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 3l74_1_O DATA FIRST_RESID 18 DATA SEQUENCE CPGAEDLEIT KLPNGLIIAS LENFSPASRI GVFIKAGSRY ETTANLGTAH DATA SEQUENCE LLRLASPLTT KGASSFRITR GIEAVGGSLS VYSTREKMTY CVECLRDHVD DATA SEQUENCE TVMEYLLNVT TAPEFRPWEV TDLQPQLKVD KAVAFQSPQV GVLENLHAAA DATA SEQUENCE YKTALANPLY CPDYRIGKIT SEQLHHFVQN NFTSARMALV GIGVKHSDLK DATA SEQUENCE QVAEQFLNIR SGAGTSSAKA TYWGGEIREQ NGHSLVHAAV VTEGAAVGSA DATA SEQUENCE EANAFSVLQH VLGAGPLIKR GSSVTSKLYQ GVAKATTQPF DASAFNVNYS DATA SEQUENCE DSGLFGFYTI SQAAHAGEVI RAAMNQLKAA AQGGVTEEDV TKAKNQLKAT DATA SEQUENCE YLMSVETAQG LLNEIGSEAL LSGTHTAPSV VAQKIDSVTS ADVVNAAKKF DATA SEQUENCE VSGKKSMAAS GDLGSTPFLD EL 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 18 C HA 0.000 nan 4.460 nan 0.000 0.325 18 C C 0.000 174.841 174.990 -0.248 0.000 1.270 18 C CA 0.000 58.922 59.018 -0.160 0.000 1.963 18 C CB 0.000 27.677 27.740 -0.105 0.000 2.134 19 P HA 0.482 nan 4.420 nan 0.000 0.267 19 P C 0.362 177.318 177.300 -0.574 0.000 1.201 19 P CA 0.554 63.113 63.100 -0.902 0.000 0.775 19 P CB 0.882 31.376 31.700 -2.009 0.000 0.854 20 G N -0.468 108.114 108.800 -0.362 0.000 3.324 20 G HA2 0.578 4.538 3.960 0.000 0.000 0.188 20 G HA3 0.578 4.538 3.960 0.000 0.000 0.188 20 G C -0.563 174.478 174.900 0.236 0.000 1.384 20 G CA 0.130 45.217 45.100 -0.022 0.000 0.841 20 G HN 0.809 nan 8.290 nan 0.000 0.758 21 A N -0.986 121.946 122.820 0.187 0.000 2.257 21 A HA 0.807 5.127 4.320 0.000 0.000 0.290 21 A C -0.173 177.516 177.584 0.176 0.000 1.201 21 A CA 0.247 52.383 52.037 0.164 0.000 0.863 21 A CB 1.206 20.255 19.000 0.081 0.000 1.256 21 A HN 0.650 nan 8.150 nan 0.000 0.506 22 E N -1.506 118.731 120.200 0.062 0.000 2.396 22 E HA 0.356 4.706 4.350 0.000 0.000 0.280 22 E C -2.129 174.445 176.600 -0.044 0.000 1.065 22 E CA -0.518 55.877 56.400 -0.008 0.000 0.831 22 E CB 1.390 31.017 29.700 -0.121 0.000 1.272 22 E HN 0.562 nan 8.360 nan 0.000 0.443 23 D N 1.227 121.589 120.400 -0.064 0.000 2.193 23 D HA 0.242 4.882 4.640 0.000 0.000 0.249 23 D C -0.490 175.736 176.300 -0.123 0.000 1.034 23 D CA -0.449 53.502 54.000 -0.083 0.000 0.902 23 D CB 1.456 42.209 40.800 -0.078 0.000 1.182 23 D HN 0.266 nan 8.370 nan 0.000 0.436 24 L N 2.586 123.719 121.223 -0.150 0.000 2.512 24 L HA 0.181 4.521 4.340 0.000 0.000 0.247 24 L C 0.376 177.126 176.870 -0.199 0.000 1.204 24 L CA -0.189 54.532 54.840 -0.199 0.000 1.153 24 L CB -0.709 41.150 42.059 -0.332 0.000 1.415 24 L HN 0.220 nan 8.230 nan 0.000 0.406 25 E N 2.980 123.044 120.200 -0.227 0.000 2.455 25 E HA 0.121 4.471 4.350 0.000 0.000 0.259 25 E C -0.082 176.341 176.600 -0.295 0.000 1.245 25 E CA 0.202 56.362 56.400 -0.400 0.000 1.013 25 E CB 1.072 30.272 29.700 -0.834 0.000 0.978 25 E HN 0.579 nan 8.360 nan 0.000 0.479 26 I N 0.811 121.199 120.570 -0.304 0.000 2.538 26 I HA 0.018 4.188 4.170 0.000 0.000 0.244 26 I C -0.652 175.511 176.117 0.076 0.000 1.500 26 I CA -0.059 61.260 61.300 0.031 0.000 1.019 26 I CB 0.194 38.190 38.000 -0.007 0.000 1.507 26 I HN 0.415 nan 8.210 nan 0.000 0.476 27 T N 3.682 118.394 114.554 0.263 0.000 2.681 27 T HA 0.173 4.523 4.350 0.000 0.000 0.333 27 T C 0.143 174.896 174.700 0.087 0.000 1.049 27 T CA -0.207 62.002 62.100 0.182 0.000 1.002 27 T CB 0.487 69.509 68.868 0.258 0.000 1.161 27 T HN 0.551 nan 8.240 nan 0.000 0.519 28 K N 0.837 121.268 120.400 0.052 0.000 2.792 28 K HA 0.212 4.532 4.320 0.000 0.000 0.264 28 K C -0.654 175.956 176.600 0.017 0.000 1.373 28 K CA -0.230 56.074 56.287 0.028 0.000 0.940 28 K CB -0.236 32.278 32.500 0.023 0.000 1.377 28 K HN 0.471 nan 8.250 nan 0.000 0.527 29 L N 2.950 124.179 121.223 0.010 0.000 2.557 29 L HA -0.090 4.250 4.340 0.000 0.000 0.308 29 L C -0.828 176.045 176.870 0.006 0.000 1.283 29 L CA -0.589 54.253 54.840 0.003 0.000 0.847 29 L CB 0.130 42.186 42.059 -0.005 0.000 1.088 29 L HN 0.483 nan 8.230 nan 0.000 0.537 30 P HA -0.195 nan 4.420 nan 0.000 0.218 30 P C 0.711 178.015 177.300 0.007 0.000 1.148 30 P CA 1.911 65.014 63.100 0.005 0.000 0.822 30 P CB -0.280 31.422 31.700 0.004 0.000 0.784 31 N N -1.176 117.527 118.700 0.006 0.000 2.521 31 N HA 0.022 4.762 4.740 0.000 0.000 0.188 31 N C 1.288 176.803 175.510 0.009 0.000 1.146 31 N CA 0.708 53.763 53.050 0.008 0.000 0.893 31 N CB -0.336 38.155 38.487 0.008 0.000 0.975 31 N HN 0.153 nan 8.380 nan 0.000 0.451 32 G N 0.376 109.182 108.800 0.009 0.000 2.195 32 G HA2 -0.246 3.714 3.960 0.000 0.000 0.224 32 G HA3 -0.246 3.714 3.960 0.000 0.000 0.224 32 G C -0.152 174.753 174.900 0.009 0.000 0.990 32 G CA 0.035 45.141 45.100 0.010 0.000 0.639 32 G HN 0.335 nan 8.290 nan 0.000 0.514 33 L N 2.233 123.460 121.223 0.007 0.000 2.462 33 L HA 0.613 4.954 4.340 0.000 0.000 0.272 33 L C 0.489 177.363 176.870 0.006 0.000 1.166 33 L CA -0.151 54.692 54.840 0.005 0.000 0.880 33 L CB 0.303 42.362 42.059 0.001 0.000 1.142 33 L HN 0.208 nan 8.230 nan 0.000 0.473 34 I N 6.505 127.081 120.570 0.009 0.000 2.353 34 I HA 0.326 4.496 4.170 0.000 0.000 0.293 34 I C -0.332 175.791 176.117 0.010 0.000 0.992 34 I CA -0.323 60.984 61.300 0.012 0.000 1.268 34 I CB 1.154 39.159 38.000 0.009 0.000 1.387 34 I HN 0.509 nan 8.210 nan 0.000 0.478 35 I N 6.088 126.669 120.570 0.018 0.000 2.411 35 I HA 0.501 4.671 4.170 0.000 0.000 0.284 35 I C -0.207 175.962 176.117 0.087 0.000 1.012 35 I CA -0.420 60.879 61.300 -0.002 0.000 1.119 35 I CB 1.635 39.577 38.000 -0.096 0.000 1.261 35 I HN 0.567 nan 8.210 nan 0.000 0.448 36 A N 4.988 127.841 122.820 0.056 0.000 2.319 36 A HA 0.789 5.109 4.320 0.000 0.000 0.310 36 A C -0.149 177.478 177.584 0.072 0.000 1.152 36 A CA -0.418 51.669 52.037 0.083 0.000 0.783 36 A CB 1.287 20.283 19.000 -0.007 0.000 1.184 36 A HN 0.698 nan 8.150 nan 0.000 0.474 37 S N 1.729 117.528 115.700 0.166 0.000 2.751 37 S HA 0.901 5.371 4.470 0.000 0.000 0.310 37 S C -1.026 173.582 174.600 0.013 0.000 1.128 37 S CA -0.654 57.605 58.200 0.098 0.000 0.931 37 S CB 1.662 64.956 63.200 0.156 0.000 1.177 37 S HN 1.962 nan 8.310 nan 0.000 0.530 38 L N 0.927 122.129 121.223 -0.035 0.000 2.905 38 L HA 0.600 4.940 4.340 0.000 0.000 0.260 38 L C -1.524 175.263 176.870 -0.139 0.000 0.933 38 L CA -0.167 54.616 54.840 -0.096 0.000 1.034 38 L CB 1.746 43.742 42.059 -0.105 0.000 1.550 38 L HN 0.935 nan 8.230 nan 0.000 0.480 39 E N 2.868 122.936 120.200 -0.220 0.000 2.130 39 E HA 0.453 4.803 4.350 0.000 0.000 0.284 39 E C -0.045 176.279 176.600 -0.460 0.000 1.018 39 E CA 0.010 56.172 56.400 -0.397 0.000 0.817 39 E CB 0.807 30.162 29.700 -0.575 0.000 1.078 39 E HN 0.602 nan 8.360 nan 0.000 0.396 40 N N 4.262 122.758 118.700 -0.341 0.000 2.177 40 N HA 0.058 4.799 4.740 0.000 0.000 0.218 40 N C -0.263 175.237 175.510 -0.018 0.000 1.182 40 N CA -0.404 52.552 53.050 -0.157 0.000 0.882 40 N CB -0.567 37.886 38.487 -0.056 0.000 1.052 40 N HN 0.551 nan 8.380 nan 0.000 0.519 41 F N -0.504 119.446 119.950 0.001 0.000 3.079 41 F HA -0.307 4.221 4.527 0.000 0.000 0.285 41 F C 0.749 176.550 175.800 0.002 0.000 0.819 41 F CA 0.639 58.640 58.000 0.000 0.000 1.067 41 F CB -2.027 36.972 39.000 -0.002 0.000 1.263 41 F HN 0.145 nan 8.300 nan 0.000 0.458 42 S N 1.901 117.666 115.700 0.108 0.000 2.562 42 S HA 0.168 4.638 4.470 0.000 0.000 0.281 42 S C -0.286 174.356 174.600 0.070 0.000 1.333 42 S CA -0.734 57.512 58.200 0.077 0.000 1.052 42 S CB 1.040 64.264 63.200 0.041 0.000 0.884 42 S HN 0.084 nan 8.310 nan 0.000 0.506 43 P HA 0.088 nan 4.420 nan 0.000 0.228 43 P C -0.141 177.186 177.300 0.044 0.000 1.151 43 P CA 0.513 63.643 63.100 0.050 0.000 0.770 43 P CB -0.064 31.662 31.700 0.042 0.000 0.786 44 A N -0.371 122.474 122.820 0.043 0.000 2.343 44 A HA 0.581 4.901 4.320 0.000 0.000 0.316 44 A C -0.047 177.560 177.584 0.038 0.000 1.104 44 A CA -0.369 51.694 52.037 0.044 0.000 0.768 44 A CB 1.155 20.181 19.000 0.044 0.000 1.213 44 A HN -0.051 nan 8.150 nan 0.000 0.456 45 S N 0.823 116.549 115.700 0.042 0.000 2.565 45 S HA 0.686 5.156 4.470 0.000 0.000 0.290 45 S C 0.077 174.706 174.600 0.048 0.000 1.150 45 S CA -0.626 57.596 58.200 0.037 0.000 1.058 45 S CB 1.216 64.438 63.200 0.036 0.000 1.032 45 S HN 0.679 nan 8.310 nan 0.000 0.510 46 R N 2.514 123.043 120.500 0.048 0.000 2.576 46 R HA 0.417 4.757 4.340 0.000 0.000 0.283 46 R C -1.265 175.081 176.300 0.076 0.000 1.493 46 R CA -0.210 55.927 56.100 0.062 0.000 1.170 46 R CB 0.008 30.342 30.300 0.058 0.000 1.189 46 R HN 0.626 nan 8.270 nan 0.000 0.542 47 I N 1.716 122.334 120.570 0.079 0.000 2.713 47 I HA 0.609 4.779 4.170 0.000 0.000 0.300 47 I C 0.750 176.929 176.117 0.103 0.000 1.009 47 I CA -0.520 60.834 61.300 0.091 0.000 1.305 47 I CB 1.809 39.854 38.000 0.075 0.000 1.430 47 I HN 0.678 nan 8.210 nan 0.000 0.546 48 G N 2.572 111.450 108.800 0.129 0.000 2.703 48 G HA2 0.545 4.505 3.960 0.000 0.000 0.294 48 G HA3 0.545 4.505 3.960 0.000 0.000 0.294 48 G C -1.841 173.118 174.900 0.099 0.000 1.451 48 G CA -0.379 44.763 45.100 0.070 0.000 0.869 48 G HN 0.312 nan 8.290 nan 0.000 0.516 49 V N 1.664 121.574 119.914 -0.006 0.000 2.304 49 V HA 0.428 4.548 4.120 0.000 0.000 0.278 49 V C -0.800 175.257 176.094 -0.063 0.000 1.018 49 V CA -0.594 61.716 62.300 0.017 0.000 0.814 49 V CB 0.287 32.073 31.823 -0.062 0.000 1.021 49 V HN 0.509 nan 8.190 nan 0.000 0.440 50 F N 5.320 125.269 119.950 -0.002 0.000 2.384 50 F HA 0.665 5.192 4.527 0.000 0.000 0.338 50 F C 0.372 176.128 175.800 -0.074 0.000 1.103 50 F CA -0.498 57.500 58.000 -0.003 0.000 1.157 50 F CB 0.988 39.994 39.000 0.010 0.000 1.167 50 F HN 0.235 nan 8.300 nan 0.000 0.529 51 I N 1.831 122.426 120.570 0.043 0.000 2.827 51 I HA 0.251 4.421 4.170 0.000 0.000 0.298 51 I C -0.890 175.201 176.117 -0.044 0.000 1.235 51 I CA -1.123 60.114 61.300 -0.106 0.000 1.021 51 I CB 2.505 40.243 38.000 -0.438 0.000 1.259 51 I HN 0.395 nan 8.210 nan 0.000 0.427 52 K N 4.525 124.889 120.400 -0.060 0.000 2.142 52 K HA 0.676 4.996 4.320 0.000 0.000 0.250 52 K C -0.480 175.988 176.600 -0.220 0.000 1.148 52 K CA -0.119 56.154 56.287 -0.024 0.000 1.040 52 K CB 0.690 33.209 32.500 0.032 0.000 1.569 52 K HN 0.653 nan 8.250 nan 0.000 0.361 53 A N 1.264 124.007 122.820 -0.128 0.000 2.564 53 A HA 0.949 5.269 4.320 0.000 0.000 0.288 53 A C -0.428 177.260 177.584 0.173 0.000 1.164 53 A CA -0.422 51.504 52.037 -0.185 0.000 0.712 53 A CB 1.994 21.074 19.000 0.134 0.000 1.303 53 A HN 0.585 nan 8.150 nan 0.000 0.418 54 G N -1.441 107.608 108.800 0.415 0.000 2.352 54 G HA2 0.507 4.467 3.960 0.000 0.000 0.302 54 G HA3 0.507 4.467 3.960 0.000 0.000 0.302 54 G C 0.528 175.674 174.900 0.411 0.000 1.370 54 G CA 0.652 45.975 45.100 0.372 0.000 0.918 54 G HN 1.914 nan 8.290 nan 0.000 0.610 55 S N -0.372 115.436 115.700 0.180 0.000 2.465 55 S HA -0.175 4.295 4.470 0.000 0.000 0.241 55 S C 2.055 176.740 174.600 0.141 0.000 1.000 55 S CA 1.594 59.860 58.200 0.111 0.000 0.964 55 S CB -0.220 62.981 63.200 0.002 0.000 0.763 55 S HN 0.855 nan 8.310 nan 0.000 0.512 56 R N 0.474 121.067 120.500 0.154 0.000 2.091 56 R HA -0.144 4.196 4.340 0.000 0.000 0.238 56 R C 1.204 177.472 176.300 -0.054 0.000 1.136 56 R CA 1.676 57.767 56.100 -0.016 0.000 0.959 56 R CB -0.401 29.839 30.300 -0.099 0.000 0.856 56 R HN 0.565 nan 8.270 nan 0.000 0.437 57 Y N 0.842 121.219 120.300 0.128 0.000 2.529 57 Y HA 0.184 4.734 4.550 0.000 0.000 0.290 57 Y C 0.288 176.307 175.900 0.199 0.000 1.177 57 Y CA 0.008 58.188 58.100 0.133 0.000 1.305 57 Y CB -0.017 38.493 38.460 0.083 0.000 1.047 57 Y HN 0.093 nan 8.280 nan 0.000 0.522 58 E N 0.159 120.559 120.200 0.333 0.000 2.374 58 E HA 0.287 4.638 4.350 0.000 0.000 0.260 58 E C 0.443 177.122 176.600 0.133 0.000 1.101 58 E CA -0.014 56.532 56.400 0.244 0.000 0.907 58 E CB 0.844 30.628 29.700 0.139 0.000 1.014 58 E HN 0.170 nan 8.360 nan 0.000 0.427 59 T N -2.322 112.298 114.554 0.110 0.000 2.888 59 T HA 0.173 4.523 4.350 0.000 0.000 0.288 59 T C 1.101 175.842 174.700 0.069 0.000 1.063 59 T CA -0.519 61.625 62.100 0.073 0.000 1.010 59 T CB 1.391 70.300 68.868 0.068 0.000 1.214 59 T HN 0.350 nan 8.240 nan 0.000 0.533 60 T N 0.497 115.087 114.554 0.061 0.000 2.649 60 T HA -0.225 4.125 4.350 0.000 0.000 0.268 60 T C 2.222 176.978 174.700 0.092 0.000 1.036 60 T CA 2.757 64.904 62.100 0.079 0.000 1.157 60 T CB -1.210 67.695 68.868 0.061 0.000 0.861 60 T HN 0.853 nan 8.240 nan 0.000 0.445 61 A N 2.244 125.109 122.820 0.075 0.000 1.948 61 A HA -0.139 4.182 4.320 0.000 0.000 0.220 61 A C 1.733 179.352 177.584 0.058 0.000 1.177 61 A CA 2.104 54.184 52.037 0.072 0.000 0.636 61 A CB -0.460 18.579 19.000 0.064 0.000 0.815 61 A HN 0.799 nan 8.150 nan 0.000 0.449 62 N N -0.494 118.238 118.700 0.053 0.000 2.351 62 N HA 0.219 4.959 4.740 0.000 0.000 0.254 62 N C -0.411 175.084 175.510 -0.024 0.000 1.241 62 N CA -0.375 52.686 53.050 0.019 0.000 0.883 62 N CB -0.723 37.800 38.487 0.059 0.000 1.202 62 N HN 0.358 nan 8.380 nan 0.000 0.512 63 L N 0.411 121.623 121.223 -0.018 0.000 2.573 63 L HA 0.116 4.456 4.340 0.000 0.000 0.290 63 L C 1.624 178.423 176.870 -0.118 0.000 1.247 63 L CA 1.411 56.223 54.840 -0.047 0.000 0.876 63 L CB 0.057 42.096 42.059 -0.032 0.000 1.123 63 L HN 0.524 nan 8.230 nan 0.000 0.505 64 G N 1.074 109.812 108.800 -0.104 0.000 2.245 64 G HA2 -0.390 3.570 3.960 0.000 0.000 0.264 64 G HA3 -0.390 3.570 3.960 0.000 0.000 0.264 64 G C 1.000 175.790 174.900 -0.184 0.000 0.985 64 G CA 0.847 45.879 45.100 -0.113 0.000 0.625 64 G HN 0.715 nan 8.290 nan 0.000 0.536 65 T N 0.283 114.690 114.554 -0.244 0.000 2.759 65 T HA 0.093 4.443 4.350 0.000 0.000 0.269 65 T C 2.666 177.056 174.700 -0.516 0.000 1.042 65 T CA 2.783 64.666 62.100 -0.362 0.000 1.140 65 T CB -0.434 68.229 68.868 -0.342 0.000 0.864 65 T HN 1.365 nan 8.240 nan 0.000 0.455 66 A N -0.332 122.144 122.820 -0.574 0.000 1.968 66 A HA -0.036 4.284 4.320 0.000 0.000 0.217 66 A C 2.076 179.534 177.584 -0.209 0.000 1.169 66 A CA 1.862 53.569 52.037 -0.550 0.000 0.638 66 A CB -0.981 17.780 19.000 -0.399 0.000 0.812 66 A HN 0.868 nan 8.150 nan 0.000 0.446 67 H N -1.035 117.875 119.070 -0.267 0.000 2.299 67 H HA -0.119 4.437 4.556 0.000 0.000 0.302 67 H C 2.022 177.235 175.328 -0.192 0.000 1.078 67 H CA 1.448 57.368 56.048 -0.213 0.000 1.323 67 H CB -0.069 29.588 29.762 -0.175 0.000 1.381 67 H HN 0.343 nan 8.280 nan 0.000 0.498 68 L N 1.010 122.090 121.223 -0.238 0.000 2.079 68 L HA -0.146 4.195 4.340 0.000 0.000 0.210 68 L C 2.333 179.064 176.870 -0.231 0.000 1.081 68 L CA 1.220 55.877 54.840 -0.304 0.000 0.752 68 L CB -0.865 40.994 42.059 -0.333 0.000 0.896 68 L HN 0.406 nan 8.230 nan 0.000 0.433 69 L N -0.133 120.942 121.223 -0.247 0.000 2.083 69 L HA -0.191 4.150 4.340 0.000 0.000 0.209 69 L C 2.720 179.576 176.870 -0.025 0.000 1.083 69 L CA 2.034 56.765 54.840 -0.182 0.000 0.752 69 L CB -0.795 41.141 42.059 -0.204 0.000 0.899 69 L HN 0.406 nan 8.230 nan 0.000 0.433 70 R