480 176.870 0.097 0.000 1.022 232 L CA -0.528 54.433 54.840 0.202 0.000 0.814 232 L CB 1.323 43.442 42.059 0.100 0.000 1.217 232 L HN 0.635 nan 8.230 nan 0.000 0.420 233 E N 4.591 124.862 120.200 0.119 0.000 2.176 233 E HA 0.280 4.633 4.350 0.006 0.000 0.267 233 E C -0.806 175.767 176.600 -0.046 0.000 0.893 233 E CA -0.383 56.004 56.400 -0.021 0.000 0.761 233 E CB 0.833 30.591 29.700 0.095 0.000 1.133 233 E HN 0.708 nan 8.360 nan 0.000 0.409 234 E N 2.512 122.663 120.200 -0.080 0.000 2.183 234 E HA -0.316 4.037 4.350 0.006 0.000 0.196 234 E C 0.596 177.109 176.600 -0.146 0.000 1.364 234 E CA 0.294 56.644 56.400 -0.084 0.000 0.700 234 E CB -1.258 28.416 29.700 -0.044 0.000 1.106 234 E HN 0.683 nan 8.360 nan 0.000 0.347 235 A N 0.577 123.246 122.820 -0.252 0.000 1.908 235 A HA 0.007 4.330 4.320 0.006 0.000 0.218 235 A C 0.782 178.253 177.584 -0.187 0.000 1.181 235 A CA 1.935 53.815 52.037 -0.262 0.000 0.627 235 A CB -0.298 18.447 19.000 -0.425 0.000 0.818 235 A HN 0.506 nan 8.150 nan 0.000 0.445 236 F N -6.045 113.933 119.950 0.047 0.000 2.741 236 F HA 0.553 5.084 4.527 0.006 0.000 0.311 236 F C -0.346 175.449 175.800 -0.010 0.000 1.149 236 F CA -1.479 56.528 58.000 0.011 0.000 0.930 236 F CB 0.326 39.310 39.000 -0.027 0.000 1.312 236 F HN 0.078 nan 8.300 nan 0.000 0.450 237 H N 2.455 121.650 119.070 0.209 0.000 3.064 237 H HA 0.115 4.674 4.556 0.005 0.000 0.329 237 H C 0.009 175.431 175.328 0.157 0.000 1.020 237 H CA 0.171 56.300 56.048 0.135 0.000 1.402 237 H CB 0.784 30.610 29.762 0.105 0.000 1.379 237 H HN 0.626 nan 8.280 nan 0.000 0.594 238 E N 3.882 123.802 120.200 -0.466 0.000 2.502 238 E HA -0.015 4.338 4.350 0.006 0.000 0.261 238 E C -0.622 175.930 176.600 -0.080 0.000 0.974 238 E CA 0.173 56.485 56.400 -0.147 0.000 0.936 238 E CB 0.665 30.499 29.700 0.223 0.000 0.926 238 E HN 0.650 nan 8.360 nan 0.000 0.459 239 D N 2.187 122.404 120.400 -0.304 0.000 2.764 239 D HA 0.020 4.663 4.640 0.006 0.000 0.227 239 D C 0.315 176.201 176.300 -0.689 0.000 1.347 239 D CA -0.466 53.261 54.000 -0.457 0.000 0.953 239 D CB 1.374 42.004 40.800 -0.284 0.000 1.476 239 D HN 0.625 nan 8.370 nan 0.000 0.585 240 E N 2.574 122.005 120.200 -1.282 0.000 2.085 240 E HA -0.206 4.147 4.350 0.006 0.000 0.194 240 E C 1.588 177.933 176.600 -0.425 0.000 0.994 240 E CA 1.398 57.179 56.400 -1.032 0.000 0.801 240 E CB 0.244 29.045 29.700 -1.498 0.000 0.743 240 E HN 0.539 nan 8.360 nan 0.000 0.453 241 A N 0.971 123.583 122.820 -0.346 0.000 1.902 241 A HA -0.147 4.176 4.320 0.006 0.000 0.217 241 A C 2.198 179.694 177.584 -0.147 0.000 1.181 241 A CA 1.120 53.041 52.037 -0.193 0.000 0.623 241 A CB -0.603 18.300 19.000 -0.161 0.000 0.818 241 A HN 0.276 nan 8.150 nan 0.000 0.443 242 L N -2.247 118.852 121.223 -0.207 0.000 2.093 242 L HA -0.157 4.186 4.340 0.006 0.000 0.208 242 L C 2.516 179.415 176.870 0.049 0.000 1.085 242 L CA 1.119 55.840 54.840 -0.198 0.000 0.755 242 L CB -0.617 41.138 42.059 -0.507 0.000 0.904 242 L HN 0.379 nan 8.230 nan 0.000 0.435 243 Y N 0.325 120.648 120.300 0.039 0.000 2.373 243 Y HA -0.176 4.377 4.550 0.005 0.000 0.293 243 Y C 2.618 178.527 175.900 0.015 0.000 1.129 243 Y CA 0.718 58.857 58.100 0.065 0.000 1.226 243 Y CB -0.403 38.063 38.460 0.011 0.000 1.000 243 Y HN 0.280 nan 8.280 nan 0.000 0.549 244 E N 0.030 120.304 120.200 0.123 0.000 2.031 244 E HA -0.235 4.118 4.350 0.006 0.000 0.193 244 E C 2.023 178.672 176.600 0.083 0.000 0.994 244 E CA 1.331 57.770 56.400 0.064 0.000 0.800 244 E CB -0.163 29.539 29.700 0.004 0.000 0.752 244 E HN 0.336 nan 8.360 nan 0.000 0.447 245 D N 0.418 120.858 120.400 0.065 0.000 2.104 245 D HA -0.195 4.448 4.640 0.006 0.000 0.194 245 D C 2.201 178.588 176.300 0.144 0.000 0.994 245 D CA 0.906 54.951 54.000 0.076 0.000 0.830 245 D CB -0.143 40.664 40.800 0.013 0.000 0.959 245 D HN 0.222 nan 8.370 nan 0.000 0.452 246 L N 1.350 122.672 121.223 0.165 0.000 2.012 246 L HA -0.153 4.190 4.340 0.006 0.000 0.210 246 L C 2.264 179.292 176.870 0.263 0.000 1.073 246 L CA 1.753 56.722 54.840 0.216 0.000 0.748 246 L CB -0.623 41.611 42.059 0.291 0.000 0.891 246 L HN -0.117 nan 8.230 nan 0.000 0.431 247 K N -0.306 120.206 120.400 0.188 0.000 2.057 247 K HA -0.219 4.104 4.320 0.006 0.000 0.207 247 K C 2.076 178.759 176.600 0.138 0.000 1.049 247 K CA 1.589 57.957 56.287 0.135 0.000 0.931 247 K CB -0.239 32.305 32.500 0.073 0.000 0.714 247 K HN 0.561 nan 8.250 nan 0.000 0.440 248 E N -0.396 119.890 120.200 0.142 0.000 2.077 248 E HA -0.211 4.143 4.350 0.006 0.000 0.193 248 E C 1.919 178.615 176.600 0.159 0.000 0.989 248 E CA 1.084 57.556 56.400 0.121 0.000 0.800 248 E CB -0.191 29.572 29.700 0.106 0.000 0.746 248 E HN 0.370 nan 8.360 nan 0.000 0.452 249 W N 1.207 122.521 121.300 0.023 0.000 2.358 249 W HA -0.179 4.484 4.660 0.005 0.000 0.303 249 W C 1.897 178.428 176.519 0.019 0.000 1.208 249 W CA 1.497 58.855 57.345 0.022 0.000 1.274 249 W CB -0.263 29.215 29.460 0.030 0.000 1.138 249 W HN 0.058 nan 8.180 nan 0.000 0.515 250 L N 0.198 121.589 121.223 0.281 0.000 2.046 250 L HA -0.104 4.240 4.340 0.006 0.000 0.208 250 L C 2.748 179.586 176.870 -0.054 0.000 1.077 250 L CA 1.522 56.415 54.840 0.089 0.000 0.747 250 L CB -1.538 40.637 42.059 0.193 0.000 0.896 250 L HN 0.211 nan 8.230 nan 0.000 0.432 251 G N -1.002 107.794 108.800 -0.007 0.000 2.446 251 G HA2 -0.248 3.716 3.960 0.006 0.000 0.217 251 G HA3 -0.248 