N -0.631 119.846 120.500 -0.040 0.000 2.091 70 R HA -0.142 4.198 4.340 0.000 0.000 0.238 70 R C 2.110 178.365 176.300 -0.075 0.000 1.136 70 R CA 1.896 57.955 56.100 -0.068 0.000 0.959 70 R CB -0.352 29.913 30.300 -0.058 0.000 0.856 70 R HN 0.496 nan 8.270 nan 0.000 0.437 71 L N -0.031 121.163 121.223 -0.049 0.000 2.395 71 L HA 0.100 4.440 4.340 0.000 0.000 0.218 71 L C 2.115 178.960 176.870 -0.042 0.000 1.130 71 L CA 0.523 55.331 54.840 -0.053 0.000 0.826 71 L CB -0.156 41.859 42.059 -0.073 0.000 0.941 71 L HN 0.269 nan 8.230 nan 0.000 0.451 72 A N -0.106 122.700 122.820 -0.022 0.000 2.238 72 A HA -0.027 4.293 4.320 0.000 0.000 0.208 72 A C 2.314 179.963 177.584 0.108 0.000 1.177 72 A CA 0.822 52.883 52.037 0.039 0.000 0.804 72 A CB -0.353 18.678 19.000 0.051 0.000 0.823 72 A HN 0.454 nan 8.150 nan 0.000 0.482 73 S N 1.381 117.132 115.700 0.084 0.000 2.402 73 S HA -0.118 4.352 4.470 0.000 0.000 0.233 73 S C -0.253 174.389 174.600 0.070 0.000 1.030 73 S CA 1.463 59.735 58.200 0.120 0.000 1.003 73 S CB -1.363 61.861 63.200 0.041 0.000 0.813 73 S HN 0.624 nan 8.310 nan 0.000 0.477 74 P HA 0.283 nan 4.420 nan 0.000 0.255 74 P C 0.335 177.639 177.300 0.008 0.000 1.248 74 P CA -0.023 63.077 63.100 -0.001 0.000 0.807 74 P CB -0.050 31.637 31.700 -0.022 0.000 1.150 75 L N 0.761 121.999 121.223 0.025 0.000 2.476 75 L HA 0.116 4.456 4.340 0.000 0.000 0.264 75 L C 1.466 178.332 176.870 -0.007 0.000 1.224 75 L CA -0.150 54.699 54.840 0.014 0.000 0.821 75 L CB -0.064 42.017 42.059 0.037 0.000 1.101 75 L HN 0.005 nan 8.230 nan 0.000 0.488 76 T N -1.280 113.264 114.554 -0.015 0.000 2.900 76 T HA 0.300 4.650 4.350 0.000 0.000 0.307 76 T C 0.114 174.776 174.700 -0.063 0.000 1.065 76 T CA -0.431 61.662 62.100 -0.011 0.000 1.105 76 T CB 0.955 69.836 68.868 0.021 0.000 0.979 76 T HN 0.798 nan 8.240 nan 0.000 0.544 77 T N -0.064 114.465 114.554 -0.041 0.000 2.807 77 T HA 0.490 4.840 4.350 0.000 0.000 0.277 77 T C 0.903 175.575 174.700 -0.047 0.000 1.006 77 T CA -1.177 60.877 62.100 -0.077 0.000 1.006 77 T CB 1.407 70.242 68.868 -0.055 0.000 1.274 77 T HN 0.576 nan 8.240 nan 0.000 0.569 78 K N -0.305 120.060 120.400 -0.058 0.000 2.288 78 K HA 0.136 4.456 4.320 0.000 0.000 0.201 78 K C 2.042 178.625 176.600 -0.028 0.000 1.048 78 K CA 1.003 57.267 56.287 -0.039 0.000 0.956 78 K CB -0.271 32.202 32.500 -0.046 0.000 0.746 78 K HN 0.735 nan 8.250 nan 0.000 0.461 79 G N 0.193 108.974 108.800 -0.033 0.000 2.709 79 G HA2 0.279 4.239 3.960 0.000 0.000 0.208 79 G HA3 0.279 4.239 3.960 0.000 0.000 0.208 79 G C -0.018 174.889 174.900 0.012 0.000 1.129 79 G CA 0.224 45.304 45.100 -0.034 0.000 0.793 79 G HN 0.272 nan 8.290 nan 0.000 0.524 80 A N 0.165 123.014 122.820 0.050 0.000 2.515 80 A HA 0.704 5.025 4.320 0.000 0.000 0.298 80 A C -0.064 177.576 177.584 0.092 0.000 1.059 80 A CA -0.068 52.039 52.037 0.116 0.000 0.698 80 A CB 1.315 20.465 19.000 0.249 0.000 1.289 80 A HN 0.728 nan 8.150 nan 0.000 0.404 81 S N 0.741 116.508 115.700 0.112 0.000 2.610 81 S HA 0.405 4.875 4.470 0.000 0.000 0.273 81 S C 1.279 175.936 174.600 0.095 0.000 1.274 81 S CA 0.340 58.608 58.200 0.112 0.000 1.023 81 S CB 1.419 64.715 63.200 0.159 0.000 0.962 81 S HN 1.489 nan 8.310 nan 0.000 0.523 82 S N 1.104 116.858 115.700 0.089 0.000 2.389 82 S HA -0.213 4.257 4.470 0.000 0.000 0.231 82 S C 1.415 176.053 174.600 0.064 0.000 1.052 82 S CA 1.935 60.172 58.200 0.061 0.000 1.053 82 S CB -0.962 62.286 63.200 0.080 0.000 0.886 82 S HN 0.753 nan 8.310 nan 0.000 0.456 83 F N 2.144 122.085 119.950 -0.015 0.000 2.075 83 F HA 0.002 4.529 4.527 0.000 0.000 0.297 83 F C 2.492 178.258 175.800 -0.057 0.000 1.113 83 F CA 2.100 60.085 58.000 -0.026 0.000 1.218 83 F CB -0.602 38.396 39.000 -0.004 0.000 0.984 83 F HN 0.142 nan 8.300 nan 0.000 0.472 84 R N 0.396 120.846 120.500 -0.084 0.000 2.148 84 R HA -0.065 4.275 4.340 0.000 0.000 0.223 84 R C 2.292 178.342 176.300 -0.417 0.000 1.088 84 R CA 1.457 57.421 56.100 -0.228 0.000 0.985 84 R CB -0.368 29.974 30.300 0.071 0.000 0.880 84 R HN 0.445 nan 8.270 nan 0.000 0.451 85 I N -0.181 120.173 120.570 -0.359 0.000 2.179 85 I HA -0.275 3.895 4.170 0.000 0.000 0.242 85 I C 1.923 177.686 176.117 -0.590 0.000 1.088 85 I CA 1.606 62.547 61.300 -0.598 0.000 1.357 85 I CB -0.333 37.527 38.000 -0.234 0.000 1.051 85 I HN 0.222 nan 8.210 nan 0.000 0.409 86 T N 0.201 114.525 114.554 -0.384 0.000 2.770 86 T HA -0.070 4.280 4.350 0.000 0.000 0.263 86 T C 2.071 176.551 174.700 -0.367 0.000 1.039 86 T CA 0.869 62.780 62.100 -0.315 0.000 1.142 86 T CB -0.081 68.659 68.868 -0.213 0.000 0.868 86 T HN 0.141 nan 8.240 nan 0.000 0.435 87 R N 0.928 121.129 120.500 -0.498 0.000 2.081 87 R HA 0.055 4.395 4.340 0.000 0.000 0.235 87 R C 2.769 178.862 176.300 -0.345 0.000 1.131 87 R CA 1.420 57.237 56.100 -0.471 0.000 0.960 87 R CB -1.411 28.426 30.300 -0.771 0.000 0.856 87 R HN 0.493 nan 8.270 nan 0.000 0.436 88 G N 1.217 109.773 108.800 -0.405 0.000 2.459 88 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 88 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 88 G C 1.639 176.426 174.900 -0.188 0.000 1.183 88 G CA 0.664 45.612 45.100 -0.254 0.000 0.776 88 G HN 0.249 nan 8.290 nan 0.000 0.552 89 I N 0.524 120.882 120.570 -0.353 0.000 2.286 89 I HA -0.129 4.041 4.170 0.000 0.000 0.248 89 I C 2.708 178.752 176.117 -0.122 0.000 1.115 89 I CA 1.147 62.352 61.300 -0.159 0.000 1.392 89 I CB -0.228 37.665 38.000 -0.178 0.000 1.065 89 I HN 0.277 nan 8.210 nan 0.000 0.418 90 E N 0.876 120.982 120.200 -0.156 0.000 2.208 90 E HA -0.123 4.228 4.350 0.000 0.000 0.193 90 E C 2.325 178.859 176.600 -0.109 0.000 0.988 90 E CA 0.892 57.221 56.400 -0.118 0.000 0.828 90 E CB -0.080 29.547 29.700 -0.123 0.000 0.763 90 E HN 0.482 nan 8.360 nan 0.000 0.478 91 A N 1.378 124.124 122.820 -0.123 0.000 1.986 91 A HA -0.142 4.178 4.320 0.000 0.000 0.220 91 A C 2.057 179.556 177.584 -0.141 0.000 1.171 91 A CA 1.563 53.535 52.037 -0.108 0.000 0.640 91 A CB -0.339 18.607 19.000 -0.090 0.000 0.811 91 A HN 0.207 nan 8.150 nan 0.000 0.451 92 V N -4.531 115.269 119.914 -0.189 0.000 2.843 92 V HA 0.629 4.749 4.120 0.000 0.000 0.366 92 V C 0.909 176.897 176.094 -0.176 0.000 1.283 92 V CA 0.043 62.138 62.300 -0.341 0.000 1.303 92 V CB -0.859 30.537 31.823 -0.712 0.000 1.418 92 V HN 1.334 nan 8.190 nan 0.000 0.598 93 G N 0.303 109.049 108.800 -0.090 0.000 2.309 93 G HA2 -0.196 3.764 3.960 0.000 0.000 0.286 93 G HA3 -0.196 3.764 3.960 0.000 0.000 0.286 93 G C 0.635 175.528 174.900 -0.012 0.000 1.002 93 G CA 0.557 45.637 45.100 -0.034 0.000 0.786 93 G HN 1.431 nan 8.290 nan 0.000 0.511 94 G N -0.944 107.842 108.800 -0.024 0.000 2.557 94 G HA2 0.795 4.755 3.960 0.000 0.000 0.292 94 G HA3 0.795 4.755 3.960 0.000 0.000 0.292 94 G C 0.225 175.124 174.900 -0.002 0.000 1.237 94 G CA 0.636 45.741 45.100 0.008 0.000 0.978 94 G HN 1.674 nan 8.290 nan 0.000 0.498 95 S N -1.757 113.952 115.700 0.016 0.000 2.588 95 S HA 0.705 5.175 4.470 0.000 0.000 0.275 95 S C -1.473 173.136 174.600 0.015 0.000 1.130 95 S CA -0.784 57.419 58.200 0.004 0.000 0.855 95 S CB 2.025 65.235 63.200 0.015 0.000 1.116 95 S HN 1.207 nan 8.310 nan 0.000 0.472 96 L N 1.737 122.955 121.223 -0.008 0.000 2.476 96 L HA 0.836 5.177 4.340 0.000 0.000 0.269 96 L C -0.865 175.973 176.870 -0.052 0.000 0.965 96 L CA 0.250 55.089 54.840 -0.002 0.000 0.845 96 L CB 1.806 43.864 42.059 -0.002 0.000 1.259 96 L HN 1.175 nan 8.230 nan 0.000 0.403 97 S N 2.996 118.651 115.700 -0.075 0.000 2.651 97 S HA 0.945 5.416 4.470 0.000 0.000 0.279 97 S C -1.333 173.064 174.600 -0.337 0.000 1.148 97 S CA -0.803 57.255 58.200 -0.237 0.000 0.837 97 S CB 2.021 65.035 63.200 -0.311 0.000 1.138 97 S HN 0.491 nan 8.310 nan 0.000 0.478 98 V N 1.949 121.531 119.914 -0.554 0.000 2.569 98 V HA 0.496 4.616 4.120 0.000 0.000 0.301 98 V C -1.842 173.917 176.094 -0.558 0.000 1.044 98 V CA -0.549 61.413 62.300 -0.563 0.000 0.874 98 V CB 0.972 32.365 31.823 -0.716 0.000 1.002 98 V HN 0.900 nan 8.190 nan 0.000 0.424 99 Y N 2.105 122.280 120.300 -0.209 0.000 2.446 99 Y HA 0.820 5.370 4.550 0.000 0.000 0.338 99 Y C 0.571 176.401 175.900 -0.117 0.000 1.055 99 Y CA -0.734 57.287 58.100 -0.133 0.000 1.101 99 Y CB 2.332 40.737 38.460 -0.091 0.000 1.221 99 Y HN 0.709 nan 8.280 nan 0.000 0.460 100 S N -0.503 115.235 115.700 0.064 0.000 2.550 100 S HA 0.807 5.277 4.470 0.000 0.000 0.270 100 S C -0.758 173.861 174.600 0.032 0.000 1.145 100 S CA -0.801 57.421 58.200 0.037 0.000 0.852 100 S CB 1.708 64.903 63.200 -0.008 0.000 1.119 100 S HN 0.769 nan 8.310 nan 0.000 0.465 101 T N -0.978 113.619 114.554 0.071 0.000 2.807 101 T HA 0.555 4.905 4.350 0.000 0.000 0.277 101 T C 0.941 175.690 174.700 0.082 0.000 1.006 101 T CA -1.196 60.960 62.100 0.092 0.000 1.006 101 T CB 1.005 69.978 68.868 0.176 0.000 1.274 101 T HN 0.593 nan 8.240 nan 0.000 0.569 102 R N 0.874 121.422 120.500 0.081 0.000 2.200 102 R HA -0.058 4.282 4.340 0.000 0.000 0.234 102 R C 1.550 177.909 176.300 0.099 0.000 1.127 102 R CA 1.715 57.824 56.100 0.014 0.000 0.989 102 R CB -0.282 29.941 30.300 -0.129 0.000 0.869 102 R HN 0.921 nan 8.270 nan 0.000 0.459 103 E N 0.820 121.123 120.200 0.172 0.000 2.676 103 E HA 0.088 4.438 4.350 0.000 0.000 0.222 103 E C -0.419 176.333 176.600 0.254 0.000 0.968 103 E CA -0.382 56.176 56.400 0.264 0.000 1.090 103 E CB 0.438 30.277 29.700 0.232 0.000 1.066 103 E HN 0.158 nan 8.360 nan 0.000 0.496 104 K N 0.688 121.205 120.400 0.195 0.000 2.542 104 K HA 0.512 4.833 4.320 0.000 0.000 0.259 104 K C -1.402 175.274 176.600 0.126 0.000 0.932 104 K CA -0.789 55.593 56.287 0.158 0.000 0.820 104 K CB 2.018 34.624 32.500 0.176 0.000 1.345 104 K HN -0.045 nan 8.250 nan 0.000 0.432 105 M N 2.253 121.911 119.600 0.097 0.000 2.259 105 M HA 0.320 4.800 4.480 0.000 0.000 0.304 105 M C -1.252 175.077 176.300 0.049 0.000 1.019 105 M CA -0.624 54.730 55.300 0.091 0.000 0.922 105 M CB 2.706 35.419 32.600 0.188 0.000 1.600 105 M HN 0.721 nan 8.290 nan 0.000 0.433 106 T N 2.362 116.907 114.554 -0.014 0.000 2.809 106 T HA 0.515 4.865 4.350 0.000 0.000 0.284 106 T C -1.310 173.362 174.700 -0.047 0.000 0.992 106 T CA -0.469 61.532 62.100 -0.166 0.000 0.957 106 T CB 0.584 69.195 68.868 -0.430 0.000 0.942 106 T HN 0.295 nan 8.240 nan 0.000 0.439 107 Y N 2.625 122.817 120.300 -0.181 0.000 2.417 107 Y HA 0.483 5.033 4.550 0.000 0.000 0.336 107 Y C 0.747 176.604 175.900 -0.072 0.000 0.961 107 Y CA -1.383 56.673 58.100 -0.073 0.000 1.215 107 Y CB 0.441 38.881 38.460 -0.033 0.000 1.120 107 Y HN 0.834 nan 8.280 nan 0.000 0.499 108 C N 1.799 121.156 119.300 0.094 0.000 2.614 108 C HA 0.992 5.452 4.460 0.000 0.000 0.320 108 C C -0.115 174.936 174.990 0.101 0.000 1.200 108 C CA -1.325 57.744 59.018 0.085 0.000 1.700 108 C CB 0.636 28.413 27.740 0.062 0.000 2.275 108 C HN 0.658 nan 8.230 nan 0.000 0.492 109 V N -1.003 118.968 119.914 0.095 0.000 2.656 109 V HA 0.745 4.865 4.120 0.000 0.000 0.307 109 V C -0.794 175.350 176.094 0.083 0.000 1.051 109 V CA -0.351 62.003 62.300 0.090 0.000 0.893 109 V CB 1.657 33.541 31.823 0.102 0.000 0.999 109 V HN 1.006 nan 8.190 nan 0.000 0.426 110 E N 2.356 122.601 120.200 0.075 0.000 2.238 110 E HA 0.795 5.146 4.350 0.000 0.000 0.267 110 E C -0.973 175.670 176.600 0.071 0.000 0.887 110 E CA -0.413 56.029 56.400 0.070 0.000 0.769 110 E CB 2.320 32.059 29.700 0.064 0.000 1.187 110 E HN 1.238 nan 8.360 nan 0.000 0.416 111 C N -0.108 119.239 119.300 0.079 0.000 3.216 111 C HA 0.454 4.914 4.460 0.000 0.000 0.346 111 C C -1.166 173.889 174.990 0.109 0.000 1.384 111 C CA -1.130 57.947 59.018 0.100 0.000 1.208 111 C CB -0.264 27.551 27.740 0.125 0.000 1.483 111 C HN 0.730 nan 8.230 nan 0.000 0.453 112 L N 2.419 123.733 121.223 0.151 0.000 2.416 112 L HA 0.344 4.684 4.340 0.000 0.000 0.272 112 L C 1.945 178.852 176.870 0.061 0.000 1.161 112 L CA -0.255 54.651 54.840 0.111 0.000 0.845 112 L CB 0.335 42.477 42.059 0.139 0.000 1.119 112 L HN 0.844 nan 8.230 nan 0.000 0.464 113 R N 1.164 121.676 120.500 0.021 0.000 2.191 113 R HA -0.237 4.103 4.340 0.000 0.000 0.248 113 R C 0.935 177.200 176.300 -0.058 0.000 1.127 113 R CA 2.134 58.232 56.100 -0.003 0.000 0.943 113 R CB -0.432 29.869 30.300 0.003 0.000 0.891 113 R HN 0.695 nan 8.270 nan 0.000 0.439 114 D N -0.339 119.958 120.400 -0.171 0.000 2.407 114 D HA -0.087 4.553 4.640 0.000 0.000 0.234 114 D C 0.864 176.915 176.300 -0.416 0.000 1.029 114 D CA 0.994 54.816 54.000 -0.297 0.000 0.937 114 D CB -0.035 40.536 40.800 -0.382 0.000 0.882 114 D HN 0.452 nan 8.370 nan 0.000 0.531 115 H N -1.364 117.726 119.070 0.033 0.000 3.058 115 H HA 0.151 4.707 4.556 0.000 0.000 0.266 115 H C 2.053 177.405 175.328 0.039 0.000 1.135 115 H CA -0.085 55.986 56.048 0.037 0.000 1.174 115 H CB 0.501 30.288 29.762 0.043 0.000 1.581 115 H HN -0.044 nan 8.280 nan 0.000 0.553 116 V N 1.176 121.155 119.914 0.109 0.000 2.317 116 V HA -0.289 3.831 4.120 0.000 0.000 0.251 116 V C 2.029 178.168 176.094 0.075 0.000 1.065 116 V CA 2.157 64.508 62.300 0.084 0.000 1.049 116 V CB -0.142 31.709 31.823 0.048 0.000 0.651 116 V HN 0.391 nan 8.190 nan 0.000 0.450 117 D N -0.083 120.356 120.400 0.066 0.000 2.104 117 D HA -0.148 4.492 4.640 0.000 0.000 0.194 117 D C 2.207 178.526 176.300 0.032 0.000 0.994 117 D CA 2.066 56.099 54.000 0.055 0.000 0.830 117 D CB -0.347 40.483 40.800 0.050 0.000 0.959 117 D HN 0.470 nan 8.370 nan 0.000 0.452 118 T N 1.272 115.860 114.554 0.056 0.000 2.569 118 T HA -0.132 4.218 4.350 0.000 0.000 0.263 118 T C 2.308 176.996 174.700 -0.021 0.000 1.074 118 T CA 1.095 63.208 62.100 0.021 0.000 1.176 118 T CB -0.680 68.253 68.868 0.107 0.000 0.863 118 T HN -0.060 nan 8.240 nan 0.000 0.410 119 V N 1.266 121.243 119.914 0.105 0.000 2.453 119 V HA -0.235 3.885 4.120 0.000 0.000 0.252 119 V C 2.471 178.623 176.094 0.097 0.000 1.068 119 V CA 1.865 64.269 62.300 0.174 0.000 1.070 119 V CB -0.633 31.283 31.823 0.154 0.000 0.664 119 V HN 0.376 nan 8.190 nan 0.000 0.461 120 M N 0.147 119.769 119.600 0.036 0.000 2.117 120 M HA -0.185 4.296 4.480 0.000 0.000 0.262 120 M C 2.124 178.402 176.300 -0.037 0.000 1.065 120 M CA 2.205 57.526 55.300 0.034 0.000 1.114 120 M CB -0.650 31.988 32.600 0.064 0.000 1.361 120 M HN 0.496 nan 8.290 nan 0.000 0.408 121 E N -1.106 118.980 120.200 -0.190 0.000 2.097 121 E HA -0.274 4.076 4.350 0.000 0.000 0.196 121 E C 1.846 178.272 176.600 -0.291 0.000 1.000 121 E CA 2.022 58.222 56.400 -0.333 0.000 0.804 121 E CB -0.431 28.943 29.700 -0.543 0.000 0.740 121 E HN 0.727 nan 8.360 nan 0.000 0.454 122 Y N -0.024 120.268 120.300 -0.012 0.000 2.133 122 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 122 Y C 2.460 178.365 175.900 0.008 0.000 1.134 122 Y CA 0.597 58.691 58.100 -0.009 0.000 1.133 122 Y CB -0.337 38.119 38.460 -0.006 0.000 0.987 122 Y HN 0.149 nan 8.280 nan 