3.716 3.960 0.006 0.000 0.217 251 G C 1.467 176.323 174.900 -0.072 0.000 1.168 251 G CA 0.262 45.345 45.100 -0.028 0.000 0.771 251 G HN 0.314 nan 8.290 nan 0.000 0.551 252 Q N 0.020 119.760 119.800 -0.099 0.000 2.226 252 Q HA -0.041 4.302 4.340 0.006 0.000 0.204 252 Q C 2.471 178.360 176.000 -0.185 0.000 0.975 252 Q CA 0.862 56.588 55.803 -0.128 0.000 0.866 252 Q CB -0.084 28.572 28.738 -0.137 0.000 0.915 252 Q HN 0.475 nan 8.270 nan 0.000 0.440 253 R N -0.927 119.413 120.500 -0.268 0.000 2.312 253 R HA 0.121 4.464 4.340 0.006 0.000 0.205 253 R C 1.058 177.253 176.300 -0.174 0.000 0.904 253 R CA 0.493 56.420 56.100 -0.288 0.000 1.052 253 R CB 0.437 30.438 30.300 -0.498 0.000 1.014 253 R HN 0.308 nan 8.270 nan 0.000 0.503 254 G N 1.878 110.603 108.800 -0.125 0.000 2.179 254 G HA2 -0.360 3.604 3.960 0.006 0.000 0.257 254 G HA3 -0.360 3.604 3.960 0.006 0.000 0.257 254 G C -0.109 174.755 174.900 -0.062 0.000 1.010 254 G CA 0.317 45.372 45.100 -0.075 0.000 0.736 254 G HN 0.425 nan 8.290 nan 0.000 0.513 255 Q N -0.018 119.737 119.800 -0.075 0.000 2.349 255 Q HA 0.406 4.749 4.340 0.006 0.000 0.254 255 Q C 0.043 176.042 176.000 -0.002 0.000 0.980 255 Q CA -0.480 55.302 55.803 -0.035 0.000 0.924 255 Q CB 0.048 28.762 28.738 -0.040 0.000 1.209 255 Q HN 0.499 nan 8.270 nan 0.000 0.445 256 N N 3.312 122.013 118.700 0.002 0.000 2.868 256 N HA 0.215 4.958 4.740 0.006 0.000 0.252 256 N C -1.552 173.951 175.510 -0.012 0.000 1.130 256 N CA -0.252 52.796 53.050 -0.004 0.000 1.026 256 N CB 1.100 39.586 38.487 -0.002 0.000 1.335 256 N HN 0.189 nan 8.380 nan 0.000 0.516 257 V N 2.627 122.538 119.914 -0.005 0.000 2.487 257 V HA 0.324 4.447 4.120 0.006 0.000 0.298 257 V C 0.199 176.271 176.094 -0.036 0.000 1.028 257 V CA -0.868 61.428 62.300 -0.008 0.000 0.860 257 V CB 1.666 33.524 31.823 0.057 0.000 0.991 257 V HN 0.449 nan 8.190 nan 0.000 0.427 258 L N 4.856 126.025 121.223 -0.091 0.000 2.464 258 L HA 0.408 4.752 4.340 0.006 0.000 0.264 258 L C -0.342 176.480 176.870 -0.079 0.000 1.199 258 L CA -0.330 54.450 54.840 -0.100 0.000 0.818 258 L CB 0.539 42.512 42.059 -0.144 0.000 1.102 258 L HN 0.375 nan 8.230 nan 0.000 0.473 259 I N 1.852 122.311 120.570 -0.185 0.000 2.354 259 I HA 0.457 4.630 4.170 0.006 0.000 0.292 259 I C 0.231 176.107 176.117 -0.402 0.000 0.989 259 I CA -0.290 60.823 61.300 -0.311 0.000 1.188 259 I CB 1.114 38.814 38.000 -0.500 0.000 1.342 259 I HN 0.571 nan 8.210 nan 0.000 0.457 260 A N 5.640 128.181 122.820 -0.466 0.000 2.342 260 A HA 0.804 5.127 4.320 0.006 0.000 0.323 260 A C -0.716 176.630 177.584 -0.396 0.000 1.125 260 A CA -0.354 51.320 52.037 -0.605 0.000 0.785 260 A CB 1.775 20.025 19.000 -1.250 0.000 1.221 260 A HN 0.693 nan 8.150 nan 0.000 0.463 261 D N -0.468 119.739 120.400 -0.321 0.000 2.692 261 D HA 0.567 5.211 4.640 0.006 0.000 0.290 261 D C 0.418 176.566 176.300 -0.255 0.000 1.281 261 D CA 0.913 54.794 54.000 -0.199 0.000 0.804 261 D CB 1.846 42.603 40.800 -0.071 0.000 1.331 261 D HN 1.357 nan 8.370 nan 0.000 0.432 262 G N 0.597 109.248 108.800 -0.248 0.000 2.367 262 G HA2 -0.138 3.826 3.960 0.006 0.000 0.181 262 G HA3 -0.138 3.826 3.960 0.006 0.000 0.181 262 G C 0.251 174.932 174.900 -0.364 0.000 1.000 262 G CA 0.487 45.295 45.100 -0.486 0.000 0.693 262 G HN 0.654 nan 8.290 nan 0.000 0.480 263 E N 0.754 120.857 120.200 -0.163 0.000 2.391 263 E HA 0.496 4.849 4.350 0.006 0.000 0.255 263 E C 1.310 177.904 176.600 -0.011 0.000 1.187 263 E CA 0.190 56.532 56.400 -0.096 0.000 0.941 263 E CB 0.706 30.283 29.700 -0.205 0.000 1.010 263 E HN 1.665 nan 8.360 nan 0.000 0.458 264 G N 0.560 109.379 108.800 0.032 0.000 2.566 264 G HA2 -0.302 3.661 3.960 0.006 0.000 0.280 264 G HA3 -0.302 3.661 3.960 0.006 0.000 0.280 264 G C -0.341 174.671 174.900 0.187 0.000 1.225 264 G CA 0.102 45.259 45.100 0.096 0.000 0.966 264 G HN 0.478 nan 8.290 nan 0.000 0.560 265 L N 2.173 123.480 121.223 0.141 0.000 2.384 265 L HA 0.622 4.966 4.340 0.006 0.000 0.258 265 L C 1.533 178.521 176.870 0.196 0.000 1.266 265 L CA 0.475 55.410 54.840 0.158 0.000 1.162 265 L CB -0.524 41.582 42.059 0.078 0.000 1.375 265 L HN 1.037 nan 8.230 nan 0.000 0.420 266 A N 1.454 124.394 122.820 0.200 0.000 2.386 266 A HA 0.380 4.704 4.320 0.006 0.000 0.248 266 A C 0.766 178.431 177.584 0.135 0.000 1.082 266 A CA -0.179 51.959 52.037 0.169 0.000 0.789 266 A CB 0.266 19.340 19.000 0.122 0.000 1.025 266 A HN 0.550 nan 8.150 nan 0.000 0.490 267 S N 2.010 117.754 115.700 0.073 0.000 2.558 267 S HA 0.139 4.613 4.470 0.006 0.000 0.293 267 S C -0.903 173.583 174.600 -0.191 0.000 1.292 267 S CA -0.390 57.761 58.200 -0.081 0.000 1.063 267 S CB 0.346 63.388 63.200 -0.263 0.000 0.831 267 S HN 0.543 nan 8.310 nan 0.000 0.499 268 P HA -0.028 nan 4.420 nan 0.000 0.230 268 P C 0.171 177.390 177.300 -0.134 0.000 1.158 268 P CA 0.941 63.934 63.100 -0.179 0.000 0.769 268 P CB -0.061 31.529 31.700 -0.184 0.000 0.807 269 H N -1.426 117.334 119.070 -0.517 0.000 2.586 269 H HA 0.169 4.728 4.556 0.006 0.000 0.273 269 H C 1.678 176.351 175.328 -1.091 0.000 0.997 269 H CA -0.658 54.915 56.048 -0.792 0.000 1.177 269 H CB -0.458 28.757 29.762 -0.911 0.000 1.471 269 H HN 0.015 nan 8.280 nan 0.000 0.538 270 L N 0.728 121.560 121.223 -0.652 0.000 2.043 270 L HA -0.157 4.187 4.340 0.006 0.000 0.212 270 L C 1.721 178.526 176.870 -0.108 0.000 1.075 270 L CA 1.494 56.128 54.840 -0.343 