0.000 0.502 123 L N 0.160 121.482 121.223 0.165 0.000 2.043 123 L HA -0.234 4.106 4.340 0.000 0.000 0.212 123 L C 2.186 179.092 176.870 0.060 0.000 1.075 123 L CA 1.449 56.362 54.840 0.121 0.000 0.752 123 L CB -0.921 41.201 42.059 0.106 0.000 0.891 123 L HN 0.282 nan 8.230 nan 0.000 0.432 124 L N -0.141 121.101 121.223 0.033 0.000 1.955 124 L HA -0.252 4.088 4.340 0.000 0.000 0.213 124 L C 2.390 179.249 176.870 -0.019 0.000 1.072 124 L CA 2.020 56.863 54.840 0.005 0.000 0.755 124 L CB -0.973 41.076 42.059 -0.017 0.000 0.888 124 L HN 0.379 nan 8.230 nan 0.000 0.432 125 N N -0.509 118.175 118.700 -0.028 0.000 2.094 125 N HA -0.204 4.536 4.740 0.000 0.000 0.191 125 N C 1.816 177.313 175.510 -0.022 0.000 1.023 125 N CA 1.945 54.977 53.050 -0.029 0.000 0.857 125 N CB -0.342 38.144 38.487 -0.002 0.000 1.013 125 N HN 0.281 nan 8.380 nan 0.000 0.426 126 V N 1.012 120.940 119.914 0.023 0.000 2.343 126 V HA -0.191 3.929 4.120 0.000 0.000 0.247 126 V C 2.511 178.590 176.094 -0.025 0.000 1.051 126 V CA 2.200 64.522 62.300 0.036 0.000 1.036 126 V CB -0.899 31.011 31.823 0.144 0.000 0.654 126 V HN 0.561 nan 8.190 nan 0.000 0.451 127 T N -2.801 111.699 114.554 -0.090 0.000 3.054 127 T HA -0.065 4.285 4.350 0.000 0.000 0.259 127 T C 1.512 176.218 174.700 0.010 0.000 1.092 127 T CA 1.330 63.347 62.100 -0.139 0.000 1.121 127 T CB -0.065 68.634 68.868 -0.282 0.000 0.912 127 T HN 0.601 nan 8.240 nan 0.000 0.489 128 T N -2.193 112.346 114.554 -0.023 0.000 2.958 128 T HA 0.612 4.962 4.350 0.000 0.000 0.256 128 T C 1.183 175.854 174.700 -0.048 0.000 0.983 128 T CA 0.182 62.278 62.100 -0.008 0.000 0.924 128 T CB 0.172 69.042 68.868 0.004 0.000 1.136 128 T HN 0.404 nan 8.240 nan 0.000 0.506 129 A N 2.742 125.512 122.820 -0.085 0.000 2.812 129 A HA 0.565 4.885 4.320 0.000 0.000 0.294 129 A C -2.735 174.739 177.584 -0.184 0.000 1.014 129 A CA -1.292 50.681 52.037 -0.107 0.000 1.024 129 A CB 0.276 19.228 19.000 -0.080 0.000 1.162 129 A HN 0.392 nan 8.150 nan 0.000 0.511 130 P HA 0.146 nan 4.420 nan 0.000 0.271 130 P C -0.075 176.865 177.300 -0.599 0.000 1.218 130 P CA 0.306 63.043 63.100 -0.605 0.000 0.780 130 P CB 1.324 32.360 31.700 -1.106 0.000 0.901 131 E N 1.135 121.046 120.200 -0.482 0.000 2.431 131 E HA 0.126 4.476 4.350 0.000 0.000 0.200 131 E C 0.059 176.568 176.600 -0.152 0.000 0.995 131 E CA -0.264 56.005 56.400 -0.218 0.000 0.915 131 E CB -0.248 29.375 29.700 -0.129 0.000 0.930 131 E HN 0.440 nan 8.360 nan 0.000 0.496 132 F N 2.160 121.992 119.950 -0.197 0.000 2.861 132 F HA -0.293 4.234 4.527 0.000 0.000 0.230 132 F C 0.153 175.801 175.800 -0.253 0.000 1.020 132 F CA -0.173 57.669 58.000 -0.262 0.000 0.852 132 F CB -1.392 37.350 39.000 -0.430 0.000 0.724 132 F HN -0.031 nan 8.300 nan 0.000 0.843 133 R N 0.631 120.977 120.500 -0.258 0.000 2.504 133 R HA -0.077 4.263 4.340 0.000 0.000 0.291 133 R C -1.374 174.527 176.300 -0.665 0.000 0.974 133 R CA -0.835 54.850 56.100 -0.692 0.000 1.077 133 R CB -0.042 29.515 30.300 -1.239 0.000 0.926 133 R HN 0.034 nan 8.270 nan 0.000 0.407 134 P HA -0.233 nan 4.420 nan 0.000 0.217 134 P C 0.846 178.088 177.300 -0.096 0.000 1.162 134 P CA 1.609 64.608 63.100 -0.168 0.000 0.901 134 P CB -0.094 31.627 31.700 0.035 0.000 0.793 135 W N 0.470 121.781 121.300 0.018 0.000 2.358 135 W HA -0.042 4.618 4.660 0.000 0.000 0.303 135 W C 1.791 178.314 176.519 0.007 0.000 1.208 135 W CA 0.908 58.258 57.345 0.008 0.000 1.274 135 W CB -1.638 27.826 29.460 0.006 0.000 1.138 135 W HN -0.026 nan 8.180 nan 0.000 0.515 136 E N 0.949 120.958 120.200 -0.318 0.000 2.077 136 E HA -0.198 4.153 4.350 0.000 0.000 0.193 136 E C 2.245 178.795 176.600 -0.084 0.000 0.989 136 E CA 1.944 58.268 56.400 -0.126 0.000 0.800 136 E CB -0.354 29.217 29.700 -0.215 0.000 0.746 136 E HN 0.218 nan 8.360 nan 0.000 0.452 137 V N 1.199 121.034 119.914 -0.133 0.000 2.358 137 V HA -0.240 3.880 4.120 0.000 0.000 0.246 137 V C 2.298 178.346 176.094 -0.078 0.000 1.047 137 V CA 2.143 64.375 62.300 -0.113 0.000 1.035 137 V CB -0.744 30.993 31.823 -0.144 0.000 0.658 137 V HN 0.347 nan 8.190 nan 0.000 0.452 138 T N -0.361 114.171 114.554 -0.036 0.000 2.720 138 T HA -0.224 4.126 4.350 0.000 0.000 0.268 138 T C 1.590 176.286 174.700 -0.007 0.000 1.037 138 T CA 1.840 63.934 62.100 -0.011 0.000 1.144 138 T CB -0.417 68.474 68.868 0.038 0.000 0.864 138 T HN 0.449 nan 8.240 nan 0.000 0.444 139 D N 0.534 120.944 120.400 0.017 0.000 2.178 139 D HA -0.010 4.630 4.640 0.000 0.000 0.201 139 D C 1.833 178.125 176.300 -0.012 0.000 0.980 139 D CA 0.344 54.355 54.000 0.018 0.000 0.842 139 D CB -0.266 40.566 40.800 0.053 0.000 0.948 139 D HN 0.157 nan 8.370 nan 0.000 0.472 140 L N 0.493 121.695 121.223 -0.034 0.000 2.131 140 L HA -0.032 4.308 4.340 0.000 0.000 0.206 140 L C 1.868 178.687 176.870 -0.085 0.000 1.087 140 L CA 1.448 56.254 54.840 -0.057 0.000 0.767 140 L CB -0.425 41.593 42.059 -0.070 0.000 0.917 140 L HN -0.021 nan 8.230 nan 0.000 0.441 141 Q N 0.291 120.032 119.800 -0.099 0.000 2.152 141 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 141 Q C -0.563 175.371 176.000 -0.109 0.000 0.985 141 Q CA 2.159 57.888 55.803 -0.125 0.000 0.863 141 Q CB -1.272 27.394 28.738 -0.119 0.000 0.904 141 Q HN 0.509 nan 8.270 nan 0.000 0.422 142 P HA -0.179 nan 4.420 nan 0.000 0.225 142 P C 0.977 178.237 177.300 -0.066 0.000 1.148 142 P CA 1.188 64.250 63.100 -0.064 0.000 0.779 142 P CB 0.113 31.788 31.700 -0.042 0.000 0.780 143 Q N 0.456 120.213 119.800 -0.071 0.000 2.170 143 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 143 Q C 2.224 178.181 176.000 -0.071 0.000 0.976 143 Q CA 1.203 56.970 55.803 -0.060 0.000 0.858 143 Q CB -1.240 27.463 28.738 -0.058 0.000 0.907 143 Q HN 0.198 nan 8.270 nan 0.000 0.433 144 L N -0.019 121.122 121.223 -0.137 0.000 2.081 144 L HA -0.269 4.071 4.340 0.000 0.000 0.212 144 L C 2.384 179.217 176.870 -0.062 0.000 1.080 144 L CA 1.676 56.402 54.840 -0.189 0.000 0.754 144 L CB -0.474 41.399 42.059 -0.310 0.000 0.893 144 L HN 0.190 nan 8.230 nan 0.000 0.433 145 K N -0.362 119.994 120.400 -0.072 0.000 2.026 145 K HA -0.155 4.165 4.320 0.000 0.000 0.208 145 K C 2.041 178.614 176.600 -0.045 0.000 1.048 145 K CA 1.519 57.768 56.287 -0.064 0.000 0.929 145 K CB -0.215 32.247 32.500 -0.064 0.000 0.713 145 K HN 0.091 nan 8.250 nan 0.000 0.439 146 V N 1.470 121.367 119.914 -0.029 0.000 2.237 146 V HA -0.275 3.845 4.120 0.000 0.000 0.245 146 V C 1.986 178.086 176.094 0.009 0.000 1.046 146 V CA 2.242 64.533 62.300 -0.014 0.000 1.007 146 V CB -0.556 31.260 31.823 -0.011 0.000 0.638 146 V HN 0.387 nan 8.190 nan 0.000 0.445 147 D N 0.057 120.485 120.400 0.046 0.000 2.133 147 D HA -0.267 4.373 4.640 0.000 0.000 0.192 147 D C 2.200 178.559 176.300 0.099 0.000 1.001 147 D CA 1.976 56.043 54.000 0.112 0.000 0.844 147 D CB -0.170 40.766 40.800 0.226 0.000 0.944 147 D HN 0.426 nan 8.370 nan 0.000 0.447 148 K N -0.522 119.931 120.400 0.088 0.000 2.097 148 K HA -0.034 4.286 4.320 0.000 0.000 0.205 148 K C 2.014 178.537 176.600 -0.128 0.000 1.050 148 K CA 1.116 57.361 56.287 -0.070 0.000 0.938 148 K CB -0.188 32.270 32.500 -0.071 0.000 0.718 148 K HN 0.130 nan 8.250 nan 0.000 0.442 149 A N 0.890 123.657 122.820 -0.089 0.000 1.933 149 A HA -0.122 4.198 4.320 0.000 0.000 0.218 149 A C 2.225 179.808 177.584 -0.001 0.000 1.175 149 A CA 1.807 53.808 52.037 -0.061 0.000 0.628 149 A CB -0.816 18.154 19.000 -0.049 0.000 0.814 149 A HN 0.304 nan 8.150 nan 0.000 0.444 150 V N -2.595 117.318 119.914 -0.002 0.000 2.453 150 V HA 0.037 4.157 4.120 0.000 0.000 0.247 150 V C 2.502 178.595 176.094 -0.002 0.000 1.048 150 V CA 1.631 63.934 62.300 0.004 0.000 1.049 150 V CB -1.397 30.430 31.823 0.007 0.000 0.672 150 V HN 0.487 nan 8.190 nan 0.000 0.457 151 A N 0.225 123.027 122.820 -0.030 0.000 1.877 151 A HA -0.079 4.241 4.320 0.000 0.000 0.216 151 A C 1.850 179.378 177.584 -0.094 0.000 1.186 151 A CA 1.955 53.926 52.037 -0.111 0.000 0.620 151 A CB -1.035 17.713 19.000 -0.420 0.000 0.822 151 A HN 0.560 nan 8.150 nan 0.000 0.443 152 F N 0.959 120.753 119.950 -0.259 0.000 2.773 152 F HA -0.033 4.494 4.527 0.000 0.000 0.299 152 F C 2.291 178.025 175.800 -0.111 0.000 1.204 152 F CA 0.683 58.576 58.000 -0.179 0.000 1.454 152 F CB -0.358 38.547 39.000 -0.159 0.000 1.117 152 F HN 0.392 nan 8.300 nan 0.000 0.590 153 Q N -0.895 118.919 119.800 0.023 0.000 2.297 153 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 153 Q C 0.562 176.527 176.000 -0.059 0.000 0.962 153 Q CA 0.624 56.423 55.803 -0.007 0.000 0.879 153 Q CB -0.096 28.637 28.738 -0.009 0.000 0.947 153 Q HN 0.171 nan 8.270 nan 0.000 0.462 154 S N 2.142 117.786 115.700 -0.094 0.000 2.430 154 S HA 0.143 4.613 4.470 0.000 0.000 0.289 154 S C -1.930 172.555 174.600 -0.192 0.000 1.143 154 S CA -1.139 56.990 58.200 -0.118 0.000 1.067 154 S CB 1.295 64.433 63.200 -0.103 0.000 0.964 154 S HN 0.025 nan 8.310 nan 0.000 0.485 155 P HA -0.185 nan 4.420 nan 0.000 0.218 155 P C 1.714 178.845 177.300 -0.282 0.000 1.148 155 P CA 0.696 63.577 63.100 -0.365 0.000 0.822 155 P CB 0.146 31.377 31.700 -0.783 0.000 0.784 156 Q N 0.129 119.825 119.800 -0.174 0.000 2.012 156 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 156 Q C 2.015 177.950 176.000 -0.109 0.000 1.009 156 Q CA 2.341 58.111 55.803 -0.054 0.000 0.866 156 Q CB -1.093 27.586 28.738 -0.099 0.000 0.945 156 Q HN 0.056 nan 8.270 nan 0.000 0.414 157 V N 0.617 120.399 119.914 -0.221 0.000 2.324 157 V HA -0.241 3.879 4.120 0.000 0.000 0.250 157 V C 2.205 178.015 176.094 -0.474 0.000 1.060 157 V CA 2.566 64.663 62.300 -0.338 0.000 1.042 157 V CB -1.033 30.483 31.823 -0.512 0.000 0.650 157 V HN 0.676 nan 8.190 nan 0.000 0.450 158 G N -0.517 107.947 108.800 -0.560 0.000 2.421 158 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 158 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 158 G C 1.725 176.557 174.900 -0.114 0.000 1.171 158 G CA 1.574 46.433 45.100 -0.402 0.000 0.775 158 G HN 0.754 nan 8.290 nan 0.000 0.543 159 V N -0.705 119.176 119.914 -0.056 0.000 2.515 159 V HA 0.029 4.149 4.120 0.000 0.000 0.250 159 V C 2.665 178.788 176.094 0.047 0.000 1.058 159 V CA 1.305 63.613 62.300 0.014 0.000 1.064 159 V CB -0.548 31.308 31.823 0.055 0.000 0.675 159 V HN 0.313 nan 8.190 nan 0.000 0.461 160 L N -0.363 120.896 121.223 0.059 0.000 2.141 160 L HA -0.055 4.285 4.340 0.000 0.000 0.209 160 L C 3.062 180.025 176.870 0.155 0.000 1.094 160 L CA 1.610 56.525 54.840 0.125 0.000 0.763 160 L CB -0.700 41.428 42.059 0.115 0.000 0.908 160 L HN 0.365 nan 8.230 nan 0.000 0.437 161 E N 0.370 120.601 120.200 0.051 0.000 2.031 161 E HA -0.174 4.176 4.350 0.000 0.000 0.193 161 E C 1.915 178.602 176.600 0.145 0.000 0.994 161 E CA 1.009 57.456 56.400 0.079 0.000 0.800 161 E CB -0.296 29.473 29.700 0.116 0.000 0.752 161 E HN 0.493 nan 8.360 nan 0.000 0.447 162 N N 1.067 119.838 118.700 0.119 0.000 2.166 162 N HA -0.143 4.597 4.740 0.000 0.000 0.186 162 N C 1.996 177.577 175.510 0.117 0.000 1.019 162 N CA 0.454 53.573 53.050 0.115 0.000 0.856 162 N CB -0.370 38.157 38.487 0.067 0.000 0.993 162 N HN 0.071 nan 8.380 nan 0.000 0.426 163 L N 1.295 122.588 121.223 0.117 0.000 1.955 163 L HA -0.185 4.155 4.340 0.000 0.000 0.213 163 L C 1.839 178.806 176.870 0.161 0.000 1.072 163 L CA 1.944 56.831 54.840 0.078 0.000 0.755 163 L CB -0.962 41.120 42.059 0.039 0.000 0.888 163 L HN 0.178 nan 8.230 nan 0.000 0.432 164 H N -0.680 118.473 119.070 0.138 0.000 2.457 164 H HA -0.028 4.528 4.556 0.000 0.000 0.297 164 H C 2.060 177.534 175.328 0.242 0.000 1.092 164 H CA 1.195 57.384 56.048 0.235 0.000 1.309 164 H CB -0.490 29.365 29.762 0.155 0.000 1.382 164 H HN 0.514 nan 8.280 nan 0.000 0.535 165 A N 0.131 123.132 122.820 0.302 0.000 2.016 165 A HA 0.149 4.470 4.320 0.000 0.000 0.217 165 A C 2.378 180.188 177.584 0.376 0.000 1.162 165 A CA 1.153 53.360 52.037 0.284 0.000 0.662 165 A CB -0.442 18.696 19.000 0.229 0.000 0.812 165 A HN 0.445 nan 8.150 nan 0.000 0.450 166 A N -0.644 122.304 122.820 0.212 0.000 1.997 166 A HA 0.480 4.800 4.320 0.000 0.000 0.212 166 A C 2.323 179.815 177.584 -0.152 0.000 1.178 166 A CA 1.207 53.239 52.037 -0.008 0.000 0.698 166 A CB -0.611 18.261 19.000 -0.214 0.000 0.842 166 A HN 0.805 nan 8.150 nan 0.000 0.458 167 A N -1.235 121.494 122.820 -0.152 0.000 1.929 167 A HA 0.282 4.602 4.320 0.000 0.000 0.216 167 A C 0.771 177.871 177.584 -0.807 0.000 1.176 167 A CA 0.808 52.487 52.037 -0.595 0.000 0.628 167 A CB -0.309 18.437 19.000 -0.423 0.000 0.816 167 A HN 0.481 nan 8.150 nan 0.000 0.444 168 Y N -2.252 118.020 120.300 -0.047 0.000 2.630 168 Y HA 0.524 5.074 4.550 0.000 0.000 0.337 168 Y C 0.992 176.953 175.900 0.102 0.000 1.051 168 Y CA -0.940 57.172 58.100 0.020 0.000 1.121 168 Y CB 1.560 40.025 38.460 0.008 0.000 1.299 168 Y HN -0.123 nan 8.280 nan 0.000 0.498 169 K N -0.316 120.197 120.400 0.188 0.000 2.370 169 K HA 0.202 4.522 4.320 0.000 0.000 0.194 169 K C -0.223 176.384 176.600 0.012 0.000 1.070 169 K CA 0.699 56.976 56.287 -0.016 0.000 0.998 169 K CB 0.728 33.173 32.500 -0.091 0.000 0.911 169 K HN 0.839 nan 8.250 nan 0.000 0.533 170 T N -4.307 110.296 114.554 0.081 0.000 2.681 170 T HA 0.632 4.982 4.350 0.000 0.000 0.296 170 T C 0.744 175.435 174.700 -0.014 0.000 1.157 170 T CA -0.395 61.721 62.100 0.027 0.000 1.025 170 T CB 1.566 70.440 68.868 0.010 0.000 1.441 170 T HN -0.025 nan 8.240 nan 0.000 0.504 171 A N 0.598 123.382 122.820 -0.060 0.000 2.821 171 A HA -0.267 4.053 4.320 0.000 0.000 0.370 171 A C 1.826 179.292 177.584 -0.196 0.000 1.684 171 A CA 2.566 54.521 52.037 -0.137 0.000 0.999 171 A CB -2.279 16.610 19.000 -0.184 0.000 1.490 171 A HN 1.117 nan 8.150 nan 0.000 0.672 172 L N -0.346 120.658 121.223 -0.365 0.000 2.456 172 L HA 0.034 4.374 4.340 0.000 0.000 0.224 172 L C 2.874 179.584 176.870 -0.265 0.000 1.148 172 L CA 0.939 55.461 54.840 -0.529 0.000 0.825 172 L CB -0.493 40.864 42.059 -1.170 0.000 0.937 172 L HN 0.738 nan 8.230 nan 0.000 0.450 173 A N -0.633 122.132 122.820 -0.092 0.000 2.014 173 A HA -0.063 4.257 4.320 0.000 0.000 0.218 173 A C 0.942 178.571 177.584 0.074 0.000 1.163 173 A CA 0.403 52.504 52.037 0.107 0.000 0.652 173 A CB -0.409 18.682 19.000 0.153 0.000 0.808 173 A HN 0.356 nan 8.150 nan 0.000 0.449 174 N N 1.460 120.167 118.700 0.011 0.000 2.412 174 N HA 0.147 4.888 4.740 0.000 0.000 0.258 174 N C -2.586 172.930 175.510 0.010 0.000 1.236 174 N CA -1.051 52.010 53.050 0.018 0.000 0.882 174 N CB 0.193 38.682 38.487 0.004 0.000 1.066 174 N HN 0.320 nan 8.380 nan 0.000 0.465 175 P HA -0.016 nan 4.420 nan 0.000 0.272 175 P C 0.742 178.035 177.300 -0.011 0.000 1.223 175 P CA -0.414 62.715 63.100 0.049 0.000 0.784 175 P CB 0.935 32.705 31.700 0.117 0.000 0.923 176 L N 1.915 123.109 121.223 -0.048 0.000 2.418 176 L HA 0.143 4.483 4.340 0.000 0.000 0.218 176 L C 0.219 176.806 176.870 -0.473 0.000 1.125 176 L CA 0.916 55.612 54.840 -0.240 0.000 0.835 176 L CB -0.775 41.104 42.059 -0.300 0.000 0.953 176 L HN 0.260 nan 8.230 nan 0.000 0.454 177 Y N -1.624 118.643 120.300 -0.054 0.000 2.364 177 Y HA 0.289 4.840 4.550 0.000 0.000 0.340 177 Y C 0.433 176.409 175.900 0.127 0.000 0.975 177 Y CA -1.038 57.024 58.100 -0.063 0.000 1.089 177 Y CB 0.976 39.468 38.460 0.055 0.000 1.192 177 Y HN -0.180 nan 8.280 nan 0.000 0.454 178 C N 8.028 127.622 119.300 0.491 0.000 2.298 178 C HA 0.048 4.509 4.460 0.000 0.000 0.395 178 C C -1.752 173.255 174.990 0.029 0.000 1.526 178 C CA -1.351 57.757 59.018 0.150 0.000 1.458 178 C CB -0.839 26.900 27.740 -0.002 0.000 2.506 178 C HN 0.519 nan 8.230 nan 0.000 0.604 179 P HA 0.100 nan 4.420 nan 0.000 0.268 179 P C 0.405 177.607 177.300 -0.163 0.000 1.208 179 P CA 0.331 63.376 63.100 -0.092 0.000 0.777 179 P CB 0.591 32.228 31.700 -0.105 0.000 0.875 180 D N 1.423 121.775 120.400 -0.081 0.000 2.104 180 D HA -0.213 4.428 4.640 0.000 0.000 0.194 180 D C 1.797 178.068 176.300 -0.050 0.000 0.994 180 D CA 1.821 55.781 54.000 -0.067 0.000 0.830 180 D CB -1.281 39.501 40.800 -0.031 0.000 0.959 180 D HN 0.617 nan 8.370 nan 0.000 0.452 181 Y N 0.470 120.752 120.300 -0.031 0.000 2.556 181 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 181 Y C 1.692 177.574 175.900 -0.029 0.000 1.149 181 Y CA 0.931 59.015 58.100 -0.027 0.000 1.329 181 Y CB -0.340 38.109 38.460 -0.018 0.000 0.975 181 Y HN -0.155 nan 8.280 nan 0.000 0.561 182 R N 0.306 120.488 120.500 -0.531 0.000 2.397 182 R HA 0.225 4.565 4.340 0.000 0.000 0.241 182 R C -0.117 176.043 176.300 -0.232 0.000 0.914 182 R CA -0.272 55.572 56.100 -0.427 0.000 1.071 182 R CB 0.396 30.328 30.300 -0.612 0.000 1.116 182 R HN 0.206 nan 8.270 nan 0.000 0.524 183 I N 1.364 121.824 120.570 -0.183 0.000 2.662 183 I HA -0.019 4.151 4.170 0.000 0.000 0.285 183 I C 1.365 177.416 176.117 -0.109 0.000 1.161 183 I CA 1.270 62.482 61.300 -0.147 0.000 1.415 183 I CB 0.170 38.100 38.000 -0.118 0.000 1.385 183 I HN 0.532 nan 8.210 nan 0.000 0.552 184 G N 6.208 114.941 108.800 -0.112 0.000 2.213 184 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 184 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 184 G C 0.998 175.855 174.900 -0.072 0.000 0.991 184 G CA -0.010 45.042 45.100 -0.080 0.000 0.629 184 G HN 0.579 nan 8.290 nan 0.000 0.517 185 K N -0.116 120.233 120.400 -0.085 0.000 2.353 185 K HA 0.412 4.732 4.320 0.000 0.000 0.195 185 K C 1.011 177.561 176.600 -0.083 0.000 1.031 185 K CA -0.234 56.015 56.287 -0.064 0.000 1.079 185 K CB 0.648 33.124 32.500 -0.039 0.000 0.857 185 K HN 0.459 nan 8.250 nan 0.000 0.535 186 I N 2.370 122.866 120.570 -0.124 0.000 2.754 186 I HA -0.053 4.117 4.170 0.000 0.000 0.285 186 I C 0.870 176.906 176.117 -0.135 0.000 1.166 186 I CA 0.138 61.350 61.300 -0.145 0.000 1.417 186 I CB 0.805 38.684 38.000 -0.202 0.000 1.382 186 I HN 0.107 nan 8.210 nan 0.000 0.588 187 T N 0.353 114.828 114.554 -0.132 0.000 2.942 187 T HA 0.286 4.637 4.350 0.000 0.000 0.289 187 T C 0.760 175.362 174.700 -0.164 0.000 1.044 187 T CA -0.777 61.253 62.100 -0.116 0.000 1.023 187 T CB 1.736 70.562 68.868 -0.069 0.000 1.123 187 T HN 0.471 nan 8.240 nan 0.000 0.512 188 S N 0.420 116.049 115.700 -0.119 0.000 2.382 188 S HA -0.087 4.383 4.470 0.000 0.000 0.228 188 S C 1.815 176.404 174.600 -0.018 0.000 1.027 188 S CA 1.382 59.532 58.200 -0.083 0.000 0.991 188 S CB -0.485 62.738 63.200 0.038 0.000 0.823 188 S HN 0.829 nan 8.310 nan 0.000 0.469 189 E N 1.539 121.692 120.200 -0.078 0.000 2.110 189 E HA -0.111 4.239 4.350 0.000 0.000 0.193 189 E C 2.243 178.620 176.600 -0.371 0.000 0.988 189 E CA 1.011 57.256 56.400 -0.258 0.000 0.804 189 E CB -0.229 29.344 29.700 -0.212 0.000 0.745 189 E HN 0.545 nan 8.360 nan 0.000 0.458 190 Q N -0.172 119.521 119.800 -0.178 0.000 2.119 190 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 190 Q C 2.235 178.167 176.000 -0.113 0.000 0.972 190 Q CA 0.910 56.660 55.803 -0.087 0.000 0.847 190 Q CB -0.097 28.595 28.738 -0.076 0.000 0.903 190 Q HN 0.303 nan 8.270 nan 0.000 0.433 191 L N -0.655 120.388 121.223 -0.300 0.000 2.027 191 L HA -0.210 4.130 4.340 0.000 0.000 0.206 191 L C 2.170 178.925 176.870 -0.192 0.000 1.074 191 L CA 1.390 55.904 54.840 -0.544 0.000 0.745 191 L CB -0.495 40.713 42.059 -1.418 0.000 0.898 191 L HN 0.291 nan 8.230 nan 0.000 0.433 192 H N -1.372 117.707 119.070 0.014 0.000 2.293 192 H HA -0.161 4.395 4.556 0.000 0.000 0.300 192 H C 2.408 177.808 175.328 0.121 0.000 1.082 192 H CA 1.812 57.951 56.048 0.152 0.000 1.308 192 H CB 0.047 29.824 29.762 0.025 0.000 1.375 192 H HN 0.286 nan 8.280 nan 0.000 0.495 193 H N -0.993 118.198 119.070 0.202 0.000 2.421 193 H HA -0.140 4.417 4.556 0.000 0.000 0.298 193 H C 2.053 177.433 175.328 0.088 0.000 1.087 193 H CA 1.222 57.341 56.048 0.118 0.000 1.330 193 H CB -0.728 29.091 29.762 0.095 0.000 1.388 193 H HN 0.336 nan 8.280 nan 0.000 0.526 194 F N 0.900 120.892 119.950 0.069 0.000 2.084 194 F HA -0.180 4.347 4.527 0.000 0.000 0.296 194 F C 2.388 178.127 175.800 -0.101 0.000 1.111 194 F CA 0.882 58.873 58.000 -0.015 0.000 1.224 194 F CB -0.442 38.508 39.000 -0.084 0.000 0.991 194 F HN -0.123 nan 8.300 nan 0.000 0.471 195 V N 0.500 120.395 119.914 -0.031 0.000 2.332 195 V HA -0.354 3.766 4.120 0.000 0.000 0.248 195 V C 2.225 178.236 176.094 -0.137 0.000 1.055 195 V CA 2.357 64.427 62.300 -0.384 0.000 1.038 195 V CB -0.884 30.752 31.823 -0.313 0.000 0.651 195 V HN 0.426 nan 8.190 nan 0.000 0.450 196 Q N 0.255 120.059 119.800 0.008 0.000 2.084 196 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 196 Q C 1.602 177.608 176.000 0.010 0.000 0.978 196 Q CA 1.525 57.356 55.803 0.047 0.000 0.844 196 Q CB -0.256 28.549 28.738 0.111 0.000 0.898 196 Q HN 0.626 nan 8.270 nan 0.000 0.426 197 N N -0.026 118.653 118.700 -0.034 0.000 2.383 197 N HA 0.048 4.788 4.740 0.000 0.000 0.192 197 N C 0.295 175.723 175.510 -0.137 0.000 1.141 197 N CA 0.340 53.349 53.050 -0.068 0.000 0.851 197 N CB 0.395 38.844 38.487 -0.063 0.000 0.976 197 N HN 0.285 nan 8.380 nan 0.000 0.465 198 N N -0.508 118.105 118.700 -0.145 0.000 2.297 198 N HA 0.076 4.816 4.740 0.000 0.000 0.247 198 N C -0.563 175.025 175.510 0.129 0.000 1.138 198 N CA -0.013 52.945 53.050 -0.154 0.000 0.813 198 N CB 0.306 38.502 38.487 -0.485 0.000 1.496 198 N HN -0.029 nan 8.380 nan 0.000 0.480 199 F N 3.348 123.215 119.950 -0.138 0.000 2.640 199 F HA 0.215 4.742 4.527 0.000 0.000 0.354 199 F C 1.017 176.782 175.800 -0.058 0.000 1.213 199 F CA -0.637 57.315 58.000 -0.079 0.000 1.314 199 F CB -0.866 38.103 39.000 -0.050 0.000 1.679 199 F HN -0.180 nan 8.300 nan 0.000 0.622 200 T N -3.342 111.260 114.554 0.080 0.000 2.902 200 T HA 0.274 4.624 4.350 0.000 0.000 0.283 200 T C 1.347 176.056 174.700 0.015 0.000 1.009 200 T CA -0.160 61.965 62.100 0.041 0.000 1.051 200 T CB 1.692 70.573 68.868 0.022 0.000 0.999 200 T HN 0.293 nan 8.240 nan 0.000 0.474 201 S N 1.731 117.441 115.700 0.017 0.000 2.423 201 S HA -0.156 4.314 4.470 0.000 0.000 0.238 201 S C 2.029 176.633 174.600 0.005 0.000 1.028 201 S CA 0.815 59.021 58.200 0.009 0.000 1.000 201 S CB -0.958 62.249 63.200 0.012 0.000 0.797 201 S HN 1.120 nan 8.310 nan 0.000 0.487 202 A N 0.807 123.632 122.820 0.008 0.000 2.251 202 A HA 0.361 4.681 4.320 0.000 0.000 0.209 202 A C 2.009 179.598 177.584 0.009 0.000 1.187 202 A CA -0.071 51.972 52.037 0.010 0.000 0.823 202 A CB -0.125 18.884 19.000 0.014 0.000 0.846 202 A HN 0.576 nan 8.150 nan 0.000 0.486 203 R N -1.605 118.892 120.500 -0.005 0.000 2.509 203 R HA 0.406 4.746 4.340 0.000 0.000 0.297 203 R C -0.188 176.093 176.300 -0.033 0.000 0.951 203 R CA -0.018 56.072 56.100 -0.016 0.000 1.103 203 R CB 0.421 30.696 30.300 -0.041 0.000 1.283 203 R HN 0.406 nan 8.270 nan 0.000 0.534 204 M N 0.075 119.657 119.600 -0.030 0.000 2.705 204 M HA 0.603 5.083 4.480 0.000 0.000 0.311 204 M C -0.923 175.386 176.300 0.015 0.000 1.214 204 M CA -0.820 54.461 55.300 -0.033 0.000 0.920 204 M CB 2.363 34.924 32.600 -0.065 0.000 1.687 204 M HN -0.037 nan 8.290 nan 0.000 0.481 205 A N 2.009 124.863 122.820 0.057 0.000 2.465 205 A HA 0.662 4.982 4.320 0.000 0.000 0.292 205 A C -1.865 175.799 177.584 0.133 0.000 1.041 205 A CA -0.598 51.483 52.037 0.075 0.000 0.718 205 A CB 1.216 20.249 19.000 0.056 0.000 1.266 205 A HN 0.723 nan 8.150 nan 0.000 0.403 206 L N 3.967 125.238 121.223 0.079 0.000 2.314 206 L HA 0.583 4.923 4.340 0.000 0.000 0.275 206 L C -0.857 176.066 176.870 0.090 0.000 1.068 206 L CA -0.077 54.816 54.840 0.088 0.000 0.894 206 L CB 0.659 42.734 42.059 0.027 0.000 1.275 206 L HN 0.434 nan 8.230 nan 0.000 0.432 207 V N 3.684 123.709 119.914 0.185 0.000 2.539 207 V HA 0.915 5.035 4.120 0.000 0.000 0.292 207 V C 0.672 176.849 176.094 0.139 0.000 1.045 207 V CA -0.192 62.186 62.300 0.130 0.000 0.945 207 V CB 1.356 33.229 31.823 0.083 0.000 0.993 207 V HN 0.830 nan 8.190 nan 0.000 0.464 208 G N 3.307 112.149 108.800 0.071 0.000 2.696 208 G HA2 0.765 4.725 3.960 0.000 0.000 0.295 208 G HA3 0.765 4.725 3.960 0.000 0.000 0.295 208 G C -1.577 173.339 174.900 0.026 0.000 1.398 208 G CA -0.551 44.583 45.100 0.057 0.000 0.920 208 G HN 0.557 nan 8.290 nan 0.000 0.492 209 I N 0.384 120.967 120.570 0.022 0.000 2.608 209 I HA 0.566 4.736 4.170 0.000 0.000 0.295 209 I C 0.989 177.096 176.117 -0.017 0.000 1.049 209 I CA -0.219 61.077 61.300 -0.006 0.000 1.063 209 I CB 2.270 40.272 38.000 0.004 0.000 1.248 209 I HN 1.071 nan 8.210 nan 0.000 0.424 210 G N 3.988 112.755 108.800 -0.055 0.000 2.147 210 G HA2 -0.145 3.815 3.960 0.000 0.000 0.244 210 G HA3 -0.145 3.815 3.960 0.000 0.000 0.244 210 G C -0.234 174.633 174.900 -0.056 0.000 1.005 210 G CA 0.243 45.308 45.100 -0.059 0.000 0.713 210 G HN 0.841 nan 8.290 nan 0.000 0.515 211 V N -4.144 115.729 119.914 -0.067 0.000 3.141 211 V HA 0.895 5.015 4.120 0.000 0.000 0.312 211 V C -0.051 176.004 176.094 -0.064 0.000 1.157 211 V CA -1.288 60.983 62.300 -0.049 0.000 1.041 211 V CB 2.104 33.912 31.823 -0.025 0.000 1.071 211 V HN 0.398 nan 8.190 nan 0.000 0.441 212 K N -0.120 120.256 120.400 -0.040 0.000 2.235 212 K HA 0.358 4.678 4.320 0.000 0.000 0.266 212 K C 0.811 177.417 176.600 0.011 0.000 0.980 212 K CA -0.514 55.761 56.287 -0.019 0.000 0.849 212 K CB 1.006 33.500 32.500 -0.009 0.000 1.098 212 K HN 0.959 nan 8.250 nan 0.000 0.445 213 H N 2.141 121.175 119.070 -0.060 0.000 2.330 213 H HA -0.257 4.299 4.556 0.000 0.000 0.290 213 H C 1.739 177.040 175.328 -0.045 0.000 1.111 213 H CA 3.130 59.147 56.048 -0.051 0.000 1.226 213 H CB 0.203 29.934 29.762 -0.052 0.000 1.355 213 H HN 0.766 nan 8.280 nan 0.000 0.485 214 S N -0.425 115.306 115.700 0.051 0.000 2.387 214 S HA -0.206 4.264 4.470 0.000 0.000 0.230 214 S C 1.825 176.383 174.600 -0.071 0.000 1.035 214 S CA 1.525 59.719 58.200 -0.010 0.000 1.014 214 S CB -0.134 63.073 63.200 0.011 0.000 0.836 214 S HN 0.494 nan 8.310 nan 0.000 0.466 215 D N 1.359 121.720 120.400 -0.065 0.000 2.085 215 D HA 0.012 4.652 4.640 0.000 0.000 0.199 215 D C 2.007 178.240 176.300 -0.112 0.000 0.981 215 D CA 1.041 54.996 54.000 -0.075 0.000 0.834 215 D CB -0.453 40.320 40.800 -0.045 0.000 0.992 215 D HN 0.314 nan 8.370 nan 0.000 0.457 216 L N 1.789 122.938 121.223 -0.124 0.000 2.012 216 L HA -0.178 4.162 4.340 0.000 0.000 0.210 216 L C 2.263 179.016 176.870 -0.196 0.000 1.073 216 L CA 1.809 56.565 54.840 -0.140 0.000 0.748 216 L CB -0.506 41.467 42.059 -0.142 0.000 0.891 216 L HN -0.106 nan 8.230 nan 0.000 0.431 217 K N -1.004 119.221 120.400 -0.291 0.000 2.113 217 K HA -0.296 4.024 4.320 0.000 0.000 0.208 217 K C 2.222 178.709 176.600 -0.188 0.000 1.047 217 K CA 2.048 58.168 56.287 -0.278 0.000 0.928 217 K CB -0.203 32.112 32.500 -0.308 0.000 0.716 217 K HN 0.564 nan 8.250 nan 0.000 0.446 218 Q N 0.234 119.925 119.800 -0.181 0.000 2.046 218 Q HA -0.137 4.204 4.340 0.000 0.000 0.200 218 Q C 1.946 177.762 176.000 -0.306 0.000 0.975 218 Q CA 1.821 57.500 55.803 -0.205 0.000 0.836 218 Q CB 0.076 28.705 28.738 -0.182 0.000 0.896 218 Q HN 0.213 nan 8.270 nan 0.000 0.428 219 V N 1.443 121.184 119.914 -0.289 0.000 2.252 219 V HA -0.352 3.768 4.120 0.000 0.000 0.249 219 V C 2.410 178.353 176.094 -0.253 0.000 1.056 219 V CA 1.920 64.010 62.300 -0.350 0.000 1.022 219 V CB -1.531 30.229 31.823 -0.105 0.000 0.641 219 V HN 0.563 nan 8.190 nan 0.000 0.445 220 A N 1.192 123.931 122.820 -0.134 0.000 1.848 220 A HA -0.349 3.971 4.320 0.000 0.000 0.217 220 A C 2.246 179.790 177.584 -0.068 0.000 1.220 220 A CA 2.712 54.709 52.037 -0.067 0.000 0.645 220 A CB -0.955 18.003 19.000 -0.070 0.000 0.842 220 A HN 0.790 nan 8.150 nan 0.000 0.451 221 E N -0.721 119.421 120.200 -0.097 0.000 2.070 221 E HA -0.337 4.014 4.350 0.000 0.000 0.197 221 E C 2.066 178.619 176.600 -0.080 0.000 1.004 221 E CA 1.557 57.912 56.400 -0.075 0.000 0.805 221 E CB -0.491 29.161 29.700 -0.079 0.000 0.744 221 E HN 0.789 nan 8.360 nan 0.000 0.451 222 Q N -0.708 118.977 119.800 -0.193 0.000 2.472 222 Q HA 0.006 4.346 4.340 0.000 0.000 0.208 222 Q C 1.060 177.089 176.000 0.049 0.000 0.958 222 Q CA 0.681 56.370 55.803 -0.189 0.000 0.932 222 Q CB 0.147 28.645 28.738 -0.399 0.000 1.007 222 Q HN 0.460 nan 8.270 nan 0.000 0.508 223 F N -1.045 118.890 119.950 -0.024 0.000 2.640 223 F HA 0.212 4.739 4.527 0.000 0.000 0.285 223 F C 0.324 176.111 175.800 -0.022 0.000 1.031 223 F CA -0.704 57.281 58.000 -0.025 0.000 1.240 223 F CB 0.768 39.749 39.000 -0.032 0.000 1.011 223 F HN -0.145 nan 8.300 nan 0.000 0.656 224 L N 2.926 124.249 121.223 0.166 0.000 2.530 224 L HA 0.041 4.381 4.340 0.000 0.000 0.273 224 L C 0.378 177.286 176.870 0.063 0.000 1.141 224 L CA 0.013 54.905 54.840 0.087 0.000 0.905 224 L CB 0.028 42.117 42.059 0.050 0.000 1.202 224 L HN 0.272 nan 8.230 nan 0.000 0.473 225 N N 2.955 121.686 118.700 0.052 0.000 2.510 225 N HA 0.201 4.941 4.740 0.000 0.000 0.186 225 N C 0.702 176.230 175.510 0.031 0.000 1.051 225 N CA 0.038 53.111 53.050 0.038 0.000 0.877 225 N CB 0.544 39.051 38.487 0.033 0.000 1.183 225 N HN 0.433 nan 8.380 nan 0.000 0.443 226 I N 3.191 123.780 120.570 0.032 0.000 2.943 226 I HA -0.158 4.012 4.170 0.000 0.000 0.296 226 I C 1.035 177.174 176.117 0.037 0.000 1.220 226 I CA 0.616 61.939 61.300 0.038 0.000 1.409 226 I CB 0.192 38.226 38.000 0.057 0.000 1.374 226 I HN -0.027 nan 8.210 nan 0.000 0.545 227 R N 4.249 124.767 120.500 0.030 0.000 2.517 227 R HA 0.300 4.640 4.340 0.000 0.000 0.250 227 R C 0.777 177.091 176.300 0.024 0.000 1.213 227 R CA -0.526 55.589 56.100 0.025 0.000 1.146 227 R CB 0.710 31.021 30.300 0.020 0.000 1.279 227 R HN 0.775 nan 8.270 nan 0.000 0.597 228 S N -0.723 114.989 115.700 0.019 0.000 2.639 228 S HA 0.237 4.707 4.470 0.000 0.000 0.252 228 S C 0.678 175.287 174.600 0.016 0.000 1.413 