0.000 0.752 270 L CB -0.440 41.562 42.059 -0.096 0.000 0.891 270 L HN 0.135 nan 8.230 nan 0.000 0.432 271 I N -0.566 119.949 120.570 -0.092 0.000 2.252 271 I HA -0.255 3.918 4.170 0.006 0.000 0.245 271 I C 2.489 178.556 176.117 -0.084 0.000 1.102 271 I CA 1.349 62.617 61.300 -0.053 0.000 1.385 271 I CB -1.154 36.804 38.000 -0.069 0.000 1.064 271 I HN 0.483 nan 8.210 nan 0.000 0.414 272 E N 0.347 120.471 120.200 -0.127 0.000 2.070 272 E HA -0.256 4.097 4.350 0.006 0.000 0.197 272 E C 2.245 178.914 176.600 0.116 0.000 1.004 272 E CA 1.663 58.023 56.400 -0.067 0.000 0.805 272 E CB -0.045 29.577 29.700 -0.130 0.000 0.744 272 E HN 0.402 nan 8.360 nan 0.000 0.451 273 W N 0.181 121.493 121.300 0.021 0.000 2.358 273 W HA -0.023 4.640 4.660 0.005 0.000 0.303 273 W C 2.463 178.986 176.519 0.007 0.000 1.208 273 W CA 0.884 58.251 57.345 0.037 0.000 1.274 273 W CB -1.294 28.216 29.460 0.083 0.000 1.138 273 W HN 0.202 nan 8.180 nan 0.000 0.515 274 A N 0.647 123.595 122.820 0.214 0.000 1.883 274 A HA -0.255 4.068 4.320 0.006 0.000 0.217 274 A C 2.043 179.652 177.584 0.042 0.000 1.186 274 A CA 3.297 55.384 52.037 0.083 0.000 0.624 274 A CB -1.485 17.534 19.000 0.032 0.000 0.822 274 A HN 0.337 nan 8.150 nan 0.000 0.444 275 T N -2.361 112.189 114.554 -0.006 0.000 2.929 275 T HA -0.121 4.232 4.350 0.006 0.000 0.271 275 T C 1.611 176.347 174.700 0.060 0.000 1.085 275 T CA 1.347 63.430 62.100 -0.029 0.000 1.125 275 T CB -0.380 68.370 68.868 -0.198 0.000 0.874 275 T HN 0.521 nan 8.240 nan 0.000 0.494 276 R N 0.731 121.281 120.500 0.082 0.000 2.310 276 R HA 0.310 4.654 4.340 0.006 0.000 0.202 276 R C 1.683 178.024 176.300 0.068 0.000 0.933 276 R CA 0.408 56.559 56.100 0.085 0.000 1.054 276 R CB 0.009 30.373 30.300 0.107 0.000 0.985 276 R HN 0.615 nan 8.270 nan 0.000 0.489 277 G N 1.364 110.200 108.800 0.060 0.000 2.141 277 G HA2 -0.291 3.673 3.960 0.006 0.000 0.242 277 G HA3 -0.291 3.673 3.960 0.006 0.000 0.242 277 G C 0.780 175.692 174.900 0.020 0.000 0.982 277 G CA 0.147 45.269 45.100 0.036 0.000 0.662 277 G HN 0.252 nan 8.290 nan 0.000 0.527 278 R N -0.873 119.649 120.500 0.036 0.000 2.173 278 R HA 0.483 4.827 4.340 0.006 0.000 0.208 278 R C 0.937 177.165 176.300 -0.119 0.000 1.035 278 R CA 1.093 57.201 56.100 0.014 0.000 1.004 278 R CB 0.460 30.805 30.300 0.076 0.000 0.917 278 R HN 0.441 nan 8.270 nan 0.000 0.462 279 V N 0.499 120.354 119.914 -0.099 0.000 2.789 279 V HA 0.209 4.332 4.120 0.006 0.000 0.311 279 V C -0.390 175.624 176.094 -0.135 0.000 1.073 279 V CA -0.693 61.476 62.300 -0.219 0.000 0.921 279 V CB 2.423 34.155 31.823 -0.152 0.000 1.009 279 V HN 0.058 nan 8.190 nan 0.000 0.426 280 D N 1.568 121.862 120.400 -0.177 0.000 2.394 280 D HA 0.143 4.787 4.640 0.006 0.000 0.226 280 D C 0.116 176.345 176.300 -0.118 0.000 0.990 280 D CA 0.970 54.898 54.000 -0.120 0.000 0.902 280 D CB 1.404 42.130 40.800 -0.124 0.000 1.038 280 D HN 0.308 nan 8.370 nan 0.000 0.499 281 V N 2.953 122.743 119.914 -0.207 0.000 2.444 281 V HA 0.250 4.373 4.120 0.006 0.000 0.294 281 V C -0.427 175.527 176.094 -0.232 0.000 1.022 281 V CA -0.781 61.372 62.300 -0.244 0.000 0.850 281 V CB 2.611 34.143 31.823 -0.484 0.000 0.992 281 V HN -0.007 nan 8.190 nan 0.000 0.426 282 L N 4.750 125.929 121.223 -0.073 0.000 2.307 282 L HA 0.548 4.892 4.340 0.006 0.000 0.282 282 L C 0.481 177.401 176.870 0.082 0.000 1.051 282 L CA 0.247 55.075 54.840 -0.019 0.000 0.804 282 L CB 1.377 43.539 42.059 0.171 0.000 1.197 282 L HN 0.775 nan 8.230 nan 0.000 0.431 283 Q N 2.436 122.181 119.800 -0.092 0.000 2.129 283 Q HA 0.211 4.554 4.340 0.006 0.000 0.274 283 Q C -1.027 175.083 176.000 0.183 0.000 0.854 283 Q CA -0.340 55.508 55.803 0.076 0.000 1.123 283 Q CB 0.612 29.328 28.738 -0.038 0.000 1.226 283 Q HN 0.428 nan 8.270 nan 0.000 0.454 284 Y N 1.313 121.858 120.300 0.407 0.000 2.788 284 Y HA -0.099 4.455 4.550 0.006 0.000 0.341 284 Y C 0.887 177.134 175.900 0.578 0.000 1.258 284 Y CA -0.016 58.249 58.100 0.274 0.000 1.503 284 Y CB 0.220 38.587 38.460 -0.155 0.000 1.325 284 Y HN 0.170 nan 8.280 nan 0.000 0.614 285 D N 1.339 122.089 120.400 0.583 0.000 2.382 285 D HA 0.012 4.656 4.640 0.006 0.000 0.245 285 D C 0.859 177.546 176.300 0.646 0.000 1.120 285 D CA -0.203 54.166 54.000 0.615 0.000 0.890 285 D CB 0.674 41.819 40.800 0.575 0.000 1.201 285 D HN 0.484 nan 8.370 nan 0.000 0.433 286 I N 4.009 124.903 120.570 0.541 0.000 2.614 286 I HA -0.111 4.062 4.170 0.006 0.000 0.258 286 I C 1.090 177.539 176.117 0.552 0.000 1.189 286 I CA 1.109 62.718 61.300 0.516 0.000 1.462 286 I CB -0.000 38.194 38.000 0.324 0.000 1.092 286 I HN 0.539 nan 8.210 nan 0.000 0.442 287 I N -1.828 119.021 120.570 0.465 0.000 2.729 287 I HA 0.003 4.176 4.170 0.006 0.000 0.256 287 I C 0.286 176.650 176.117 0.411 0.000 1.115 287 I CA 0.516 62.079 61.300 0.438 0.000 1.446 287 I CB -0.930 37.255 38.000 0.308 0.000 1.176 287 I HN 0.282 nan 8.210 nan 0.000 0.446 288 W N 4.924 126.335 121.300 0.185 0.000 2.543 288 W HA 0.429 5.093 4.660 0.005 0.000 0.318 288 W C -2.125 174.442 176.519 0.081 0.000 1.002 288 W CA -1.671 55.721 57.345 0.078 0.000 1.302 288 W CB 1.422 30.902 29.460 0.033 0.000 1.299 288 W HN -0.218 nan 8.180 nan 0.000 0.424 289 P HA 0.170 nan 4.420 nan 0.000 0.231 289 P C 0.677 177.869 177.300 -0.180 0.000 1.168 289 P CA 1.563 64.219 63.100 -0.741 0.000 0.779 289 P CB 0.704 31.601 31.700 -1.339 0.000 0.844 290 G N -0.064 108.818 108.800 0.137 0.000 2.549 290 G HA2 -0.254 3.709 3.960 0.006 0.000 0.404 290 G HA3 -0.254 3.709 3.960 0.006 0.000 0.404 290 G C -0.115 175.082 174.900 0.496 0.000 1.292 290 G CA -0.261 45.062 45.100 0.372 0.000 0.935 290 G HN 0.119 nan 8.290 nan 0.000 0.512 291 F N 0.543 120.662 119.950 0.282 0.000 2.128 291 F HA 0.072 4.602 4.527 0.005 0.000 0.295 291 F C 3.030 179.004 175.800 0.289 0.000 1.100 291 F CA 2.807 60.995 58.000 0.312 0.000 1.260 291 F CB -0.176 38.875 39.000 0.084 0.000 1.009 291 F HN 0.528 nan 8.300 nan 0.000 0.476 292 T N -1.430 113.379 114.554 0.426 0.000 2.708 292 T HA -0.283 4.071 4.350 0.006 0.000 0.266 292 T C 1.686 176.506 174.700 0.200 0.000 1.037 292 T CA 1.978 64.262 62.100 0.308 0.000 1.146 292 T CB -0.715 68.302 68.868 0.249 0.000 0.865 292 T HN 0.480 nan 8.240 nan 0.000 0.435 293 H N -0.790 118.324 119.070 0.074 0.000 2.352 293 H HA -0.010 4.549 4.556 0.006 0.000 0.299 293 H C 0.857 176.139 175.328 -0.078 0.000 1.097 293 H CA 1.062 57.073 56.048 -0.062 0.000 1.311 293 H CB -0.010 29.643 29.762 -0.181 0.000 1.377 293 H HN 0.414 nan 8.280 nan 0.000 0.504 297 L N 1.896 123.029 121.223 -0.149 0.000 2.056 297 L HA 0.126 4.469 4.340 0.006 0.000 0.207 297 L C 2.028 178.938 176.870 0.067 0.000 1.078 297 L CA 2.702 57.448 54.840 -0.158 0.000 0.749 297 L CB -0.752 41.061 42.059 -0.410 0.000 0.901 297 L HN 0.251 nan 8.230 nan 0.000 0.433 298 G N -0.972 107.979 108.800 0.252 0.000 2.476 298 G HA2 -0.297 3.666 3.960 0.006 0.000 0.218 298 G HA3 -0.297 3.666 3.960 0.006 0.000 0.218 298 G C 1.436 176.440 174.900 0.173 0.000 1.164 298 G CA 0.920 46.203 45.100 0.305 0.000 0.768 298 G HN 0.534 nan 8.290 nan 0.000 0.560 299 E N 0.066 120.341 120.200 0.124 0.000 2.049 299 E HA -0.193 4.160 4.350 0.006 0.000 0.198 299 E C 2.383 179.035 176.600 0.087 0.000 1.007 299 E CA 1.341 57.796 56.400 0.093 0.000 0.809 299 E CB -0.148 29.593 29.700 0.068 0.000 0.749 299 E HN 0.503 nan 8.360 nan 0.000 0.450 300 K N 0.980 121.427 120.400 0.078 0.000 2.026 300 K HA -0.167 4.157 4.320 0.006 0.000 0.208 300 K C 2.200 178.908 176.600 0.180 0.000 1.048 300 K CA 1.091 57.442 56.287 0.108 0.000 0.929 300 K CB -0.091 32.438 32.500 0.049 0.000 0.713 300 K HN 0.074 nan 8.250 nan 0.000 0.439 301 L N 0.965 122.274 121.223 0.143 0.000 2.056 301 L HA -0.201 4.142 4.340 0.006 0.000 0.207 301 L C 2.096 179.059 176.870 0.155 0.000 1.078 301 L CA 1.196 56.130 54.840 0.156 0.000 0.749 301 L CB -0.608 41.551 42.059 0.167 0.000 0.901 301 L HN 0.247 nan 8.230 nan 0.000 0.433 302 D N 0.612 121.086 120.400 0.124 0.000 2.116 302 D HA -0.222 4.422 4.640 0.006 0.000 0.193 302 D C 2.197 178.537 176.300 0.066 0.000 0.998 302 D CA 1.706 55.755 54.000 0.081 0.000 0.836 302 D CB -0.107 40.730 40.800 0.061 0.000 0.951 302 D HN 0.334 nan 8.370 nan 0.000 0.449 303 A N 0.145 123.003 122.820 0.064 0.000 2.019 303 A HA -0.177 4.146 4.320 0.006 0.000 0.219 303 A C 1.659 179.178 177.584 -0.107 0.000 1.164 303 A CA 1.198 53.221 52.037 -0.022 0.000 0.644 303 A CB -0.565 18.407 19.000 -0.046 0.000 0.805 303 A HN 0.375 nan 8.150 nan 0.000 0.449 304 H N -1.495 117.590 119.070 0.025 0.000 2.551 304 H HA 0.230 4.789 4.556 0.006 0.000 0.271 304 H C 1.577 176.919 175.328 0.023 0.000 0.984 304 H CA 0.527 56.589 56.048 0.024 0.000 1.164 304 H CB 0.191 29.968 29.762 0.026 0.000 1.437 304 H HN 0.616 nan 8.280 nan 0.000 0.550 305 G N 1.456 110.319 108.800 0.106 0.000 2.160 305 G HA2 -0.275 3.688 3.960 0.006 0.000 0.251 305 G HA3 -0.275 3.688 3.960 0.006 0.000 0.251 305 G C 0.179 175.123 174.900 0.074 0.000 1.008 305 G CA 0.231 45.373 45.100 0.070 0.000 0.724 305 G HN 0.245 nan 8.290 nan 0.000 0.514 306 L N -0.890 120.392 121.223 0.099 0.000 2.416 306 L HA 0.728 5.071 4.340 0.006 0.000 0.262 306 L C 1.073 177.984 176.870 0.070 0.000 1.093 306 L CA -1.071 53.814 54.840 0.075 0.000 0.801 306 L CB 0.967 43.074 42.059 0.079 0.000 1.191 306 L HN 0.151 nan 8.230 nan 0.000 0.459 307 R N 0.106 120.635 120.500 0.048 0.000 2.664 307 R HA 0.529 4.872 4.340 0.006 0.000 0.286 307 R C -1.124 175.205 176.300 0.048 0.000 0.967 307 R CA -0.567 55.556 56.100 0.037 0.000 0.933 307 R CB 1.842 32.154 30.300 0.021 0.000 1.146 307 R HN 0.465 nan 8.270 nan 0.000 0.468 308 S N 0.974 116.681 115.700 0.012 0.000 2.449 308 S HA 0.637 5.111 4.470 0.006 0.000 0.310 308 S C -0.892 173.498 174.600 -0.350 0.000 1.096 308 S CA -0.765 57.412 58.200 -0.037 0.000 1.095 308 S CB 1.860 65.061 63.200 0.002 0.000 1.007 308 S HN 0.706 nan 8.310 nan 0.000 0.474 309 A N 4.653 127.298 122.820 -0.292 0.000 2.855 309 A HA 0.615 4.938 4.320 0.006 0.000 0.313 309 A C -3.109 174.377 177.584 -0.163 0.000 1.173 309 A CA -1.612 50.244 52.037 -0.303 0.000 0.753 309 A CB 0.328 19.300 19.000 -0.046 0.000 1.200 309 A HN 0.461 nan 8.150 nan 0.000 0.442 310 P HA -0.030 nan 4.420 nan 0.000 0.263 310 P C -0.017 177.385 177.300 0.169 0.000 1.195 310 P CA 0.444 63.499 63.100 -0.074 0.000 0.762 310 P CB 0.159 31.653 31.700 -0.343 0.000 0.799 311 H N 3.774 122.983 119.070 0.233 0.000 2.928 311 H HA 0.100 4.659 4.556 0.006 0.000 0.338 311 H C -0.908 174.554 175.328 0.222 0.000 1.047 311 H CA 0.483 56.668 56.048 0.229 0.000 1.435 311 H CB 0.310 30.215 29.762 0.238 0.000 1.428 311 H HN 0.404 nan 8.280 nan 0.000 0.590 312 C N 7.403 126.477 119.300 -0.377 0.000 2.620 312 C HA 0.466 4.929 4.460 0.006 0.000 0.356 312 C