228 S CA -0.061 58.149 58.200 0.016 0.000 0.974 228 S CB -0.029 63.179 63.200 0.013 0.000 0.899 228 S HN 0.971 nan 8.310 nan 0.000 0.562 229 G N -1.076 107.733 108.800 0.015 0.000 2.462 229 G HA2 0.471 4.431 3.960 0.000 0.000 0.685 229 G HA3 0.471 4.431 3.960 0.000 0.000 0.685 229 G C 0.026 174.936 174.900 0.016 0.000 1.295 229 G CA -0.213 44.896 45.100 0.015 0.000 0.941 229 G HN 1.743 nan 8.290 nan 0.000 0.554 230 A N -0.442 122.390 122.820 0.019 0.000 2.431 230 A HA 0.765 5.085 4.320 0.000 0.000 0.239 230 A C 2.055 179.653 177.584 0.024 0.000 1.230 230 A CA 1.577 53.629 52.037 0.025 0.000 0.928 230 A CB -0.523 18.497 19.000 0.035 0.000 1.006 230 A HN 2.938 nan 8.150 nan 0.000 0.520 231 G N -0.326 108.482 108.800 0.014 0.000 2.726 231 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 231 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 231 G C 0.109 175.022 174.900 0.021 0.000 1.352 231 G CA -0.077 45.025 45.100 0.003 0.000 0.906 231 G HN 0.718 nan 8.290 nan 0.000 0.566 232 T N 1.430 115.993 114.554 0.015 0.000 2.867 232 T HA 0.445 4.795 4.350 0.000 0.000 0.297 232 T C 0.845 175.624 174.700 0.131 0.000 0.989 232 T CA 0.724 62.856 62.100 0.053 0.000 1.159 232 T CB 0.539 69.434 68.868 0.045 0.000 0.928 232 T HN 0.804 nan 8.240 nan 0.000 0.538 233 S N 2.471 118.241 115.700 0.116 0.000 2.586 233 S HA 0.389 4.859 4.470 0.000 0.000 0.274 233 S C 0.560 175.208 174.600 0.081 0.000 1.281 233 S CA -0.802 57.483 58.200 0.143 0.000 1.035 233 S CB 1.359 64.605 63.200 0.077 0.000 0.962 233 S HN 0.755 nan 8.310 nan 0.000 0.512 234 S N 1.443 117.107 115.700 -0.060 0.000 2.603 234 S HA 0.562 5.032 4.470 0.000 0.000 0.268 234 S C 0.318 174.816 174.600 -0.169 0.000 1.317 234 S CA -0.643 57.350 58.200 -0.345 0.000 1.012 234 S CB 0.330 62.948 63.200 -0.971 0.000 0.926 234 S HN 0.869 nan 8.310 nan 0.000 0.539 235 A N 3.476 126.211 122.820 -0.143 0.000 2.386 235 A HA 0.387 4.708 4.320 0.000 0.000 0.248 235 A C 0.171 177.711 177.584 -0.074 0.000 1.082 235 A CA -0.377 51.616 52.037 -0.072 0.000 0.789 235 A CB 0.030 19.002 19.000 -0.047 0.000 1.025 235 A HN 0.893 nan 8.150 nan 0.000 0.490 236 K N 0.683 121.069 120.400 -0.023 0.000 2.355 236 K HA 0.379 4.700 4.320 0.000 0.000 0.270 236 K C 0.160 176.777 176.600 0.028 0.000 1.003 236 K CA 0.282 56.572 56.287 0.005 0.000 0.957 236 K CB 0.631 33.151 32.500 0.034 0.000 0.939 236 K HN 0.709 nan 8.250 nan 0.000 0.482 237 A N 2.430 125.287 122.820 0.062 0.000 2.347 237 A HA 0.168 4.488 4.320 0.000 0.000 0.287 237 A C -0.283 177.467 177.584 0.277 0.000 1.199 237 A CA -0.234 51.894 52.037 0.151 0.000 0.851 237 A CB 0.070 19.150 19.000 0.133 0.000 1.118 237 A HN 0.589 nan 8.150 nan 0.000 0.525 238 T N 2.945 117.664 114.554 0.275 0.000 2.767 238 T HA 0.340 4.690 4.350 0.000 0.000 0.284 238 T C -0.465 174.378 174.700 0.238 0.000 0.973 238 T CA 0.127 62.361 62.100 0.224 0.000 0.996 238 T CB 0.300 69.250 68.868 0.136 0.000 0.927 238 T HN 0.477 nan 8.240 nan 0.000 0.456 239 Y N 2.372 122.702 120.300 0.050 0.000 2.359 239 Y HA 0.258 4.809 4.550 0.000 0.000 0.330 239 Y C 0.257 176.203 175.900 0.077 0.000 1.143 239 Y CA -0.144 57.902 58.100 -0.090 0.000 1.318 239 Y CB 0.601 38.989 38.460 -0.119 0.000 1.234 239 Y HN 0.858 nan 8.280 nan 0.000 0.522 240 W N 4.068 125.063 121.300 -0.508 0.000 3.033 240 W HA 0.252 4.912 4.660 0.000 0.000 0.250 240 W C 1.133 177.549 176.519 -0.171 0.000 1.105 240 W CA 0.844 58.057 57.345 -0.219 0.000 1.655 240 W CB -0.197 29.152 29.460 -0.186 0.000 1.001 240 W HN 0.792 nan 8.180 nan 0.000 0.653 241 G N 1.820 110.252 108.800 -0.614 0.000 2.289 241 G HA2 -0.050 3.911 3.960 0.000 0.000 0.280 241 G HA3 -0.050 3.911 3.960 0.000 0.000 0.280 241 G C 0.427 174.882 174.900 -0.743 0.000 1.089 241 G CA 0.258 45.130 45.100 -0.381 0.000 0.939 241 G HN 0.694 nan 8.290 nan 0.000 0.499 242 G N -1.039 106.990 108.800 -1.285 0.000 2.543 242 G HA2 0.664 4.624 3.960 0.000 0.000 0.290 242 G HA3 0.664 4.624 3.960 0.000 0.000 0.290 242 G C -0.163 174.279 174.900 -0.763 0.000 1.310 242 G CA 0.173 44.276 45.100 -1.662 0.000 1.025 242 G HN 0.806 nan 8.290 nan 0.000 0.502 243 E N -0.821 119.047 120.200 -0.554 0.000 2.317 243 E HA 0.401 4.751 4.350 0.000 0.000 0.270 243 E C -1.325 175.188 176.600 -0.145 0.000 0.899 243 E CA -0.520 55.720 56.400 -0.267 0.000 0.814 243 E CB 1.222 30.819 29.700 -0.172 0.000 1.296 243 E HN 0.335 nan 8.360 nan 0.000 0.404 244 I N 4.252 124.758 120.570 -0.108 0.000 2.378 244 I HA 0.475 4.645 4.170 0.000 0.000 0.291 244 I C -0.279 175.801 176.117 -0.062 0.000 0.992 244 I CA -0.791 60.488 61.300 -0.036 0.000 1.154 244 I CB 1.657 39.667 38.000 0.017 0.000 1.315 244 I HN 0.372 nan 8.210 nan 0.000 0.448 245 R N 4.743 125.211 120.500 -0.053 0.000 2.439 245 R HA 0.330 4.671 4.340 0.000 0.000 0.310 245 R C -0.726 175.546 176.300 -0.047 0.000 0.955 245 R CA -0.664 55.383 56.100 -0.087 0.000 0.853 245 R CB 2.097 32.304 30.300 -0.156 0.000 1.171 245 R HN 0.532 nan 8.270 nan 0.000 0.449 246 E N 3.118 123.293 120.200 -0.041 0.000 2.035 246 E HA 0.039 4.389 4.350 0.000 0.000 0.271 246 E C -0.919 175.658 176.600 -0.038 0.000 0.953 246 E CA -0.741 55.646 56.400 -0.022 0.000 0.777 246 E CB 0.982 30.682 29.700 0.001 0.000 1.104 246 E HN 0.292 nan 8.360 nan 0.000 0.408 247 Q N 4.070 123.846 119.800 -0.040 0.000 2.369 247 Q HA 0.059 4.399 4.340 0.000 0.000 0.247 247 Q C -0.297 175.663 176.000 -0.067 0.000 1.083 247 Q CA 0.461 56.234 55.803 -0.050 0.000 0.905 247 Q CB 0.067 28.783 28.738 -0.036 0.000 1.305 247 Q HN 0.720 nan 8.270 nan 0.000 0.465 248 N N 2.298 120.934 118.700 -0.107 0.000 2.170 248 N HA 0.180 4.920 4.740 0.000 0.000 0.222 248 N C 0.718 176.061 175.510 -0.278 0.000 1.218 248 N CA 0.040 52.975 53.050 -0.191 0.000 0.889 248 N CB 0.636 38.980 38.487 -0.238 0.000 1.083 248 N HN 0.665 nan 8.380 nan 0.000 0.520 249 G N 1.174 109.874 108.800 -0.166 0.000 2.189 249 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 249 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 249 G C -0.204 174.656 174.900 -0.066 0.000 0.975 249 G CA 0.254 45.285 45.100 -0.115 0.000 0.644 249 G HN 0.552 nan 8.290 nan 0.000 0.537 250 H N 1.075 120.149 119.070 0.007 0.000 2.897 250 H HA 0.310 4.866 4.556 0.000 0.000 0.347 250 H C 2.141 177.481 175.328 0.021 0.000 1.068 250 H CA 0.578 56.636 56.048 0.017 0.000 1.426 250 H CB 1.190 30.967 29.762 0.025 0.000 1.410 250 H HN 0.384 nan 8.280 nan 0.000 0.597 251 S N 2.966 118.768 115.700 0.170 0.000 2.419 251 S HA -0.061 4.409 4.470 0.000 0.000 0.235 251 S C 0.954 175.605 174.600 0.085 0.000 1.019 251 S CA 0.609 58.863 58.200 0.090 0.000 0.982 251 S CB 0.038 63.277 63.200 0.066 0.000 0.789 251 S HN 0.378 nan 8.310 nan 0.000 0.490 252 L N 1.852 123.148 121.223 0.121 0.000 2.322 252 L HA 0.572 4.912 4.340 0.000 0.000 0.279 252 L C -0.878 176.095 176.870 0.172 0.000 1.036 252 L CA -0.872 54.042 54.840 0.123 0.000 0.807 252 L CB 1.843 43.985 42.059 0.139 0.000 1.226 252 L HN 0.022 nan 8.230 nan 0.000 0.433 253 V N 2.215 122.195 119.914 0.110 0.000 2.357 253 V HA 0.323 4.443 4.120 0.000 0.000 0.284 253 V C -0.165 175.969 176.094 0.066 0.000 1.018 253 V CA -0.589 61.768 62.300 0.095 0.000 0.841 253 V CB 1.248 33.081 31.823 0.017 0.000 0.991 253 V HN 0.607 nan 8.190 nan 0.000 0.437 254 H N 3.353 122.391 119.070 -0.053 0.000 2.489 254 H HA 0.763 5.320 4.556 0.000 0.000 0.322 254 H C -0.066 175.076 175.328 -0.311 0.000 1.091 254 H CA -0.231 55.726 56.048 -0.152 0.000 1.291 254 H CB 2.129 31.875 29.762 -0.027 0.000 1.436 254 H HN 0.776 nan 8.280 nan 0.000 0.480 255 A N 2.051 124.607 122.820 -0.439 0.000 2.515 255 A HA 0.728 5.048 4.320 0.000 0.000 0.298 255 A C -1.362 175.831 177.584 -0.650 0.000 1.059 255 A CA -0.449 51.339 52.037 -0.416 0.000 0.698 255 A CB 1.741 20.606 19.000 -0.226 0.000 1.289 255 A HN 0.733 nan 8.150 nan 0.000 0.404 256 A N 0.928 123.429 122.820 -0.532 0.000 2.398 256 A HA 0.715 5.035 4.320 0.000 0.000 0.301 256 A C -1.286 175.995 177.584 -0.505 0.000 1.041 256 A CA -0.450 51.257 52.037 -0.549 0.000 0.711 256 A CB 1.455 20.183 19.000 -0.454 0.000 1.240 256 A HN 1.435 nan 8.150 nan 0.000 0.420 257 V N 3.031 122.510 119.914 -0.725 0.000 2.487 257 V HA 0.722 4.842 4.120 0.000 0.000 0.298 257 V C -0.003 175.911 176.094 -0.299 0.000 1.028 257 V CA -0.308 61.670 62.300 -0.537 0.000 0.860 257 V CB 1.335 32.763 31.823 -0.658 0.000 0.991 257 V HN 1.358 nan 8.190 nan 0.000 0.427 258 V N 1.915 121.799 119.914 -0.050 0.000 3.182 258 V HA 0.917 5.037 4.120 0.000 0.000 0.308 258 V C -0.561 175.659 176.094 0.210 0.000 1.240 258 V CA -0.502 61.902 62.300 0.174 0.000 1.063 258 V CB 2.384 34.280 31.823 0.121 0.000 1.076 258 V HN 0.716 nan 8.190 nan 0.000 0.446 259 T N 0.388 115.121 114.554 0.298 0.000 2.900 259 T HA 0.406 4.756 4.350 0.000 0.000 0.303 259 T C -0.856 173.931 174.700 0.146 0.000 1.142 259 T CA -0.398 61.796 62.100 0.158 0.000 1.007 259 T CB 1.879 70.803 68.868 0.094 0.000 1.156 259 T HN 1.125 nan 8.240 nan 0.000 0.490 260 E N 1.024 121.172 120.200 -0.087 0.000 2.585 260 E HA 0.279 4.629 4.350 0.000 0.000 0.252 260 E C 0.664 177.239 176.600 -0.041 0.000 0.981 260 E CA 0.098 56.467 56.400 -0.052 0.000 0.943 260 E CB 0.101 29.589 29.700 -0.353 0.000 0.923 260 E HN 0.709 nan 8.360 nan 0.000 0.486 261 G N 3.055 111.823 108.800 -0.054 0.000 2.849 261 G HA2 0.610 4.570 3.960 0.000 0.000 0.174 261 G HA3 0.610 4.570 3.960 0.000 0.000 0.174 261 G C -0.695 174.066 174.900 -0.232 0.000 1.370 261 G CA -0.073 44.790 45.100 -0.396 0.000 1.040 261 G HN 0.729 nan 8.290 nan 0.000 0.582 262 A N -1.227 121.434 122.820 -0.265 0.000 2.282 262 A HA 0.793 5.113 4.320 0.000 0.000 0.319 262 A C 0.462 178.076 177.584 0.050 0.000 1.121 262 A CA 0.302 52.357 52.037 0.031 0.000 0.836 262 A CB 0.799 19.918 19.000 0.197 0.000 1.146 262 A HN 1.530 nan 8.150 nan 0.000 0.494 263 A N 0.347 123.219 122.820 0.087 0.000 2.246 263 A HA 0.591 4.911 4.320 0.000 0.000 0.291 263 A C 0.119 177.746 177.584 0.072 0.000 1.103 263 A CA -0.438 51.658 52.037 0.097 0.000 0.844 263 A CB 0.058 19.123 19.000 0.109 0.000 1.136 263 A HN 1.092 nan 8.150 nan 0.000 0.500 264 V N 0.823 120.780 119.914 0.073 0.000 2.599 264 V HA 0.395 4.515 4.120 0.000 0.000 0.300 264 V C 1.661 177.784 176.094 0.048 0.000 1.034 264 V CA 1.755 64.086 62.300 0.052 0.000 1.115 264 V CB 0.032 31.893 31.823 0.064 0.000 0.934 264 V HN 1.910 nan 8.190 nan 0.000 0.485 265 G N 3.967 112.786 108.800 0.032 0.000 2.245 265 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 265 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 265 G C 0.668 175.586 174.900 0.029 0.000 0.985 265 G CA 0.434 45.548 45.100 0.024 0.000 0.625 265 G HN 1.029 nan 8.290 nan 0.000 0.536 266 S N 0.851 116.579 115.700 0.046 0.000 2.544 266 S HA 0.491 4.961 4.470 0.000 0.000 0.290 266 S C 1.948 176.575 174.600 0.045 0.000 1.276 266 S CA 0.722 58.955 58.200 0.053 0.000 1.075 266 S CB 0.740 63.987 63.200 0.078 0.000 0.849 266 S HN 1.661 nan 8.310 nan 0.000 0.494 267 A N 4.376 127.214 122.820 0.029 0.000 1.927 267 A HA -0.175 4.145 4.320 0.000 0.000 0.220 267 A C 1.890 179.483 177.584 0.015 0.000 1.185 267 A CA 1.983 54.027 52.037 0.012 0.000 0.639 267 A CB -0.859 18.142 19.000 0.002 0.000 0.820 267 A HN 0.969 nan 8.150 nan 0.000 0.451 268 E N -0.264 119.958 120.200 0.037 0.000 2.510 268 E HA 0.021 4.371 4.350 0.000 0.000 0.202 268 E C 1.754 178.434 176.600 0.132 0.000 1.072 268 E CA 0.477 56.902 56.400 0.042 0.000 0.883 268 E CB -0.236 29.521 29.700 0.094 0.000 0.818 268 E HN 0.622 nan 8.360 nan 0.000 0.548 269 A N 1.494 124.386 122.820 0.120 0.000 1.841 269 A HA -0.197 4.123 4.320 0.000 0.000 0.214 269 A C 1.909 179.561 177.584 0.114 0.000 1.195 269 A CA 1.333 53.459 52.037 0.149 0.000 0.611 269 A CB -0.504 18.543 19.000 0.079 0.000 0.835 269 A HN 0.314 nan 8.150 nan 0.000 0.443 270 N N 0.728 119.453 118.700 0.041 0.000 2.137 270 N HA -0.216 4.525 4.740 0.000 0.000 0.190 270 N C 1.928 177.435 175.510 -0.006 0.000 1.017 270 N CA 1.556 54.617 53.050 0.017 0.000 0.859 270 N CB -0.493 37.985 38.487 -0.014 0.000 1.002 270 N HN 0.505 nan 8.380 nan 0.000 0.428 271 A N 1.126 123.901 122.820 -0.074 0.000 1.865 271 A HA -0.138 4.182 4.320 0.000 0.000 0.217 271 A C 2.081 179.515 177.584 -0.251 0.000 1.191 271 A CA 1.275 53.189 52.037 -0.205 0.000 0.623 271 A CB -1.053 17.736 19.000 -0.351 0.000 0.826 271 A HN 0.223 nan 8.150 nan 0.000 0.444 272 F N 0.568 120.428 119.950 -0.150 0.000 2.146 272 F HA -0.146 4.381 4.527 0.000 0.000 0.298 272 F C 2.871 178.664 175.800 -0.011 0.000 1.096 272 F CA 1.412 59.263 58.000 -0.249 0.000 1.275 272 F CB -0.292 38.530 39.000 -0.297 0.000 1.008 272 F HN 0.143 nan 8.300 nan 0.000 0.480 273 S N 0.135 115.954 115.700 0.198 0.000 2.359 273 S HA -0.191 4.279 4.470 0.000 0.000 0.223 273 S C 2.248 176.953 174.600 0.174 0.000 1.039 273 S CA 1.553 59.849 58.200 0.159 0.000 1.042 273 S CB -0.704 62.575 63.200 0.132 0.000 0.915 273 S HN 0.130 nan 8.310 nan 0.000 0.439 274 V N 1.955 121.951 119.914 0.136 0.000 2.295 274 V HA -0.142 3.978 4.120 0.000 0.000 0.246 274 V C 2.269 178.438 176.094 0.126 0.000 1.049 274 V CA 1.660 64.041 62.300 0.135 0.000 1.024 274 V CB -0.754 31.097 31.823 0.047 0.000 0.648 274 V HN 0.389 nan 8.190 nan 0.000 0.447 275 L N 0.077 121.343 121.223 0.071 0.000 2.131 275 L HA -0.206 4.134 4.340 0.000 0.000 0.210 275 L C 2.424 179.432 176.870 0.229 0.000 1.092 275 L CA 2.151 57.048 54.840 0.096 0.000 0.759 275 L CB -0.810 41.236 42.059 -0.021 0.000 0.903 275 L HN 0.436 nan 8.230 nan 0.000 0.435 276 Q N -1.341 118.626 119.800 0.278 0.000 1.993 276 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 276 Q C 2.141 178.172 176.000 0.051 0.000 0.984 276 Q CA 1.882 57.802 55.803 0.196 0.000 0.837 276 Q CB -0.257 28.525 28.738 0.074 0.000 0.902 276 Q HN 0.643 nan 8.270 nan 0.000 0.423 277 H N -0.705 118.436 119.070 0.119 0.000 2.491 277 H HA -0.054 4.502 4.556 0.000 0.000 0.290 277 H C 2.124 177.494 175.328 0.070 0.000 1.050 277 H CA 1.228 57.324 56.048 0.079 0.000 1.309 277 H CB 0.255 30.053 29.762 0.059 0.000 1.392 277 H HN 0.163 nan 8.280 nan 0.000 0.554 278 V N 0.731 120.754 119.914 0.181 0.000 2.548 278 V HA -0.161 3.959 4.120 0.000 0.000 0.249 278 V C 2.590 178.746 176.094 0.103 0.000 1.055 278 V CA 0.965 63.336 62.300 0.118 0.000 1.065 278 V CB -0.274 31.602 31.823 0.088 0.000 0.681 278 V HN 0.243 nan 8.190 nan 0.000 0.462 279 L N -0.237 121.055 121.223 0.115 0.000 2.162 279 L HA 0.354 4.694 4.340 0.000 0.000 0.205 279 L C 1.041 177.971 176.870 0.100 0.000 1.086 279 L CA 1.139 56.036 54.840 0.094 0.000 0.778 279 L CB -0.046 42.072 42.059 0.098 0.000 0.928 279 L HN 0.523 nan 8.230 nan 0.000 0.446 280 G N -0.262 108.603 108.800 0.108 0.000 2.661 280 G HA2 0.256 4.216 3.960 0.000 0.000 0.262 280 G HA3 0.256 4.216 3.960 0.000 0.000 0.262 