C -1.994 172.797 174.990 -0.330 0.000 1.082 312 C CA -0.470 58.389 59.018 -0.266 0.000 1.293 312 C CB -0.925 26.744 27.740 -0.119 0.000 1.836 312 C HN 0.810 nan 8.230 nan 0.000 0.453 313 Y N 3.557 123.627 120.300 -0.383 0.000 2.424 313 Y HA 0.577 5.130 4.550 0.005 0.000 0.323 313 Y C 0.492 176.413 175.900 0.033 0.000 1.174 313 Y CA 0.825 58.839 58.100 -0.143 0.000 1.060 313 Y CB 1.806 40.237 38.460 -0.049 0.000 1.314 313 Y HN 1.175 nan 8.280 nan 0.000 0.439 314 G N 3.618 112.162 108.800 -0.427 0.000 2.176 314 G HA2 -0.257 3.707 3.960 0.006 0.000 0.232 314 G HA3 -0.257 3.707 3.960 0.006 0.000 0.232 314 G C -0.506 174.328 174.900 -0.110 0.000 0.986 314 G CA 0.132 45.121 45.100 -0.184 0.000 0.643 314 G HN 0.753 nan 8.290 nan 0.000 0.522 315 N N 0.086 118.716 118.700 -0.116 0.000 2.581 315 N HA 0.605 5.348 4.740 0.006 0.000 0.279 315 N C 1.152 176.609 175.510 -0.090 0.000 1.124 315 N CA 0.636 53.651 53.050 -0.058 0.000 0.833 315 N CB 1.135 39.634 38.487 0.021 0.000 1.338 315 N HN 0.480 nan 8.380 nan 0.000 0.533 316 A N 3.154 125.919 122.820 -0.093 0.000 1.948 316 A HA -0.217 4.107 4.320 0.006 0.000 0.220 316 A C 1.707 179.306 177.584 0.024 0.000 1.177 316 A CA 1.297 53.283 52.037 -0.085 0.000 0.636 316 A CB -0.832 18.143 19.000 -0.041 0.000 0.815 316 A HN 0.779 nan 8.150 nan 0.000 0.449 317 Y N 0.758 121.034 120.300 -0.040 0.000 2.165 317 Y HA -0.137 4.416 4.550 0.005 0.000 0.286 317 Y C 2.448 178.276 175.900 -0.121 0.000 1.155 317 Y CA 1.521 59.604 58.100 -0.028 0.000 1.164 317 Y CB -0.643 37.734 38.460 -0.138 0.000 0.978 317 Y HN 0.266 nan 8.280 nan 0.000 0.513 318 G N 0.159 108.930 108.800 -0.047 0.000 2.462 318 G HA2 -0.280 3.683 3.960 0.006 0.000 0.220 318 G HA3 -0.280 3.683 3.960 0.006 0.000 0.220 318 G C 1.630 176.417 174.900 -0.189 0.000 1.121 318 G CA 1.311 46.354 45.100 -0.094 0.000 0.758 318 G HN 0.514 nan 8.290 nan 0.000 0.559 319 I N -0.553 119.797 120.570 -0.367 0.000 2.208 319 I HA -0.199 3.974 4.170 0.006 0.000 0.245 319 I C 2.380 178.130 176.117 -0.611 0.000 1.097 319 I CA 1.114 62.083 61.300 -0.552 0.000 1.363 319 I CB -0.209 37.223 38.000 -0.946 0.000 1.051 319 I HN 0.187 nan 8.210 nan 0.000 0.413 320 Y N 0.113 120.210 120.300 -0.339 0.000 2.243 320 Y HA 0.002 4.555 4.550 0.005 0.000 0.293 320 Y C 2.573 178.462 175.900 -0.018 0.000 1.124 320 Y CA 0.732 58.612 58.100 -0.368 0.000 1.159 320 Y CB -1.070 36.963 38.460 -0.712 0.000 1.008 320 Y HN 0.051 nan 8.280 nan 0.000 0.527 321 A N -0.052 122.684 122.820 -0.140 0.000 1.917 321 A HA -0.253 4.070 4.320 0.006 0.000 0.219 321 A C 2.431 180.286 177.584 0.452 0.000 1.182 321 A CA 2.371 54.473 52.037 0.109 0.000 0.633 321 A CB -1.174 17.805 19.000 -0.036 0.000 0.819 321 A HN 0.416 nan 8.150 nan 0.000 0.448 322 S N -0.525 115.321 115.700 0.244 0.000 2.370 322 S HA -0.083 4.390 4.470 0.006 0.000 0.226 322 S C 2.104 176.787 174.600 0.139 0.000 1.033 322 S CA 1.185 59.535 58.200 0.251 0.000 1.011 322 S CB -0.839 62.491 63.200 0.218 0.000 0.852 322 S HN 0.828 nan 8.310 nan 0.000 0.457 323 G N 1.188 110.073 108.800 0.141 0.000 2.491 323 G HA2 -0.296 3.667 3.960 0.006 0.000 0.218 323 G HA3 -0.296 3.667 3.960 0.006 0.000 0.218 323 G C 1.072 175.968 174.900 -0.005 0.000 1.180 323 G CA 1.419 46.539 45.100 0.033 0.000 0.774 323 G HN 0.548 nan 8.290 nan 0.000 0.562 324 H N -0.573 118.676 119.070 0.298 0.000 2.387 324 H HA 0.009 4.569 4.556 0.005 0.000 0.299 324 H C 2.296 177.837 175.328 0.354 0.000 1.090 324 H CA 1.158 57.466 56.048 0.433 0.000 1.332 324 H CB -0.234 29.938 29.762 0.682 0.000 1.386 324 H HN 0.281 nan 8.280 nan 0.000 0.516 325 L N 0.838 122.317 121.223 0.427 0.000 2.127 325 L HA -0.207 4.136 4.340 0.006 0.000 0.211 325 L C 2.320 179.089 176.870 -0.169 0.000 1.089 325 L CA 1.812 56.657 54.840 0.007 0.000 0.757 325 L CB -0.800 41.184 42.059 -0.125 0.000 0.899 325 L HN 0.359 nan 8.230 nan 0.000 0.434 326 S N -0.744 114.618 115.700 -0.563 0.000 2.400 326 S HA -0.185 4.288 4.470 0.006 0.000 0.232 326 S C 2.102 176.648 174.600 -0.090 0.000 1.025 326 S CA 0.891 58.674 58.200 -0.695 0.000 0.993 326 S CB -0.965 61.559 63.200 -1.128 0.000 0.808 326 S HN 0.512 nan 8.310 nan 0.000 0.478 327 A N 1.154 123.956 122.820 -0.030 0.000 2.067 327 A HA 0.465 4.789 4.320 0.006 0.000 0.219 327 A C 2.229 179.874 177.584 0.102 0.000 1.158 327 A CA 1.350 53.413 52.037 0.044 0.000 0.661 327 A CB -0.871 18.186 19.000 0.095 0.000 0.801 327 A HN 0.960 nan 8.150 nan 0.000 0.452 328 A N -1.366 121.561 122.820 0.178 0.000 2.343 328 A HA 0.523 4.846 4.320 0.006 0.000 0.223 328 A C 0.227 177.976 177.584 0.275 0.000 1.214 328 A CA 0.258 52.417 52.037 0.203 0.000 0.900 328 A CB 0.417 19.497 19.000 0.134 0.000 0.942 328 A HN 0.321 nan 8.150 nan 0.000 0.507 329 V N 0.218 120.296 119.914 0.274 0.000 2.482 329 V HA 0.286 4.409 4.120 0.006 0.000 0.295 329 V C 1.129 177.173 176.094 -0.083 0.000 1.026 329 V CA -0.675 61.719 62.300 0.157 0.000 0.856 329 V CB 1.331 33.274 31.823 0.200 0.000 1.001 329 V HN 0.569 nan 8.190 nan 0.000 0.424 330 R N 3.172 123.488 120.500 -0.308 0.000 2.073 330 R HA -0.064 4.279 4.340 0.006 0.000 0.234 330 R C 0.757 176.906 176.300 -0.251 0.000 1.134 330 R CA 1.499 57.217 56.100 -0.637 0.000 0.952 330 R CB 0.246 30.340 30.300 -0.344 0.000 0.850 330 R HN 0.696 nan 8.270 nan 0.000 0.433 331 N N 0.492 119.151 118.700 -0.069 0.000 2.575 331 N HA -0.003 4.740 4.740 0.006 0.000 0.275 331 N C -1.046 174.487 175.510 0.038 0.000 1.202 331 N CA -0.055 52.992 53.050 -0.005 0.000 0.945 331 N CB -0.120 38.378 38.487 0.018 0.000 1.247 331 N HN 0.090 nan 8.380 nan 0.000 0.510 332 F N 1.479 121.375 119.950 -0.090 0.000 2.504 332 F HA 0.056 4.587 4.527 0.005 0.000 0.369 332 F C 1.451 177.202 175.800 -0.081 0.000 1.082 332 F CA 0.113 58.065 58.000 -0.080 0.000 1.216 332 F CB 0.980 39.929 39.000 -0.085 0.000 1.108 332 F HN 0.048 nan 8.300 nan 0.000 0.554 333 E N 4.802 124.708 120.200 -0.491 0.000 2.033 333 E HA 0.094 4.448 4.350 0.006 0.000 0.194 333 E C -0.574 175.749 176.600 -0.461 0.000 0.960 333 E CA 0.919 57.142 56.400 -0.295 0.000 0.842 333 E CB 0.027 29.803 29.700 0.127 0.000 0.816 333 E HN 0.459 nan 8.360 nan 0.000 0.468 334 F N -0.511 119.315 119.950 -0.207 0.000 2.613 334 F HA 0.265 4.796 4.527 0.006 0.000 0.310 334 F C -0.356 175.469 175.800 0.043 0.000 1.085 334 F CA -1.010 57.033 58.000 0.071 0.000 0.945 334 F CB 1.621 40.779 39.000 0.263 0.000 1.298 334 F HN -0.304 nan 8.300 nan 0.000 0.455 335 V N 1.527 121.689 119.914 0.414 0.000 2.508 335 V HA 0.070 4.194 4.120 0.006 0.000 0.281 335 V C 0.108 176.095 176.094 -0.178 0.000 1.041 335 V CA -0.403 62.009 62.300 0.187 0.000 1.016 335 V CB 1.039 32.952 31.823 0.150 0.000 0.984 335 V HN 0.711 nan 8.190 nan 0.000 0.478 336 E N 4.436 124.459 120.200 -0.294 0.000 2.129 336 E HA 0.179 4.532 4.350 0.006 0.000 0.283 336 E C -1.352 175.043 176.600 -0.342 0.000 1.080 336 E CA -0.416 55.598 56.400 -0.643 0.000 0.867 336 E CB 0.456 30.006 29.700 -0.251 0.000 1.056 336 E HN 0.641 nan 8.360 nan 0.000 0.404 337 Y N 4.090 124.110 120.300 -0.467 0.000 2.335 337 Y HA 0.318 4.871 4.550 0.005 0.000 0.338 337 Y C -0.969 174.841 175.900 -0.150 0.000 0.977 337 Y CA -0.822 57.111 58.100 -0.279 0.000 1.114 337 Y CB 1.340 39.654 38.460 -0.245 0.000 1.182 337 Y HN 0.461 nan 8.280 nan 0.000 0.463 338 D N 4.161 124.153 120.400 -0.680 0.000 2.505 338 D HA 0.124 4.767 4.640 0.006 0.000 0.249 338 D C -1.527 174.329 176.300 -0.740 0.000 1.082 338 D CA -0.494 53.239 54.000 -0.445 0.000 0.839 338 D CB 1.314 41.911 40.800 -0.340 0.000 1.317 338 D HN 0.555 nan 8.370 nan 0.000 0.497 339 D N 3.619 123.823 120.400 -0.325 0.000 2.359 339 D HA 0.222 4.866 4.640 0.006 0.000 0.250 339 D C -0.472 175.744 176.300 -0.140 0.000 1.264 339 D CA 0.060 53.972 54.000 -0.146 0.000 0.911 339 D CB -0.124 40.741 40.800 0.109 0.000 1.056 339 D HN 0.365 nan 8.370 nan 0.000 0.499 340 I N 2.209 122.679 120.570 -0.168 0.000 2.545 340 I HA 0.211 4.384 4.170 0.006 0.000 0.292 340 I C -0.007 176.070 176.117 -0.066 0.000 1.040 340 I CA -0.732 60.494 61.300 -0.124 0.000 1.068 340 I CB 2.473 40.370 38.000 -0.171 0.000 1.251 340 I HN 0.045 nan 8.210 nan 0.000 0.424 341 T N 6.250 120.771 114.554 -0.056 0.000 2.770 341 T HA 0.491 4.844 4.350 0.006 0.000 0.297 341 T C -0.174 174.491 174.700 -0.059 0.000 0.997 341 T CA -0.344 61.726 62.100 -0.051 0.000 0.949 341 T CB 0.532 69.377 68.868 -0.038 0.000 0.941 341 T HN 0.147 nan 8.240 nan 0.000 0.457 342 I N 3.500 124.028 120.570 -0.071 0.000 2.321 342 I HA 0.240 4.414 4.170 0.006 0.000 0.291 342 I C 0.693 176.769 176.117 -0.069 0.000 0.998 342 I CA -1.025 60.237 61.300 -0.064 0.000 1.227 342 I CB 1.048 39.012 38.000 -0.060 0.000 1.368 342 I HN 0.512 nan 8.210 nan 0.000 0.466 343 E N 4.628 124.801 120.200 -0.046 0.000 2.480 343 E HA 0.331 4.685 4.350 0.006 0.000 0.258 343 E C 0.783 177.361 176.600 -0.036 0.000 0.984 343 E CA 0.450 56.826 56.400 -0.040 0.000 0.930 343 E CB 0.463 30.151 29.700 -0.021 0.000 0.936 343 E HN 0.869 nan 8.360 nan 0.000 0.466 347 V N 1.413 121.157 119.914 -0.282 0.000 3.342 347 V HA 0.258 4.381 4.120 0.006 0.000 0.322 347 V C 1.695 177.786 176.094 -0.006 0.000 1.370 347 V CA 0.402 62.536 62.300 -0.276 0.000 1.170 347 V CB 0.300 31.718 31.823 -0.674 0.000 1.101 347 V HN 0.337 nan 8.190 nan 0.000 0.442 348 S N 2.299 117.983 115.700 -0.026 0.000 2.407 348 S HA -0.176 4.297 4.470 0.006 0.000 0.235 348 S C 2.013 176.635 174.600 0.036 0.000 1.036 348 S CA 2.129 60.334 58.200 0.008 0.000 1.013 348 S CB -0.611 62.573 63.200 -0.027 0.000 0.820 348 S HN 0.878 nan 8.310 nan 0.000 0.476 349 G N -0.529 108.294 108.800 0.038 0.000 2.443 349 G HA2 -0.082 3.882 3.960 0.006 0.000 0.219 349 G HA3 -0.082 3.882 3.960 0.006 0.000 0.219 349 G C 0.109 174.972 174.900 -0.063 0.000 1.131 349 G CA 0.302 45.385 45.100 -0.029 0.000 0.775 349 G HN 0.445 nan 8.290 nan 0.000 0.547 350 Y N 0.313 120.635 120.300 0.037 0.000 2.304 350 Y HA 0.580 5.134 4.550 0.005 0.000 0.328 350 Y C 0.843 176.779 175.900 0.061 0.000 1.123 350 Y CA -0.390 57.769 58.100 0.098 0.000 1.218 350 Y CB 1.010 39.602 38.460 0.220 0.000 1.207 350 Y HN -0.106 nan 8.280 nan 0.000 0.495 351 R N 2.986 123.585 120.500 0.166 0.000 2.686 351 R HA 0.547 4.891 4.340 0.006 0.000 0.283 351 R C -1.495 174.828 176.300 0.039 0.000 0.978 351 R CA -0.985 55.147 56.100 0.053 0.000 0.897 351 R CB 1.944 32.208 30.300 -0.060 0.000 1.192 351 R HN 0.490 nan 8.270 nan 0.000 0.457 352 I N 2.083 122.623 120.570 -0.049 0.000 2.321 352 I HA 0.320 4.494 4.170 0.006 0.000 0.291 352 I C -0.086 175.966 176.117 -0.107 0.000 0.998 352 I CA -0.088 61.143 61.300 -0.114 0.000 1.227 352 I CB 1.239 39.075 38.000 -0.274 0.000 1.368 352 I HN 0.684 nan 8.210 nan 0.000 0.466 353 E N 6.520 126.687 120.200 -0.054 0.000 2.287 353 E HA 0.274 