280 G C -0.681 174.276 174.900 0.095 0.000 1.310 280 G CA -0.374 44.800 45.100 0.124 0.000 1.160 280 G HN 0.141 nan 8.290 nan 0.000 0.598 281 A N 1.435 124.305 122.820 0.083 0.000 3.219 281 A HA 0.952 5.273 4.320 0.000 0.000 0.314 281 A C 1.175 178.799 177.584 0.067 0.000 1.081 281 A CA 0.662 52.709 52.037 0.016 0.000 0.995 281 A CB -0.127 18.761 19.000 -0.186 0.000 1.067 281 A HN 2.778 nan 8.150 nan 0.000 0.533 282 G N 1.144 109.998 108.800 0.091 0.000 2.690 282 G HA2 0.025 3.985 3.960 0.000 0.000 0.686 282 G HA3 0.025 3.985 3.960 0.000 0.000 0.686 282 G C -2.599 172.342 174.900 0.069 0.000 1.277 282 G CA -0.495 44.654 45.100 0.082 0.000 0.799 282 G HN 0.573 nan 8.290 nan 0.000 0.613 283 P HA 0.511 nan 4.420 nan 0.000 0.274 283 P C 0.580 177.881 177.300 0.001 0.000 1.237 283 P CA -0.404 62.696 63.100 -0.000 0.000 0.793 283 P CB 1.053 32.749 31.700 -0.006 0.000 0.977 284 L N 0.288 121.499 121.223 -0.020 0.000 2.993 284 L HA 0.380 4.720 4.340 0.000 0.000 0.264 284 L C 0.673 177.529 176.870 -0.024 0.000 1.154 284 L CA 0.114 54.946 54.840 -0.013 0.000 0.972 284 L CB 0.251 42.304 42.059 -0.011 0.000 1.373 284 L HN 0.238 nan 8.230 nan 0.000 0.564 285 I N 0.725 121.272 120.570 -0.039 0.000 2.418 285 I HA 0.220 4.390 4.170 0.000 0.000 0.287 285 I C -0.038 176.055 176.117 -0.040 0.000 1.008 285 I CA -0.626 60.650 61.300 -0.040 0.000 1.104 285 I CB 2.093 40.062 38.000 -0.051 0.000 1.264 285 I HN -0.030 nan 8.210 nan 0.000 0.438 286 K N 6.390 126.773 120.400 -0.028 0.000 2.453 286 K HA 0.098 4.418 4.320 0.000 0.000 0.280 286 K C 0.575 177.157 176.600 -0.030 0.000 1.045 286 K CA 0.382 56.655 56.287 -0.024 0.000 1.059 286 K CB 0.262 32.752 32.500 -0.016 0.000 0.901 286 K HN 0.585 nan 8.250 nan 0.000 0.475 287 R N 0.718 121.200 120.500 -0.031 0.000 4.024 287 R HA -0.198 4.142 4.340 0.000 0.000 0.391 287 R C 0.476 176.746 176.300 -0.049 0.000 1.157 287 R CA 0.990 57.070 56.100 -0.033 0.000 1.215 287 R CB -1.948 28.338 30.300 -0.023 0.000 1.738 287 R HN 0.824 nan 8.270 nan 0.000 0.566 288 G N 0.317 109.080 108.800 -0.062 0.000 2.476 288 G HA2 0.372 4.332 3.960 0.000 0.000 0.269 288 G HA3 0.372 4.332 3.960 0.000 0.000 0.269 288 G C -0.162 174.652 174.900 -0.144 0.000 1.195 288 G CA 0.058 45.109 45.100 -0.082 0.000 0.843 288 G HN 0.081 nan 8.290 nan 0.000 0.545 289 S N -0.325 115.281 115.700 -0.157 0.000 2.603 289 S HA 0.417 4.887 4.470 0.000 0.000 0.268 289 S C 0.534 174.947 174.600 -0.312 0.000 1.317 289 S CA -0.411 57.627 58.200 -0.270 0.000 1.012 289 S CB 0.622 63.726 63.200 -0.160 0.000 0.926 289 S HN 0.464 nan 8.310 nan 0.000 0.539 290 S N 2.747 118.137 115.700 -0.516 0.000 2.474 290 S HA 0.279 4.749 4.470 0.000 0.000 0.320 290 S C 0.949 175.435 174.600 -0.190 0.000 1.067 290 S CA -0.827 57.170 58.200 -0.338 0.000 1.127 290 S CB 1.160 64.120 63.200 -0.399 0.000 0.971 290 S HN 0.572 nan 8.310 nan 0.000 0.472 291 V N 2.862 122.715 119.914 -0.100 0.000 2.446 291 V HA -0.073 4.047 4.120 0.000 0.000 0.244 291 V C 2.080 178.168 176.094 -0.010 0.000 1.039 291 V CA 1.353 63.629 62.300 -0.040 0.000 1.045 291 V CB -0.772 31.033 31.823 -0.031 0.000 0.681 291 V HN 0.723 nan 8.190 nan 0.000 0.459 292 T N -0.016 114.531 114.554 -0.012 0.000 3.228 292 T HA -0.033 4.317 4.350 0.000 0.000 0.261 292 T C 0.889 175.611 174.700 0.037 0.000 1.171 292 T CA 0.806 62.914 62.100 0.012 0.000 1.056 292 T CB -0.235 68.639 68.868 0.011 0.000 0.938 292 T HN 0.323 nan 8.240 nan 0.000 0.539 293 S N 1.237 116.961 115.700 0.040 0.000 2.474 293 S HA 0.260 4.730 4.470 0.000 0.000 0.320 293 S C 1.341 176.002 174.600 0.103 0.000 1.067 293 S CA -0.900 57.352 58.200 0.087 0.000 1.127 293 S CB 0.244 63.515 63.200 0.118 0.000 0.971 293 S HN 0.055 nan 8.310 nan 0.000 0.472 294 K N 2.989 123.437 120.400 0.079 0.000 2.020 294 K HA -0.131 4.189 4.320 0.000 0.000 0.212 294 K C 1.793 178.429 176.600 0.061 0.000 1.050 294 K CA 1.148 57.471 56.287 0.059 0.000 0.929 294 K CB -0.615 31.911 32.500 0.043 0.000 0.714 294 K HN 0.592 nan 8.250 nan 0.000 0.443 295 L N 0.417 121.677 121.223 0.062 0.000 1.989 295 L HA -0.205 4.136 4.340 0.000 0.000 0.211 295 L C 2.378 179.300 176.870 0.088 0.000 1.071 295 L CA 1.703 56.557 54.840 0.022 0.000 0.749 295 L CB -0.889 41.174 42.059 0.007 0.000 0.890 295 L HN 0.146 nan 8.230 nan 0.000 0.431 296 Y N -0.024 120.317 120.300 0.069 0.000 2.114 296 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 296 Y C 2.687 178.685 175.900 0.163 0.000 1.143 296 Y CA 1.978 60.185 58.100 0.178 0.000 1.135 296 Y CB -0.361 38.191 38.460 0.154 0.000 0.980 296 Y HN 0.303 nan 8.280 nan 0.000 0.499 297 Q N -0.351 119.666 119.800 0.362 0.000 2.152 297 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 297 Q C 2.474 178.546 176.000 0.120 0.000 0.985 297 Q CA 1.497 57.434 55.803 0.223 0.000 0.863 297 Q CB -1.078 27.730 28.738 0.118 0.000 0.904 297 Q HN 0.650 nan 8.270 nan 0.000 0.422 298 G N 0.005 108.837 108.800 0.053 0.000 2.404 298 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 298 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 298 G C 1.625 176.455 174.900 -0.117 0.000 1.174 298 G CA 0.903 45.983 45.100 -0.033 0.000 0.780 298 G HN 0.277 nan 8.290 nan 0.000 0.537 299 V N 1.773 121.560 119.914 -0.211 0.000 2.343 299 V HA -0.145 3.975 4.120 0.000 0.000 0.247 299 V C 3.342 179.088 176.094 -0.580 0.000 1.051 299 V CA 1.933 63.929 62.300 -0.507 0.000 1.036 299 V CB -0.948 30.376 31.823 -0.831 0.000 0.654 299 V HN 0.471 nan 8.190 nan 0.000 0.451 300 A N 0.194 122.880 122.820 -0.224 0.000 1.908 300 A HA -0.278 4.042 4.320 0.000 0.000 0.218 300 A C 2.266 179.858 177.584 0.013 0.000 1.181 300 A CA 2.167 54.278 52.037 0.123 0.000 0.627 300 A CB -0.466 18.793 19.000 0.433 0.000 0.818 300 A HN 0.597 nan 8.150 nan 0.000 0.445 301 K N -0.411 119.977 120.400 -0.020 0.000 2.211 301 K HA 0.042 4.362 4.320 0.000 0.000 0.203 301 K C 2.102 178.659 176.600 -0.072 0.000 1.050 301 K CA 0.959 57.229 56.287 -0.028 0.000 0.945 301 K CB -0.219 32.268 32.500 -0.022 0.000 0.732 301 K HN 0.462 nan 8.250 nan 0.000 0.451 302 A N 0.705 123.443 122.820 -0.136 0.000 1.943 302 A HA -0.008 4.312 4.320 0.000 0.000 0.213 302 A C 1.330 178.812 177.584 -0.170 0.000 1.181 302 A CA 0.918 52.865 52.037 -0.150 0.000 0.653 302 A CB 0.188 19.079 19.000 -0.182 0.000 0.833 302 A HN 0.208 nan 8.150 nan 0.000 0.451 303 T N -2.196 112.225 114.554 -0.223 0.000 2.885 303 T HA 0.453 4.803 4.350 0.000 0.000 0.285 303 T C 0.743 175.369 174.700 -0.124 0.000 1.019 303 T CA 0.180 62.142 62.100 -0.229 0.000 1.010 303 T CB 1.635 70.343 68.868 -0.267 0.000 1.022 303 T HN 0.101 nan 8.240 nan 0.000 0.466 304 T N 2.645 117.102 114.554 -0.161 0.000 3.044 304 T HA 0.136 4.486 4.350 0.000 0.000 0.255 304 T C 0.730 175.435 174.700 0.007 0.000 1.073 304 T CA 0.291 62.356 62.100 -0.059 0.000 1.125 304 T CB 0.140 68.960 68.868 -0.079 0.000 0.908 304 T HN 0.440 nan 8.240 nan 0.000 0.480 305 Q N 1.444 121.234 119.800 -0.018 0.000 2.317 305 Q HA 0.332 4.672 4.340 0.000 0.000 0.229 305 Q C -2.510 173.602 176.000 0.186 0.000 0.984 305 Q CA -2.556 53.306 55.803 0.097 0.000 0.911 305 Q CB -0.324 28.523 28.738 0.182 0.000 1.217 305 Q HN 0.116 nan 8.270 nan 0.000 0.501 306 P HA 0.039 nan 4.420 nan 0.000 0.265 306 P C -0.919 176.460 177.300 0.132 0.000 1.193 306 P CA 0.406 63.546 63.100 0.066 0.000 0.765 306 P CB 0.221 31.940 31.700 0.031 0.000 0.823 307 F N -0.215 119.708 119.950 -0.045 0.000 2.985 307 F HA 0.793 5.321 4.527 0.000 0.000 0.322 307 F C -1.968 173.732 175.800 -0.165 0.000 1.187 307 F CA -0.986 56.952 58.000 -0.103 0.000 0.910 307 F CB 1.315 40.234 39.000 -0.135 0.000 1.411 307 F HN 0.128 nan 8.300 nan 0.000 0.492 308 D N 0.594 121.016 120.400 0.036 0.000 2.878 308 D HA 0.595 5.235 4.640 0.000 0.000 0.211 308 D C -1.838 174.523 176.300 0.102 0.000 1.271 308 D CA -0.001 53.917 54.000 -0.137 0.000 0.845 308 D CB 2.160 42.914 40.800 -0.077 0.000 1.679 308 D HN 1.115 nan 8.370 nan 0.000 0.536 309 A N 1.719 124.554 122.820 0.025 0.000 2.414 309 A HA 0.846 5.166 4.320 0.000 0.000 0.306 309 A C -0.937 176.737 177.584 0.149 0.000 1.054 309 A CA -0.437 51.662 52.037 0.102 0.000 0.724 309 A CB 1.807 20.819 19.000 0.019 0.000 1.267 309 A HN 0.336 nan 8.150 nan 0.000 0.418 310 S N -0.630 115.186 115.700 0.194 0.000 2.570 310 S HA 0.731 5.202 4.470 0.000 0.000 0.270 310 S C -0.470 174.229 174.600 0.165 0.000 1.149 310 S CA -0.022 58.282 58.200 0.174 0.000 0.837 310 S CB 1.818 65.113 63.200 0.157 0.000 1.124 310 S HN 1.760 nan 8.310 nan 0.000 0.465 311 A N 1.543 124.410 122.820 0.079 0.000 2.320 311 A HA 0.674 4.994 4.320 0.000 0.000 0.287 311 A C -0.748 176.805 177.584 -0.052 0.000 1.181 311 A CA -0.156 51.862 52.037 -0.031 0.000 0.831 311 A CB -0.297 18.674 19.000 -0.048 0.000 1.102 311 A HN 0.633 nan 8.150 nan 0.000 0.513 312 F N 2.888 122.672 119.950 -0.276 0.000 2.397 312 F HA 0.631 5.158 4.527 0.000 0.000 0.331 312 F C -0.028 175.567 175.800 -0.341 0.000 1.090 312 F CA -0.575 57.296 58.000 -0.216 0.000 1.065 312 F CB 1.373 40.297 39.000 -0.126 0.000 1.184 312 F HN 0.621 nan 8.300 nan 0.000 0.499 313 N N 3.585 121.645 118.700 -1.066 0.000 2.600 313 N HA 0.499 5.239 4.740 0.000 0.000 0.272 313 N C -2.390 172.711 175.510 -0.682 0.000 1.095 313 N CA -0.427 52.255 53.050 -0.612 0.000 0.993 313 N CB 1.601 39.994 38.487 -0.156 0.000 1.603 313 N HN 0.379 nan 8.380 nan 0.000 0.526 314 V N 2.595 122.220 119.914 -0.482 0.000 2.709 314 V HA 0.617 4.737 4.120 0.000 0.000 0.308 314 V C -0.932 174.957 176.094 -0.340 0.000 1.062 314 V CA -0.940 61.103 62.300 -0.429 0.000 0.901 314 V CB 2.105 33.698 31.823 -0.383 0.000 1.003 314 V HN 0.665 nan 8.190 nan 0.000 0.425 315 N N 2.992 121.458 118.700 -0.389 0.000 2.483 315 N HA 0.551 5.291 4.740 0.000 0.000 0.267 315 N C -1.313 174.025 175.510 -0.287 0.000 0.998 315 N CA -0.267 52.642 53.050 -0.235 0.000 0.918 315 N CB 1.745 40.174 38.487 -0.097 0.000 1.215 315 N HN 0.641 nan 8.380 nan 0.000 0.500 316 Y N -0.169 120.177 120.300 0.077 0.000 2.568 316 Y HA 0.146 4.696 4.550 0.000 0.000 0.327 316 Y C 2.064 178.007 175.900 0.071 0.000 1.163 316 Y CA -0.807 57.338 58.100 0.075 0.000 1.219 316 Y CB 1.190 39.691 38.460 0.067 0.000 1.308 316 Y HN 0.492 nan 8.280 nan 0.000 0.503 317 S N 0.058 115.915 115.700 0.262 0.000 2.368 317 S HA -0.263 4.207 4.470 0.000 0.000 0.226 317 S C 0.860 175.542 174.600 0.137 0.000 1.044 317 S CA 2.118 60.416 58.200 0.162 0.000 1.062 317 S CB -0.421 62.864 63.200 0.141 0.000 0.931 317 S HN 0.854 nan 8.310 nan 0.000 0.440 318 D N -0.191 120.294 120.400 0.143 0.000 2.538 318 D HA 0.528 5.168 4.640 0.000 0.000 0.231 318 D C 0.188 176.591 176.300 0.173 0.000 1.229 318 D CA -0.080 53.996 54.000 0.126 0.000 0.828 318 D CB 0.377 41.229 40.800 0.087 0.000 1.035 318 D HN 0.348 nan 8.370 nan 0.000 0.495 319 S N -2.095 113.743 115.700 0.229 0.000 0.000 319 S HA 0.683 5.153 4.470 0.000 0.000 0.000 319 S C -1.419 173.375 174.600 0.323 0.000 0.000 319 S CA -0.249 58.125 58.200 0.290 0.000 0.000 319 S CB 0.886 64.342 63.200 0.427 0.000 0.000 319 S HN 0.670 nan 8.310 nan 0.000 0.000 320 G N 0.143 109.150 108.800 0.344 0.000 2.523 320 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 320 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 320 G C -2.448 172.598 174.900 0.244 0.000 1.450 320 G CA -0.601 44.646 45.100 0.244 0.000 0.790 320 G HN 0.759 nan 8.290 nan 0.000 0.496 321 L N -0.052 121.275 121.223 0.174 0.000 2.401 321 L HA 0.777 5.117 4.340 0.000 0.000 0.266 321 L C -1.417 175.553 176.870 0.167 0.000 0.991 321 L CA -0.827 54.149 54.840 0.227 0.000 0.818 321 L CB 2.551 44.825 42.059 0.358 0.000 1.321 321 L HN 0.574 nan 8.230 nan 0.000 0.413 322 F N 1.160 121.135 119.950 0.042 0.000 2.581 322 F HA 0.826 5.353 4.527 0.000 0.000 0.311 322 F C -0.023 175.908 175.800 0.217 0.000 1.113 322 F CA 0.080 58.086 58.000 0.010 0.000 0.935 322 F CB 2.128 40.920 39.000 -0.347 0.000 1.232 322 F HN 0.534 nan 8.300 nan 0.000 0.445 323 G N 3.434 111.885 108.800 -0.582 0.000 2.441 323 G HA2 0.389 4.349 3.960 0.000 0.000 0.225 323 G HA3 0.389 4.349 3.960 0.000 0.000 0.225 323 G C -1.991 172.728 174.900 -0.302 0.000 1.200 323 G CA -0.143 44.752 45.100 -0.341 0.000 0.947 323 G HN 0.991 nan 8.290 nan 0.000 0.484 324 F N -1.204 118.654 119.950 -0.153 0.000 2.599 324 F HA 0.858 5.385 4.527 0.000 0.000 0.311 324 F C -1.373 174.439 175.800 0.019 0.000 1.076 324 F CA -1.867 56.089 58.000 -0.072 0.000 0.937 324 F CB 1.903 40.836 39.000 -0.112 0.000 1.282 324 F HN 0.600 nan 8.300 nan 0.000 0.460 325 Y N 2.066 122.454 120.300 0.145 0.000 2.341 325 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 325 Y C -0.202 175.773 175.900 0.126 0.000 0.965 325 Y CA -0.377 57.748 58.100 0.041 0.000 1.108 325 Y CB 1.675 40.144 38.460 0.014 0.000 1.180 325 Y HN 1.028 nan 8.280 nan 0.000 0.458 326 T N 3.697 118.219 114.554 -0.052 0.000 2.927 326 T HA 0.798 5.148 4.350 0.000 0.000 0.286 326 T C -0.952 173.676 174.700 -0.120 0.000 1.040 326 T CA -0.808 61.312 62.100 0.033 0.000 1.010 326 T CB 1.818 70.711 68.868 0.042 0.000 1.177 326 T HN 0.528 nan 8.240 nan 0.000 0.546 327 I N 1.669 122.194 120.570 -0.076 0.000 2.651 327 I HA 0.470 4.640 4.170 0.000 0.000 0.287 327 I C -0.718 175.368 176.117 -0.053 0.000 1.244 327 I CA -0.647 60.513 61.300 -0.234 0.000 1.061 327 I CB 2.111 39.903 38.000 -0.347 0.000 1.286 327 I HN 1.054 nan 8.210 nan 0.000 0.434 328 S N 3.716 119.398 115.700 -0.029 0.000 2.625 328 S HA 0.521 4.991 4.470 0.000 0.000 0.271 328 S C -1.035 173.598 174.600 0.056 0.000 1.161 328 S CA -1.105 57.130 58.200 0.058 0.000 0.820 328 S CB 1.937 65.173 63.200 0.061 0.000 1.137 328 S HN 0.572 nan 8.310 nan 0.000 0.470 329 Q N 0.161 120.016 119.800 0.092 0.000 2.474 329 Q HA 0.365 4.705 4.340 0.000 0.000 0.256 329 Q C 1.592 177.590 176.000 -0.004 0.000 1.048 329 Q CA 0.230 56.065 55.803 0.052 0.000 0.922 329 Q CB 0.470 29.253 28.738 0.075 0.000 1.288 329 Q HN 0.891 nan 8.270 nan 0.000 0.484 330 A N 1.937 124.740 122.820 -0.029 0.000 1.883 330 A HA -0.221 4.099 4.320 0.000 0.000 0.217 330 A C 2.059 179.582 177.584 -0.102 0.000 1.186 330 A CA 2.011 54.020 52.037 -0.045 0.000 0.624 330 A CB -0.952 18.029 19.000 -0.031 0.000 0.822 330 A HN 0.861 nan 8.150 nan 0.000 0.444 331 A N -1.524 121.167 122.820 -0.214 0.000 2.019 331 A HA -0.136 4.184 4.320 0.000 0.000 0.219 331 A C 1.703 179.096 177.584 -0.319 0.000 1.164 331 A CA 1.480 53.329 52.037 -0.314 0.000 0.644 331 A CB -0.641 18.080 19.000 -0.464 0.000 0.805 331 A HN 0.662 nan 8.150 nan 0.000 0.449 332 H N -1.283 117.784 119.070 -0.006 0.000 2.542 332 H HA 0.455 5.011 4.556 0.000 0.000 0.283 332 H C 2.000 177.305 175.328 -0.038 0.000 1.059 332 H CA 0.343 56.378 56.048 -0.022 0.000 1.162 332 H CB -0.331 29.419 29.762 -0.020 0.000 1.539 332 H HN 0.506 nan 8.280 nan 0.000 0.543 