4.627 4.350 0.006 0.000 0.274 353 E C -0.674 175.897 176.600 -0.049 0.000 0.896 353 E CA -0.446 55.907 56.400 -0.079 0.000 0.788 353 E CB 0.934 30.555 29.700 -0.131 0.000 1.244 353 E HN 0.537 nan 8.360 nan 0.000 0.408 354 N N 2.960 121.583 118.700 -0.129 0.000 2.740 354 N HA -0.216 4.528 4.740 0.006 0.000 0.248 354 N C 0.455 175.875 175.510 -0.150 0.000 1.062 354 N CA 1.528 54.493 53.050 -0.141 0.000 0.704 354 N CB -1.305 37.145 38.487 -0.062 0.000 0.968 354 N HN 0.991 nan 8.380 nan 0.000 0.547 355 G N -0.960 107.710 108.800 -0.217 0.000 2.143 355 G HA2 -0.298 3.665 3.960 0.006 0.000 0.248 355 G HA3 -0.298 3.665 3.960 0.006 0.000 0.248 355 G C -0.267 174.630 174.900 -0.006 0.000 0.991 355 G CA 0.732 45.706 45.100 -0.209 0.000 0.689 355 G HN 0.593 nan 8.290 nan 0.000 0.522 356 E N -0.993 119.191 120.200 -0.026 0.000 2.317 356 E HA 0.613 4.966 4.350 0.006 0.000 0.270 356 E C -0.717 175.885 176.600 0.002 0.000 0.885 356 E CA -1.022 55.374 56.400 -0.007 0.000 0.760 356 E CB 2.567 32.238 29.700 -0.050 0.000 1.227 356 E HN 0.266 nan 8.360 nan 0.000 0.434 357 I N 2.359 122.919 120.570 -0.017 0.000 2.321 357 I HA 0.165 4.338 4.170 0.006 0.000 0.291 357 I C -0.573 175.557 176.117 0.023 0.000 0.998 357 I CA -0.424 60.902 61.300 0.043 0.000 1.227 357 I CB 0.342 38.375 38.000 0.055 0.000 1.368 357 I HN 0.489 nan 8.210 nan 0.000 0.466 358 H N 6.999 126.059 119.070 -0.017 0.000 2.846 358 H HA 0.217 4.776 4.556 0.006 0.000 0.278 358 H C -0.515 174.748 175.328 -0.110 0.000 1.117 358 H CA -0.613 55.393 56.048 -0.070 0.000 1.406 358 H CB 0.998 30.716 29.762 -0.074 0.000 1.445 358 H HN 0.327 nan 8.280 nan 0.000 0.469 359 V N 7.415 127.248 119.914 -0.136 0.000 2.488 359 V HA 0.071 4.194 4.120 0.006 0.000 0.277 359 V C -1.603 174.314 176.094 -0.295 0.000 1.046 359 V CA -1.388 60.723 62.300 -0.314 0.000 0.986 359 V CB 0.890 32.520 31.823 -0.322 0.000 0.989 359 V HN 0.658 nan 8.190 nan 0.000 0.475 360 P HA 0.170 nan 4.420 nan 0.000 0.272 360 P C 0.014 177.321 177.300 0.011 0.000 1.223 360 P CA -0.359 62.630 63.100 -0.184 0.000 0.784 360 P CB 1.145 32.700 31.700 -0.243 0.000 0.923 361 A N 1.475 124.323 122.820 0.046 0.000 2.327 361 A HA 0.158 4.481 4.320 0.006 0.000 0.228 361 A C 0.922 178.500 177.584 -0.010 0.000 1.275 361 A CA 0.086 52.175 52.037 0.088 0.000 0.875 361 A CB -1.237 17.811 19.000 0.080 0.000 0.925 361 A HN 0.639 nan 8.150 nan 0.000 0.493 362 T N -1.785 112.761 114.554 -0.012 0.000 2.882 362 T HA 0.458 4.811 4.350 0.006 0.000 0.287 362 T C -2.798 171.879 174.700 -0.038 0.000 1.014 362 T CA -1.911 60.172 62.100 -0.028 0.000 1.049 362 T CB 0.488 69.343 68.868 -0.021 0.000 1.001 362 T HN 0.014 nan 8.240 nan 0.000 0.525 363 P HA 0.286 nan 4.420 nan 0.000 0.266 363 P C 1.168 178.429 177.300 -0.065 0.000 1.193 363 P CA 1.399 64.449 63.100 -0.083 0.000 0.770 363 P CB -0.132 31.518 31.700 -0.084 0.000 0.836 364 G N 1.914 110.631 108.800 -0.139 0.000 2.550 364 G HA2 -0.328 3.635 3.960 0.006 0.000 0.277 364 G HA3 -0.328 3.635 3.960 0.006 0.000 0.277 364 G C 0.340 175.068 174.900 -0.287 0.000 1.190 364 G CA 0.043 45.027 45.100 -0.194 0.000 0.971 364 G HN 0.419 nan 8.290 nan 0.000 0.559 365 F N 3.005 122.937 119.950 -0.030 0.000 2.732 365 F HA 0.416 4.947 4.527 0.006 0.000 0.303 365 F C 2.214 178.116 175.800 0.170 0.000 1.110 365 F CA 1.254 59.170 58.000 -0.141 0.000 1.355 365 F CB 0.310 39.245 39.000 -0.108 0.000 1.081 365 F HN 1.557 nan 8.300 nan 0.000 0.565 366 G N 1.088 110.038 108.800 0.250 0.000 2.175 366 G HA2 -0.339 3.624 3.960 0.006 0.000 0.265 366 G HA3 -0.339 3.624 3.960 0.006 0.000 0.265 366 G C 0.310 175.313 174.900 0.172 0.000 0.979 366 G CA 0.095 45.304 45.100 0.182 0.000 0.663 366 G HN 0.353 nan 8.290 nan 0.000 0.533 367 I N 0.842 121.506 120.570 0.156 0.000 2.342 367 I HA 0.368 4.541 4.170 0.006 0.000 0.291 367 I C 0.418 176.452 176.117 -0.138 0.000 1.010 367 I CA -0.822 60.424 61.300 -0.091 0.000 1.308 367 I CB 1.781 39.644 38.000 -0.228 0.000 1.400 367 I HN -0.139 nan 8.210 nan 0.000 0.488 368 V N 7.784 127.555 119.914 -0.237 0.000 2.320 368 V HA 0.251 4.374 4.120 0.006 0.000 0.265 368 V C -0.010 175.877 176.094 -0.345 0.000 1.048 368 V CA -0.348 61.842 62.300 -0.183 0.000 0.865 368 V CB 0.076 31.833 31.823 -0.111 0.000 1.043 368 V HN 0.366 nan 8.190 nan 0.000 0.474 369 F N 2.441 122.173 119.950 -0.363 0.000 2.418 369 F HA 0.253 4.783 4.527 0.006 0.000 0.341 369 F C 0.961 176.568 175.800 -0.321 0.000 1.120 369 F CA -0.275 57.432 58.000 -0.488 0.000 1.232 369 F CB 0.598 38.923 39.000 -1.125 0.000 1.175 369 F HN 0.388 nan 8.300 nan 0.000 0.569 370 D N 2.795 123.176 120.400 -0.032 0.000 2.374 370 D HA 0.002 4.645 4.640 0.006 0.000 0.240 370 D C 0.670 177.006 176.300 0.060 0.000 1.229 370 D CA 0.042 54.042 54.000 -0.001 0.000 0.895 370 D CB 0.323 41.118 40.800 -0.008 0.000 1.046 370 D HN 0.454 nan 8.370 nan 0.000 0.498 371 D N 3.239 123.690 120.400 0.086 0.000 2.123 371 D HA -0.182 4.461 4.640 0.006 0.000 0.196 371 D C 1.335 177.710 176.300 0.124 0.000 0.992 371 D CA 1.186 55.287 54.000 0.168 0.000 0.833 371 D CB 0.388 41.283 40.800 0.159 0.000 0.954 371 D HN 0.507 nan 8.370 nan 0.000 0.455 372 E N 0.701 120.948 120.200 0.080 0.000 2.051 372 E HA -0.139 4.214 4.350 0.006 0.000 0.192 372 E C 1.990 178.643 176.600 0.087 0.000 0.991 372 E CA 0.277 56.717 56.400 0.066 0.000 0.799 372 E CB -0.429 29.290 29.700 0.031 0.000 0.748 372 E HN 0.144 nan 8.360 nan 0.000 0.449 373 L N 0.100 121.367 121.223 0.072 0.000 2.056 373 L HA -0.100 4.243 4.340 0.006 0.000 0.207 373 L C 2.003 178.963 176.870 0.149 0.000 1.078 373 L CA 1.339 56.237 54.840 0.097 0.000 0.749 373 L CB -0.340 41.750 42.059 0.051 0.000 0.901 373 L HN 0.023 nan 8.230 nan 0.000 0.433 374 V N -1.016 118.975 119.914 0.128 0.000 2.427 374 V HA -0.247 3.876 4.120 0.006 0.000 0.248 374 V C 2.452 178.594 176.094 0.080 0.000 1.051 374 V CA 2.004 64.372 62.300 0.113 0.000 1.048 374 V CB -1.049 30.887 31.823 0.188 0.000 0.666 374 V HN 0.498 nan 8.190 nan 0.000 0.456 375 T N -0.731 113.883 114.554 0.100 0.000 2.746 375 T HA -0.238 4.115 4.350 0.006 0.000 0.267 375 T C 1.754 176.505 174.700 0.086 0.000 1.039 375 T CA 2.140 64.283 62.100 0.072 0.000 1.142 375 T CB -0.356 68.558 68.868 0.077 0.000 0.866 375 T HN 0.625 nan 8.240 nan 0.000 0.444 376 Y N 1.590 121.895 120.300 0.009 0.000 2.181 376 Y HA -0.062 4.492 4.550 0.005 0.000 0.288 376 Y C 1.937 177.837 175.900 0.001 0.000 1.146 376 Y CA 1.163 59.267 58.100 0.006 0.000 1.164 376 Y CB -0.456 38.008 38.460 0.007 0.000 0.982 376 Y HN 0.134 nan 8.280 nan 0.000 0.515 377 L N -0.514 120.711 121.223 0.002 0.000 2.093 377 L HA -0.190 4.153 4.340 0.006 0.000 0.208 377 L C 2.396 179.191 176.870 -0.125 0.000 1.085 377 L CA 1.206 55.990 54.840 -0.093 0.000 0.755 377 L CB -0.504 41.556 42.059 0.001 0.000 0.904 377 L HN 0.262 nan 8.230 nan 0.000 0.435 378 I N 0.048 120.563 120.570 -0.091 0.000 2.179 378 I HA -0.301 3.872 4.170 0.006 0.000 0.242 378 I C 2.241 178.322 176.117 -0.060 0.000 1.088 378 I CA 1.230 62.477 61.300 -0.088 0.000 1.357 378 I CB -0.387 37.565 38.000 -0.080 0.000 1.051 378 I HN 0.336 nan 8.210 nan 0.000 0.409 379 N N 0.430 119.082 118.700 -0.079 0.000 2.120 379 N HA -0.183 4.561 4.740 0.006 0.000 0.188 379 N C 1.906 177.344 175.510 -0.119 0.000 1.024 379 N CA 1.147 54.151 53.050 -0.076 0.000 0.852 379 N CB -0.386 38.060 38.487 -0.068 0.000 1.003 379 N HN 0.338 nan 8.380 nan 0.000 0.424 380 R N 0.069 120.424 120.500 -0.242 0.000 2.075 380 R HA 0.130 4.473 4.340 0.006 0.000 0.226 380 R C 0.615 176.842 176.300 -0.121 0.000 1.114 380 R CA 1.187 57.132 56.100 -0.259 0.000 0.972 380 R CB 0.229 30.211 30.300 -0.529 0.000 0.869 380 R HN 0.058 nan 8.270 nan 0.000 0.437 381 S N -1.498 114.150 115.700 -0.086 0.000 2.817 381 S HA 0.273 4.746 4.470 0.006 0.000 0.262 381 S C 0.113 174.752 174.600 0.066 0.000 1.051 381 S CA -0.168 58.029 58.200 -0.006 0.000 1.185 381 S CB 1.663 64.853 63.200 -0.015 0.000 1.152 381 S HN 0.497 nan 8.310 nan 0.000 0.653 382 G N 1.181 110.009 108.800 0.046 0.000 2.940 382 G HA2 0.700 4.663 3.960 0.006 0.000 0.164 382 G HA3 0.700 4.663 3.960 0.006 0.000 0.164 382 G C -0.991 174.033 174.900 0.206 0.000 1.326 382 G CA -0.730 44.427 45.100 0.096 0.000 1.020 382 G HN 0.401 nan 8.290 nan 0.000 0.586 383 W N -2.274 119.108 121.300 0.137 0.000 3.066 383 W HA 0.707 5.371 4.660 0.006 0.000 0.330 383 W C -1.541 175.016 176.519 0.063 0.000 1.253 383 W CA -0.991 56.394 57.345 0.067 0.000 1.187 383 W CB 0.764 30.242 29.460 0.031 0.000 1.434 383 W HN 0.521 nan 8.180 nan 0.000 0.572 384 S N 1.252 117.231 115.700 0.464 0.000 2.541 384 S HA 0.488 4.962 4.470 0.006 0.000 0.280 384 S C -1.094 173.710 174.600 0.341 0.000 1.112 384 S CA -0.704 57.690 58.200 0.324 0.000 0.925 384 S CB 2.714 65.992 63.200 0.129 0.000 1.067 384 S HN 0.325 nan 8.310 nan 0.000 0.479 385 E N 0.905 121.295 120.200 0.316 0.000 2.256 385 E HA 0.743 5.097 4.350 0.006 0.000 0.268 385 E C -0.073 176.595 176.600 0.114 0.000 0.877 385 E CA -0.534 55.973 56.400 0.179 0.000 0.757 385 E CB 2.094 31.907 29.700 0.188 0.000 1.183 385 E HN 0.824 nan 8.360 nan 0.000 0.418 386 G N 0.661 109.493 108.800 0.052 0.000 2.682 386 G HA2 0.643 4.607 3.960 0.006 0.000 0.303 386 G HA3 0.643 4.607 3.960 0.006 0.000 0.303 386 G C -0.626 174.324 174.900 0.084 0.000 1.341 386 G CA -0.143 44.984 45.100 0.045 0.000 0.784 386 G HN 0.668 nan 8.290 nan 0.000 0.497 387 H N -2.314 116.752 119.070 -0.007 0.000 2.926 387 H HA -0.046 4.514 4.556 0.006 0.000 0.218 387 H C -0.527 174.799 175.328 -0.004 0.000 1.549 387 H CA -0.013 56.032 56.048 -0.005 0.000 1.172 387 H CB -0.327 29.445 29.762 0.016 0.000 1.431 387 H HN 0.698 nan 8.280 nan 0.000 0.502 388 H N -1.342 117.737 119.070 0.015 0.000 4.010 388 H HA 0.269 4.828 4.556 0.006 0.000 0.378 388 H C -0.727 174.524 175.328 -0.129 0.000 1.639 388 H CA -0.318 55.649 56.048 -0.134 0.000 1.137 388 H CB 1.267 30.836 29.762 -0.321 0.000 1.373 388 H HN 0.592 nan 8.280 nan 0.000 0.737 389 H N 0.355 119.457 119.070 0.053 0.000 2.944 389 H HA 0.305 4.864 4.556 0.006 0.000 0.278 389 H C -0.706 174.696 175.328 0.124 0.000 1.083 389 H CA -0.048 55.995 56.048 -0.009 0.000 1.479 389 H CB -0.507 29.252 29.762 -0.005 0.000 1.486 389 H HN 0.473 nan 8.280 nan 0.000 0.493 390 H N 0.711 119.766 119.070 -0.025 0.000 4.019 390 H HA -0.150 4.409 4.556 0.006 0.000 0.393 390 H C -1.052 174.293 175.328 0.029 0.000 1.212 390 H CA 0.186 56.176 56.048 -0.097 0.000 1.718 390 H CB -0.352 29.436 29.762 0.043 0.000 2.237 390 H HN 0.891 nan 8.280 nan 0.000 0.438 391 H N 0.000 119.131 119.070 0.101 0.000 2.539 391 H HA 0.000 4.559 4.556 0.006 0.000 0.296 391 H CA 0.000 56.105 56.048 0.095 0.000 1.023 391 H CB 0.000 29.857 29.762 0.158 0.000 1.292 391 H HN 0.000 nan 8.280 nan 0.000 0.496