333 A N 1.042 123.882 122.820 0.033 0.000 1.908 333 A HA -0.103 4.217 4.320 0.000 0.000 0.218 333 A C 2.695 180.278 177.584 -0.002 0.000 1.181 333 A CA 1.599 53.638 52.037 0.003 0.000 0.627 333 A CB -1.061 17.927 19.000 -0.020 0.000 0.818 333 A HN 0.443 nan 8.150 nan 0.000 0.445 334 G N 0.671 109.474 108.800 0.005 0.000 2.545 334 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 334 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 334 G C 1.396 176.296 174.900 -0.000 0.000 1.218 334 G CA 1.332 46.437 45.100 0.008 0.000 0.787 334 G HN 0.788 nan 8.290 nan 0.000 0.571 335 E N 0.099 120.299 120.200 -0.000 0.000 2.118 335 E HA -0.106 4.244 4.350 0.000 0.000 0.195 335 E C 2.463 179.008 176.600 -0.091 0.000 0.992 335 E CA 1.320 57.698 56.400 -0.036 0.000 0.804 335 E CB -0.554 29.126 29.700 -0.032 0.000 0.741 335 E HN 0.290 nan 8.360 nan 0.000 0.458 336 V N 1.613 121.465 119.914 -0.102 0.000 2.407 336 V HA -0.234 3.886 4.120 0.000 0.000 0.248 336 V C 2.335 178.336 176.094 -0.154 0.000 1.055 336 V CA 1.625 63.812 62.300 -0.189 0.000 1.049 336 V CB -0.432 31.289 31.823 -0.170 0.000 0.662 336 V HN 0.298 nan 8.190 nan 0.000 0.455 337 I N -0.820 119.716 120.570 -0.057 0.000 2.286 337 I HA -0.158 4.012 4.170 0.000 0.000 0.245 337 I C 2.741 178.848 176.117 -0.016 0.000 1.104 337 I CA 1.283 62.600 61.300 0.028 0.000 1.397 337 I CB -0.436 37.620 38.000 0.093 0.000 1.072 337 I HN 0.151 nan 8.210 nan 0.000 0.417 338 R N 0.884 121.371 120.500 -0.023 0.000 2.081 338 R HA -0.126 4.214 4.340 0.000 0.000 0.235 338 R C 2.488 178.734 176.300 -0.090 0.000 1.131 338 R CA 1.481 57.568 56.100 -0.023 0.000 0.960 338 R CB -0.421 29.873 30.300 -0.010 0.000 0.856 338 R HN 0.361 nan 8.270 nan 0.000 0.436 339 A N 1.164 123.902 122.820 -0.137 0.000 1.908 339 A HA -0.171 4.149 4.320 0.000 0.000 0.218 339 A C 2.345 179.783 177.584 -0.242 0.000 1.181 339 A CA 1.845 53.778 52.037 -0.172 0.000 0.627 339 A CB -0.645 18.229 19.000 -0.211 0.000 0.818 339 A HN 0.423 nan 8.150 nan 0.000 0.445 340 A N -1.188 121.406 122.820 -0.377 0.000 1.972 340 A HA -0.090 4.230 4.320 0.000 0.000 0.219 340 A C 2.209 179.391 177.584 -0.670 0.000 1.169 340 A CA 1.765 53.404 52.037 -0.662 0.000 0.635 340 A CB -0.452 17.861 19.000 -1.145 0.000 0.810 340 A HN 0.468 nan 8.150 nan 0.000 0.446 341 M N 0.056 119.422 119.600 -0.391 0.000 2.099 341 M HA -0.118 4.362 4.480 0.000 0.000 0.262 341 M C 1.614 177.912 176.300 -0.003 0.000 1.067 341 M CA 1.227 56.495 55.300 -0.052 0.000 1.124 341 M CB -1.132 31.538 32.600 0.118 0.000 1.353 341 M HN 0.462 nan 8.290 nan 0.000 0.410 342 N N 0.240 118.914 118.700 -0.044 0.000 2.223 342 N HA -0.168 4.572 4.740 0.000 0.000 0.185 342 N C 1.609 177.105 175.510 -0.023 0.000 1.016 342 N CA 1.038 54.078 53.050 -0.016 0.000 0.863 342 N CB -0.377 38.090 38.487 -0.033 0.000 0.983 342 N HN 0.407 nan 8.380 nan 0.000 0.429 343 Q N 0.539 120.295 119.800 -0.075 0.000 2.291 343 Q HA 0.049 4.389 4.340 0.000 0.000 0.205 343 Q C 2.185 178.170 176.000 -0.025 0.000 0.970 343 Q CA 0.479 56.246 55.803 -0.061 0.000 0.876 343 Q CB -0.065 28.610 28.738 -0.105 0.000 0.935 343 Q HN 0.452 nan 8.270 nan 0.000 0.455 344 L N -0.099 121.118 121.223 -0.011 0.000 2.127 344 L HA -0.102 4.238 4.340 0.000 0.000 0.203 344 L C 2.284 179.235 176.870 0.134 0.000 1.080 344 L CA 0.806 55.683 54.840 0.062 0.000 0.768 344 L CB -0.100 42.006 42.059 0.079 0.000 0.924 344 L HN 0.082 nan 8.230 nan 0.000 0.444 345 K N 0.237 120.716 120.400 0.132 0.000 1.973 345 K HA -0.131 4.189 4.320 0.000 0.000 0.212 345 K C 2.160 178.802 176.600 0.070 0.000 1.047 345 K CA 1.391 57.747 56.287 0.115 0.000 0.937 345 K CB -0.493 32.060 32.500 0.089 0.000 0.721 345 K HN 0.216 nan 8.250 nan 0.000 0.440 346 A N 1.564 124.410 122.820 0.044 0.000 2.054 346 A HA -0.248 4.072 4.320 0.000 0.000 0.223 346 A C 2.287 179.888 177.584 0.029 0.000 1.169 346 A CA 2.232 54.285 52.037 0.027 0.000 0.655 346 A CB -0.702 18.306 19.000 0.013 0.000 0.812 346 A HN 0.441 nan 8.150 nan 0.000 0.462 347 A N -1.041 121.803 122.820 0.039 0.000 1.984 347 A HA 0.444 4.765 4.320 0.000 0.000 0.214 347 A C 2.355 179.961 177.584 0.037 0.000 1.173 347 A CA 1.296 53.355 52.037 0.036 0.000 0.673 347 A CB -0.684 18.341 19.000 0.043 0.000 0.830 347 A HN 1.043 nan 8.150 nan 0.000 0.453 348 A N -0.398 122.458 122.820 0.059 0.000 2.067 348 A HA -0.062 4.258 4.320 0.000 0.000 0.219 348 A C 1.423 179.027 177.584 0.034 0.000 1.158 348 A CA 0.883 52.954 52.037 0.057 0.000 0.661 348 A CB -0.303 18.756 19.000 0.098 0.000 0.801 348 A HN 0.605 nan 8.150 nan 0.000 0.452 349 Q N -0.666 119.153 119.800 0.032 0.000 3.041 349 Q HA 0.390 4.730 4.340 0.000 0.000 0.372 349 Q C 0.917 176.925 176.000 0.012 0.000 1.241 349 Q CA 0.041 55.856 55.803 0.020 0.000 1.010 349 Q CB -0.078 28.673 28.738 0.022 0.000 1.467 349 Q HN 0.643 nan 8.270 nan 0.000 0.462 350 G N 0.791 109.596 108.800 0.007 0.000 2.230 350 G HA2 -0.367 3.594 3.960 0.000 0.000 0.270 350 G HA3 -0.367 3.594 3.960 0.000 0.000 0.270 350 G C 0.746 175.649 174.900 0.004 0.000 0.987 350 G CA 0.308 45.408 45.100 0.001 0.000 0.664 350 G HN 0.655 nan 8.290 nan 0.000 0.539 351 G N -0.569 108.236 108.800 0.009 0.000 3.324 351 G HA2 0.388 4.349 3.960 0.000 0.000 0.232 351 G HA3 0.388 4.349 3.960 0.000 0.000 0.232 351 G C 0.065 174.970 174.900 0.009 0.000 1.213 351 G CA 0.600 45.705 45.100 0.009 0.000 1.637 351 G HN 0.955 nan 8.290 nan 0.000 0.572 352 V N 0.631 120.548 119.914 0.005 0.000 2.409 352 V HA 0.244 4.364 4.120 0.000 0.000 0.290 352 V C 0.535 176.630 176.094 0.002 0.000 1.017 352 V CA -0.760 61.543 62.300 0.005 0.000 0.841 352 V CB 1.353 33.177 31.823 0.001 0.000 1.003 352 V HN 0.227 nan 8.190 nan 0.000 0.426 353 T N 2.951 117.508 114.554 0.004 0.000 2.795 353 T HA 0.026 4.376 4.350 0.000 0.000 0.314 353 T C 1.186 175.885 174.700 -0.001 0.000 1.069 353 T CA 0.191 62.291 62.100 0.001 0.000 1.071 353 T CB 0.957 69.827 68.868 0.003 0.000 0.988 353 T HN 0.869 nan 8.240 nan 0.000 0.543 354 E N 0.365 120.563 120.200 -0.004 0.000 2.299 354 E HA -0.032 4.318 4.350 0.000 0.000 0.193 354 E C 1.911 178.508 176.600 -0.005 0.000 0.998 354 E CA 0.862 57.258 56.400 -0.006 0.000 0.851 354 E CB 0.069 29.765 29.700 -0.008 0.000 0.795 354 E HN 0.731 nan 8.360 nan 0.000 0.492 355 E N -0.137 120.061 120.200 -0.003 0.000 2.170 355 E HA -0.135 4.215 4.350 0.000 0.000 0.191 355 E C 0.817 177.417 176.600 0.001 0.000 0.981 355 E CA 0.885 57.284 56.400 -0.002 0.000 0.830 355 E CB 0.101 29.800 29.700 -0.002 0.000 0.775 355 E HN 0.193 nan 8.360 nan 0.000 0.470 356 D N 0.400 120.803 120.400 0.005 0.000 2.104 356 D HA -0.157 4.483 4.640 0.000 0.000 0.194 356 D C 1.984 178.292 176.300 0.014 0.000 0.994 356 D CA 1.120 55.127 54.000 0.012 0.000 0.830 356 D CB -0.209 40.601 40.800 0.016 0.000 0.959 356 D HN 0.087 nan 8.370 nan 0.000 0.452 357 V N 0.726 120.645 119.914 0.007 0.000 2.594 357 V HA -0.192 3.928 4.120 0.000 0.000 0.253 357 V C 2.311 178.404 176.094 -0.001 0.000 1.069 357 V CA 1.719 64.021 62.300 0.004 0.000 1.082 357 V CB -0.652 31.167 31.823 -0.007 0.000 0.680 357 V HN 0.238 nan 8.190 nan 0.000 0.469 358 T N -0.479 114.073 114.554 -0.004 0.000 2.770 358 T HA -0.120 4.230 4.350 0.000 0.000 0.263 358 T C 1.951 176.644 174.700 -0.013 0.000 1.039 358 T CA 1.181 63.275 62.100 -0.010 0.000 1.142 358 T CB -0.102 68.761 68.868 -0.009 0.000 0.868 358 T HN 0.464 nan 8.240 nan 0.000 0.435 359 K N 1.394 121.790 120.400 -0.008 0.000 2.002 359 K HA 0.028 4.348 4.320 0.000 0.000 0.209 359 K C 2.729 179.315 176.600 -0.023 0.000 1.048 359 K CA 1.230 57.510 56.287 -0.013 0.000 0.930 359 K CB -0.402 32.096 32.500 -0.003 0.000 0.714 359 K HN 0.248 nan 8.250 nan 0.000 0.438 360 A N 2.098 124.917 122.820 -0.000 0.000 1.917 360 A HA -0.251 4.069 4.320 0.000 0.000 0.219 360 A C 1.903 179.452 177.584 -0.058 0.000 1.182 360 A CA 1.825 53.867 52.037 0.009 0.000 0.633 360 A CB -0.445 18.606 19.000 0.085 0.000 0.819 360 A HN 0.252 nan 8.150 nan 0.000 0.448 361 K N -0.445 119.936 120.400 -0.032 0.000 2.280 361 K HA -0.109 4.211 4.320 0.000 0.000 0.202 361 K C 1.586 178.145 176.600 -0.069 0.000 1.047 361 K CA 1.161 57.423 56.287 -0.042 0.000 0.942 361 K CB -0.161 32.324 32.500 -0.025 0.000 0.739 361 K HN 0.484 nan 8.250 nan 0.000 0.457 362 N N 1.091 119.748 118.700 -0.072 0.000 2.148 362 N HA -0.108 4.632 4.740 0.000 0.000 0.186 362 N C 1.753 177.196 175.510 -0.112 0.000 1.031 362 N CA 1.084 54.093 53.050 -0.068 0.000 0.848 362 N CB -0.118 38.340 38.487 -0.048 0.000 1.005 362 N HN 0.269 nan 8.380 nan 0.000 0.427 363 Q N 0.481 120.176 119.800 -0.174 0.000 2.152 363 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 363 Q C 1.938 177.676 176.000 -0.436 0.000 0.985 363 Q CA 0.987 56.628 55.803 -0.270 0.000 0.863 363 Q CB -0.131 28.429 28.738 -0.296 0.000 0.904 363 Q HN 0.174 nan 8.270 nan 0.000 0.422 364 L N 1.292 122.192 121.223 -0.539 0.000 2.005 364 L HA -0.151 4.189 4.340 0.000 0.000 0.207 364 L C 1.831 178.671 176.870 -0.051 0.000 1.072 364 L CA 1.872 56.511 54.840 -0.336 0.000 0.744 364 L CB -0.433 41.562 42.059 -0.106 0.000 0.895 364 L HN 0.018 nan 8.230 nan 0.000 0.433 365 K N -0.636 119.741 120.400 -0.038 0.000 2.057 365 K HA -0.128 4.192 4.320 0.000 0.000 0.207 365 K C 2.035 178.686 176.600 0.084 0.000 1.049 365 K CA 1.336 57.649 56.287 0.043 0.000 0.931 365 K CB -0.354 32.153 32.500 0.012 0.000 0.714 365 K HN 0.453 nan 8.250 nan 0.000 0.440 366 A N 1.212 124.038 122.820 0.009 0.000 1.835 366 A HA -0.186 4.134 4.320 0.000 0.000 0.215 366 A C 2.307 179.903 177.584 0.019 0.000 1.199 366 A CA 2.217 54.258 52.037 0.005 0.000 0.615 366 A CB -1.258 17.726 19.000 -0.027 0.000 0.838 366 A HN 0.249 nan 8.150 nan 0.000 0.444 367 T N -1.149 113.413 114.554 0.014 0.000 2.565 367 T HA -0.301 4.049 4.350 0.000 0.000 0.265 367 T C 1.751 176.489 174.700 0.063 0.000 1.082 367 T CA 2.254 64.383 62.100 0.049 0.000 1.173 367 T CB -0.712 68.220 68.868 0.106 0.000 0.864 367 T HN 0.579 nan 8.240 nan 0.000 0.425 368 Y N 1.672 121.980 120.300 0.013 0.000 2.096 368 Y HA -0.217 4.333 4.550 0.000 0.000 0.278 368 Y C 2.143 178.046 175.900 0.005 0.000 1.192 368 Y CA 1.408 59.516 58.100 0.012 0.000 1.143 368 Y CB -0.705 37.760 38.460 0.007 0.000 0.963 368 Y HN 0.190 nan 8.280 nan 0.000 0.505 369 L N -0.511 120.626 121.223 -0.144 0.000 2.131 369 L HA -0.269 4.071 4.340 0.000 0.000 0.210 369 L C 2.496 179.252 176.870 -0.191 0.000 1.092 369 L CA 1.648 56.358 54.840 -0.217 0.000 0.759 369 L CB -0.399 41.655 42.059 -0.008 0.000 0.903 369 L HN 0.423 nan 8.230 nan 0.000 0.435 370 M N -1.501 118.029 119.600 -0.117 0.000 2.193 370 M HA -0.129 4.351 4.480 0.000 0.000 0.265 370 M C 2.428 178.665 176.300 -0.105 0.000 1.071 370 M CA 1.111 56.361 55.300 -0.084 0.000 1.140 370 M CB -0.278 32.298 32.600 -0.041 0.000 1.369 370 M HN 0.097 nan 8.290 nan 0.000 0.423 371 S N 0.947 116.571 115.700 -0.126 0.000 2.413 371 S HA -0.130 4.340 4.470 0.000 0.000 0.237 371 S C 1.668 176.187 174.600 -0.134 0.000 1.044 371 S CA 1.737 59.868 58.200 -0.115 0.000 1.024 371 S CB -0.709 62.421 63.200 -0.116 0.000 0.829 371 S HN 0.534 nan 8.310 nan 0.000 0.475 372 V N -0.740 119.054 119.914 -0.200 0.000 3.577 372 V HA 0.260 4.380 4.120 0.000 0.000 0.294 372 V C 1.377 177.414 176.094 -0.095 0.000 1.317 372 V CA 0.157 62.363 62.300 -0.156 0.000 1.169 372 V CB -0.686 31.007 31.823 -0.217 0.000 1.011 372 V HN 0.272 nan 8.190 nan 0.000 0.426 373 E N 1.982 122.134 120.200 -0.079 0.000 2.072 373 E HA -0.046 4.304 4.350 0.000 0.000 0.191 373 E C 1.244 177.825 176.600 -0.032 0.000 0.985 373 E CA 1.435 57.806 56.400 -0.048 0.000 0.801 373 E CB -0.073 29.604 29.700 -0.040 0.000 0.750 373 E HN 0.828 nan 8.360 nan 0.000 0.452 374 T N -1.942 112.593 114.554 -0.032 0.000 2.910 374 T HA 0.444 4.794 4.350 0.000 0.000 0.293 374 T C 1.115 175.805 174.700 -0.018 0.000 1.015 374 T CA -0.163 61.925 62.100 -0.020 0.000 1.094 374 T CB 1.823 70.679 68.868 -0.020 0.000 0.968 374 T HN 0.047 nan 8.240 nan 0.000 0.521 375 A N 1.387 124.203 122.820 -0.005 0.000 1.917 375 A HA -0.184 4.137 4.320 0.000 0.000 0.219 375 A C 2.379 179.963 177.584 -0.000 0.000 1.182 375 A CA 2.026 54.064 52.037 0.003 0.000 0.633 375 A CB -1.116 17.893 19.000 0.015 0.000 0.819 375 A HN 0.986 nan 8.150 nan 0.000 0.448 376 Q N -0.907 118.883 119.800 -0.016 0.000 2.124 376 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 376 Q C 2.051 178.022 176.000 -0.050 0.000 0.977 376 Q CA 1.565 57.337 55.803 -0.051 0.000 0.850 376 Q CB -0.429 28.254 28.738 -0.091 0.000 0.901 376 Q HN 0.619 nan 8.270 nan 0.000 0.429 377 G N 0.837 109.612 108.800 -0.042 0.000 2.394 377 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 377 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 377 G C 1.308 176.193 174.900 -0.025 0.000 1.165 377 G CA 0.624 45.700 45.100 -0.040 0.000 0.784 377 G HN 0.357 nan 8.290 nan 0.000 0.535 378 L N 0.425 121.634 121.223 -0.023 0.000 1.994 378 L HA 0.059 4.399 4.340 0.000 0.000 0.208 378 L C 2.573 179.452 176.870 0.014 0.000 1.071 378 L CA 1.745 56.575 54.840 -0.015 0.000 0.745 378 L CB -0.779 41.270 42.059 -0.017 0.000 0.892 378 L HN 0.188 nan 8.230 nan 0.000 0.431 379 L N 0.123 121.370 121.223 0.041 0.000 2.042 379 L HA -0.256 4.084 4.340 0.000 0.000 0.210 379 L C 2.300 179.268 176.870 0.164 0.000 1.076 379 L CA 2.230 57.133 54.840 0.105 0.000 0.749 379 L CB -0.941 41.209 42.059 0.152 0.000 0.893 379 L HN 0.546 nan 8.230 nan 0.000 0.432 380 N N -0.683 118.114 118.700 0.161 0.000 2.166 380 N HA -0.243 4.497 4.740 0.000 0.000 0.186 380 N C 1.848 177.397 175.510 0.065 0.000 1.019 380 N CA 1.398 54.576 53.050 0.214 0.000 0.856 380 N CB -0.102 38.450 38.487 0.109 0.000 0.993 380 N HN 0.459 nan 8.380 nan 0.000 0.426 381 E N 0.457 120.676 120.200 0.031 0.000 2.031 381 E HA -0.073 4.277 4.350 0.000 0.000 0.193 381 E C 1.916 178.512 176.600 -0.006 0.000 0.994 381 E CA 1.243 57.663 56.400 0.032 0.000 0.800 381 E CB -0.422 29.310 29.700 0.053 0.000 0.752 381 E HN 0.461 nan 8.360 nan 0.000 0.447 382 I N 0.179 120.735 120.570 -0.023 0.000 2.052 382 I HA -0.283 3.887 4.170 0.000 0.000 0.235 382 I C 2.442 178.416 176.117 -0.238 0.000 1.046 382 I CA 1.573 62.841 61.300 -0.053 0.000 1.308 382 I CB -1.006 36.951 38.000 -0.072 0.000 1.031 382 I HN 0.333 nan 8.210 nan 0.000 0.395 383 G N 0.026 108.485 108.800 -0.569 0.000 2.505 383 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 383 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 383 G C 1.735 176.136 174.900 -0.832 0.000 1.145 383 G CA 1.268 45.622 45.100 -1.244 0.000 0.761 383 G HN 0.404 nan 8.290 nan 0.000 0.571 384 S N 0.086 115.499 115.700 -0.478 0.000 2.365 384 S HA -0.169 4.301 4.470 0.000 0.000 0.225 384 S C 2.138 176.687 174.600 -0.085 0.000 1.039 384 S CA 1.705 59.828 58.200 -0.129 0.000 1.033 384 S CB -0.277 62.923 63.200 -0.000 0.000 0.887 384 S HN 0.713 nan 8.310 nan 0.000 0.447 385 E N 1.023 121.174 120.200 -0.082 0.000 2.051 385 E HA 0.005 4.355 4.350 0.000 0.000 0.189 385 E C 1.990 178.562 176.600 -0.048 0.000 0.979 385 E CA 0.732 57.109 56.400 -0.039 0.000 0.803 385 E CB -0.275 29.415 29.700 -0.016 0.000 0.761 385 E HN 0.446 nan 8.360 nan 0.000 0.451 386 A N 0.624 123.392 122.820 -0.086 0.000 2.234 386 A HA -0.112 4.209 4.320 0.000 0.000 0.216 386 A C 1.885 179.428 177.584 -0.069 0.000 1.167 386 A CA 0.851 52.844 52.037 -0.073 0.000 0.698 386 A CB -0.316 18.619 19.000 -0.110 0.000 0.779 386 A HN 0.383 nan 8.150 nan 0.000 0.475 387 L N -1.644 119.534 121.223 -0.074 0.000 2.362 387 L HA 0.312 4.652 4.340 0.000 0.000 0.204 387 L C 1.563 178.440 176.870 0.011 0.000 1.060 387 L CA 1.089 55.916 54.840 -0.022 0.000 0.827 387 L CB -0.053 42.008 42.059 0.004 0.000 1.027 387 L HN 0.285 nan 8.230 nan 0.000 0.474 388 L N -0.247 120.984 121.223 0.013 0.000 2.627 388 L HA 0.218 4.558 4.340 0.000 0.000 0.232 388 L C 0.499 177.382 176.870 0.021 0.000 1.150 388 L CA 0.781 55.639 54.840 0.030 0.000 0.917 388 L CB -0.538 41.545 42.059 0.041 0.000 1.104 388 L HN 0.552 nan 8.230 nan 0.000 0.445 389 S N -3.575 112.132 115.700 0.012 0.000 4.266 389 S HA 0.017 4.488 4.470 0.000 0.000 0.082 389 S C 0.914 175.519 174.600 0.008 0.000 0.850 389 S CA -0.099 58.108 58.200 0.010 0.000 0.971 389 S CB -0.884 62.320 63.200 0.007 0.000 0.764 389 S HN 0.344 nan 8.310 nan 0.000 0.752 390 G N 1.848 110.651 108.800 0.005 0.000 2.467 390 G HA2 -0.132 3.828 3.960 0.000 0.000 0.302 390 G HA3 -0.132 3.828 3.960 0.000 0.000 0.302 390 G C 0.388 175.297 174.900 0.015 0.000 0.930 390 G CA 1.571 46.675 45.100 0.007 0.000 1.008 390 G HN 1.815 nan 8.290 nan 0.000 0.512 391 T N -4.353 110.213 114.554 0.020 0.000 2.669 391 T HA 0.707 5.058 4.350 0.000 0.000 0.283 391 T C -0.902 173.851 174.700 0.089 0.000 1.019 391 T CA -0.386 61.737 62.100 0.039 0.000 1.039 391 T CB 2.592 71.471 68.868 0.018 0.000 1.374 391 T HN 0.779 nan 8.240 nan 0.000 0.523 392 H N 0.138 119.193 119.070 -0.024 0.000 3.277 392 H HA 0.321 4.877 4.556 0.000 0.000 0.329 392 H C -1.331 173.988 175.328 -0.014 0.000 1.034 392 H CA -0.299 55.737 56.048 -0.021 0.000 1.530 392 H CB 1.457 31.205 29.762 -0.024 0.000 1.837 392 H HN 0.743 nan 8.280 nan 0.000 0.493 393 T N 3.447 117.738 114.554 -0.438 0.000 2.870 393 T HA 0.332 4.682 4.350 0.000 0.000 0.300 393 T C 0.616 175.024 174.700 -0.487 0.000 0.989 393 T CA 0.127 62.021 62.100 -0.343 0.000 1.139 393 T CB 0.511 69.243 68.868 -0.228 0.000 0.920 393 T HN 0.641 nan 8.240 nan 0.000 0.537 394 A N 6.277 128.966 122.820 -0.219 0.000 2.477 394 A HA 0.327 4.648 4.320 0.000 0.000 0.246 394 A C -0.618 176.921 177.584 -0.074 0.000 1.078 394 A CA -1.273 50.712 52.037 -0.087 0.000 0.770 394 A CB 0.018 19.013 19.000 -0.008 0.000 1.011 394 A HN 0.597 nan 8.150 nan 0.000 0.494 395 P HA -0.166 nan 4.420 nan 0.000 0.229 395 P C 1.081 178.392 177.300 0.019 0.000 1.150 395 P CA 1.781 64.933 63.100 0.088 0.000 0.765 395 P CB 0.044 31.870 31.700 0.210 0.000 0.783 396 S N -1.626 114.071 115.700 -0.005 0.000 2.441 396 S HA 0.002 4.472 4.470 0.000 0.000 0.224 396 S C 1.941 176.512 174.600 -0.048 0.000 1.043 396 S CA 0.329 58.519 58.200 -0.016 0.000 0.948 396 S CB -1.266 61.932 63.200 -0.002 0.000 0.810 396 S HN -0.025 nan 8.310 nan 0.000 0.504 397 V N 1.902 121.778 119.914 -0.064 0.000 2.453 397 V HA -0.053 4.067 4.120 0.000 0.000 0.247 397 V C 2.572 178.600 176.094 -0.110 0.000 1.048 397 V CA 1.416 63.670 62.300 -0.077 0.000 1.049 397 V CB -0.690 31.085 31.823 -0.079 0.000 0.672 397 V HN 0.488 nan 8.190 nan 0.000 0.457 398 V N 0.433 120.250 119.914 -0.162 0.000 2.427 398 V HA -0.181 3.939 4.120 0.000 0.000 0.248 398 V C 2.522 178.489 176.094 -0.212 0.000 1.051 398 V CA 2.242 64.397 62.300 -0.241 0.000 1.048 398 V CB -0.287 31.271 31.823 -0.442 0.000 0.666 398 V HN 0.479 nan 8.190 nan 0.000 0.456 399 A N -0.708 122.014 122.820 -0.163 0.000 1.897 399 A HA -0.237 4.083 4.320 0.000 0.000 0.215 399 A C 2.252 179.791 177.584 -0.075 0.000 1.181 399 A CA 1.790 53.765 52.037 -0.104 0.000 0.620 399 A CB -0.696 18.273 19.000 -0.051 0.000 0.821 399 A HN 0.706 nan 8.150 nan 0.000 0.443 400 Q N -0.455 119.305 119.800 -0.067 0.000 2.135 400 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 400 Q C 1.615 177.583 176.000 -0.055 0.000 0.981 400 Q CA 1.655 57.427 55.803 -0.051 0.000 0.856 400 Q CB -0.079 28.631 28.738 -0.046 0.000 0.902 400 Q HN 0.428 nan 8.270 nan 0.000 0.425 401 K N 0.577 120.935 120.400 -0.070 0.000 2.103 401 K HA -0.059 4.262 4.320 0.000 0.000 0.204 401 K C 2.110 178.673 176.600 -0.061 0.000 1.052 401 K CA 0.468 56.715 56.287 -0.065 0.000 0.945 401 K CB -0.313 32.140 32.500 -0.078 0.000 0.722 401 K HN 0.341 nan 8.250 nan 0.000 0.443 402 I N 2.996 123.523 120.570 -0.072 0.000 2.162 402 I HA -0.260 3.910 4.170 0.000 0.000 0.238 402 I C 1.234 177.326 176.117 -0.041 0.000 1.076 402 I CA 2.010 63.276 61.300 -0.057 0.000 1.353 402 I CB -0.826 37.133 38.000 -0.068 0.000 1.063 402 I HN 0.149 nan 8.210 nan 0.000 0.408 403 D N 0.625 121.001 120.400 -0.040 0.000 2.218 403 D HA -0.150 4.490 4.640 0.000 0.000 0.204 403 D C 1.443 177.724 176.300 -0.031 0.000 0.976 403 D CA 1.015 54.996 54.000 -0.032 0.000 0.853 403 D CB -0.892 39.891 40.800 -0.029 0.000 0.939 403 D HN 0.393 nan 8.370 nan 0.000 0.481 404 S N 0.039 115.718 115.700 -0.034 0.000 3.864 404 S HA 0.333 4.803 4.470 0.000 0.000 0.202 404 S C -0.089 174.490 174.600 -0.035 0.000 1.402 404 S CA -0.829 57.352 58.200 -0.033 0.000 1.072 404 S CB -0.477 62.703 63.200 -0.033 0.000 1.383 404 S HN 0.069 nan 8.310 nan 0.000 0.458 405 V N 2.607 122.499 119.914 -0.036 0.000 2.462 405 V HA 0.358 4.478 4.120 0.000 0.000 0.288 405 V C 0.700 176.769 176.094 -0.042 0.000 1.020 405 V CA -0.574 61.700 62.300 -0.043 0.000 0.857 405 V CB 1.314 33.110 31.823 -0.044 0.000 1.013 405 V HN 0.818 nan 8.190 nan 0.000 0.431 406 T N 1.386 115.914 114.554 -0.044 0.000 2.855 406 T HA 0.027 4.377 4.350 0.000 0.000 0.314 406 T C 1.546 176.219 174.700 -0.045 0.000 1.077 406 T CA 0.751 62.827 62.100 -0.040 0.000 1.095 406 T CB 1.253 70.098 68.868 -0.038 0.000 0.987 406 T HN 0.668 nan 8.240 nan 0.000 0.546 407 S N 1.221 116.899 115.700 -0.036 0.000 2.447 407 S HA -0.042 4.428 4.470 0.000 0.000 0.233 407 S C 2.238 176.811 174.600 -0.045 0.000 1.006 407 S CA 1.104 59.282 58.200 -0.036 0.000 0.957 407 S CB -1.123 62.062 63.200 -0.025 0.000 0.773 407 S HN 0.932 nan 8.310 nan 0.000 0.507 408 A N 2.057 124.849 122.820 -0.046 0.000 1.841 408 A HA -0.095 4.225 4.320 0.000 0.000 0.214 408 A C 1.898 179.436 177.584 -0.077 0.000 1.195 408 A CA 1.754 53.761 52.037 -0.051 0.000 0.611 408 A CB -1.129 17.845 19.000 -0.044 0.000 0.835 408 A HN 0.585 nan 8.150 nan 0.000 0.443 409 D N 0.019 120.366 120.400 -0.088 0.000 2.204 409 D HA -0.197 4.443 4.640 0.000 0.000 0.189 409 D C 2.081 178.270 176.300 -0.185 0.000 1.006 409 D CA 1.958 55.880 54.000 -0.130 0.000 0.855 409 D CB -0.932 39.795 40.800 -0.120 0.000 0.946 409 D HN 0.209 nan 8.370 nan 0.000 0.448 410 V N 1.158 120.978 119.914 -0.156 0.000 2.252 410 V HA -0.260 3.860 4.120 0.000 0.000 0.249 410 V C 2.810 178.807 176.094 -0.161 0.000 1.056 410 V CA 1.591 63.786 62.300 -0.174 0.000 1.022 410 V CB -0.701 31.065 31.823 -0.094 0.000 0.641 410 V HN 0.066 nan 8.190 nan 0.000 0.445 411 V N 0.617 120.472 119.914 -0.099 0.000 2.392 411 V HA -0.274 3.846 4.120 0.000 0.000 0.249 411 V C 2.295 178.342 176.094 -0.079 0.000 1.059 411 V CA 2.150 64.411 62.300 -0.065 0.000 1.051 411 V CB -0.981 30.818 31.823 -0.039 0.000 0.658 411 V HN 0.573 nan 8.190 nan 0.000 0.455 412 N N 0.639 119.269 118.700 -0.116 0.000 2.080 412 N HA -0.108 4.633 4.740 0.000 0.000 0.189 412 N C 2.026 177.431 175.510 -0.175 0.000 1.036 412 N CA 1.737 54.717 53.050 -0.117 0.000 0.846 412 N CB -0.592 37.821 38.487 -0.124 0.000 1.015 412 N HN 0.478 nan 8.380 nan 0.000 0.423 413 A N 1.395 123.996 122.820 -0.366 0.000 1.884 413 A HA -0.148 4.172 4.320 0.000 0.000 0.219 413 A C 2.405 179.838 177.584 -0.251 0.000 1.197 413 A CA 2.504 54.121 52.037 -0.701 0.000 0.637 413 A CB -1.099 17.134 19.000 -1.280 0.000 0.827 413 A HN 0.351 nan 8.150 nan 0.000 0.450 414 A N -0.604 122.131 122.820 -0.141 0.000 1.940 414 A HA -0.216 4.104 4.320 0.000 0.000 0.219 414 A C 2.131 179.817 177.584 0.171 0.000 1.176 414 A CA 2.005 54.081 52.037 0.065 0.000 0.631 414 A CB -0.446 18.579 19.000 0.042 0.000 0.814 414 A HN 0.601 nan 8.150 nan 0.000 0.446 415 K N -0.582 119.866 120.400 0.080 0.000 2.025 415 K HA -0.117 4.203 4.320 0.000 0.000 0.207 415 K C 2.177 178.847 176.600 0.117 0.000 1.049 415 K CA 1.393 57.734 56.287 0.090 0.000 0.933 415 K CB -0.179 32.340 32.500 0.032 0.000 0.714 415 K HN 0.485 nan 8.250 nan 0.000 0.438 416 K N 0.545 121.010 120.400 0.107 0.000 2.218 416 K HA -0.209 4.112 4.320 0.000 0.000 0.205 416 K C 1.925 178.637 176.600 0.187 0.000 1.046 416 K CA 1.287 57.653 56.287 0.132 0.000 0.933 416 K CB -0.120 32.487 32.500 0.178 0.000 0.728 416 K HN 0.080 nan 8.250 nan 0.000 0.454 417 F N 0.495 120.542 119.950 0.162 0.000 2.118 417 F HA -0.120 4.407 4.527 0.000 0.000 0.293 417 F C 1.673 177.558 175.800 0.142 0.000 1.102 417 F CA 1.071 59.195 58.000 0.207 0.000 1.247 417 F CB -0.260 38.947 39.000 0.345 0.000 1.017 417 F HN -0.219 nan 8.300 nan 0.000 0.475 418 V N 0.537 120.535 119.914 0.140 0.000 2.594 418 V HA -0.246 3.874 4.120 0.000 0.000 0.253 418 V C 2.440 178.482 176.094 -0.086 0.000 1.069 418 V CA 1.876 64.182 62.300 0.010 0.000 1.082 418 V CB -1.335 30.586 31.823 0.164 0.000 0.680 418 V HN 0.593 nan 8.190 nan 0.000 0.469 419 S N 0.137 115.805 115.700 -0.053 0.000 2.456 419 S HA 0.201 4.671 4.470 0.000 0.000 0.224 419 S C 1.395 175.936 174.600 -0.099 0.000 1.035 419 S CA 0.406 58.571 58.200 -0.057 0.000 0.940 419 S CB -0.351 62.837 63.200 -0.020 0.000 0.799 419 S HN 0.559 nan 8.310 nan 0.000 0.508 420 G N 1.590 110.315 108.800 -0.126 0.000 2.614 420 G HA2 0.284 4.244 3.960 0.000 0.000 0.239 420 G HA3 0.284 4.244 3.960 0.000 0.000 0.239 420 G C -0.538 174.240 174.900 -0.203 0.000 1.240 420 G CA -0.625 44.377 45.100 -0.163 0.000 0.842 420 G HN 0.508 nan 8.290 nan 0.000 0.584 421 K N 0.613 120.893 120.400 -0.200 0.000 2.368 421 K HA 0.188 4.508 4.320 0.000 0.000 0.282 421 K C 0.080 176.620 176.600 -0.100 0.000 1.035 421 K CA 0.050 56.258 56.287 -0.131 0.000 0.973 421 K CB 0.300 32.761 32.500 -0.066 0.000 0.957 421 K HN 0.382 nan 8.250 nan 0.000 0.474 422 K N 1.617 121.966 120.400 -0.085 0.000 2.118 422 K HA 0.262 4.582 4.320 0.000 0.000 0.254 422 K C -0.795 175.775 176.600 -0.050 0.000 0.961 422 K CA -0.813 55.436 56.287 -0.063 0.000 0.876 422 K CB 1.802 34.203 32.500 -0.165 0.000 1.077 422 K HN 0.682 nan 8.250 nan 0.000 0.440 423 S N 1.839 117.501 115.700 -0.062 0.000 2.536 423 S HA 0.682 5.153 4.470 0.000 0.000 0.298 423 S C -0.657 173.830 174.600 -0.188 0.000 1.083 423 S CA -0.971 57.108 58.200 -0.201 0.000 0.995 423 S CB 1.415 64.428 63.200 -0.311 0.000 1.058 423 S HN 0.680 nan 8.310 nan 0.000 0.488 424 M N 1.871 121.342 119.600 -0.216 0.000 2.550 424 M HA 0.754 5.234 4.480 0.000 0.000 0.292 424 M C -2.111 174.074 176.300 -0.191 0.000 1.221 424 M CA -0.707 54.471 55.300 -0.205 0.000 0.873 424 M CB 2.202 34.692 32.600 -0.182 0.000 1.727 424 M HN 1.066 nan 8.290 nan 0.000 0.459 425 A N 2.518 125.223 122.820 -0.192 0.000 2.437 425 A HA 0.932 5.252 4.320 0.000 0.000 0.293 425 A C -1.721 175.760 177.584 -0.171 0.000 1.038 425 A CA -0.292 51.655 52.037 -0.149 0.000 0.708 425 A CB 1.481 20.419 19.000 -0.103 0.000 1.251 425 A HN 1.155 nan 8.150 nan 0.000 0.409 426 A N 1.288 124.023 122.820 -0.140 0.000 2.515 426 A HA 0.947 5.267 4.320 0.000 0.000 0.298 426 A C -0.337 177.198 177.584 -0.080 0.000 1.059 426 A CA 0.097 52.055 52.037 -0.131 0.000 0.698 426 A CB 1.478 20.383 19.000 -0.158 0.000 1.289 426 A HN 2.297 nan 8.150 nan 0.000 0.404 427 S N 0.330 116.007 115.700 -0.038 0.000 2.546 427 S HA 0.974 5.444 4.470 0.000 0.000 0.274 427 S C 0.014 174.633 174.600 0.032 0.000 1.121 427 S CA 0.131 58.326 58.200 -0.009 0.000 0.887 427 S CB 1.412 64.615 63.200 0.005 0.000 1.094 427 S HN 2.828 nan 8.310 nan 0.000 0.474 428 G N 1.155 109.966 108.800 0.018 0.000 2.270 428 G HA2 0.099 4.060 3.960 0.000 0.000 0.268 428 G HA3 0.099 4.060 3.960 0.000 0.000 0.268 428 G C -1.676 173.219 174.900 -0.009 0.000 1.312 428 G CA -0.319 44.811 45.100 0.050 0.000 1.050 428 G HN 0.856 nan 8.290 nan 0.000 0.474 429 D N 1.529 121.933 120.400 0.006 0.000 2.508 429 D HA 0.294 4.934 4.640 0.000 0.000 0.224 429 D C 1.769 178.052 176.300 -0.029 0.000 1.171 429 D CA -0.275 53.714 54.000 -0.018 0.000 1.006 429 D CB -0.304 40.492 40.800 -0.007 0.000 1.073 429 D HN 0.395 nan 8.370 nan 0.000 0.513 430 L N 1.963 123.157 121.223 -0.048 0.000 2.737 430 L HA 0.090 4.430 4.340 0.000 0.000 0.246 430 L C 2.304 179.135 176.870 -0.066 0.000 1.153 430 L CA 0.050 54.843 54.840 -0.078 0.000 0.920 430 L CB -0.323 41.661 42.059 -0.125 0.000 1.090 430 L HN 0.322 nan 8.230 nan 0.000 0.430 431 G N -0.340 108.439 108.800 -0.035 0.000 2.462 431 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 431 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 431 G C 1.459 176.356 174.900 -0.005 0.000 1.121 431 G CA 0.842 45.935 45.100 -0.012 0.000 0.758 431 G HN 0.428 nan 8.290 nan 0.000 0.559 432 S N -0.406 115.280 115.700 -0.022 0.000 2.629 432 S HA 0.185 4.655 4.470 0.000 0.000 0.236 432 S C 0.382 174.968 174.600 -0.022 0.000 1.010 432 S CA -0.332 57.860 58.200 -0.012 0.000 0.981 432 S CB 0.800 63.986 63.200 -0.024 0.000 0.919 432 S HN 0.233 nan 8.310 nan 0.000 0.514 433 T N 5.518 120.036 114.554 -0.060 0.000 2.794 433 T HA 0.299 4.649 4.350 0.000 0.000 0.296 433 T C -2.338 172.290 174.700 -0.120 0.000 0.949 433 T CA -1.098 60.945 62.100 -0.095 0.000 1.101 433 T CB 0.947 69.729 68.868 -0.143 0.000 0.905 433 T HN 0.144 nan 8.240 nan 0.000 0.516 434 P HA 0.291 nan 4.420 nan 0.000 0.274 434 P C -0.773 176.505 177.300 -0.037 0.000 1.231 434 P CA -0.552 62.568 63.100 0.034 0.000 0.790 434 P CB 0.578 32.316 31.700 0.063 0.000 0.951 435 F N 0.741 120.680 119.950 -0.018 0.000 2.375 435 F HA 0.112 4.639 4.527 0.000 0.000 0.333 435 F C 1.969 177.751 175.800 -0.031 0.000 1.104 435 F CA -0.471 57.511 58.000 -0.030 0.000 1.149 435 F CB 0.029 39.011 39.000 -0.029 0.000 1.190 435 F HN 0.126 nan 8.300 nan 0.000 0.533 436 L N 1.926 123.217 121.223 0.113 0.000 2.151 436 L HA -0.250 4.090 4.340 0.000 0.000 0.215 436 L C 1.985 178.884 176.870 0.048 0.000 1.084 436 L CA 1.850 56.712 54.840 0.038 0.000 0.764 436 L CB -0.856 41.190 42.059 -0.023 0.000 0.891 436 L HN 0.710 nan 8.230 nan 0.000 0.435 437 D N -1.720 118.725 120.400 0.075 0.000 2.325 437 D HA -0.092 4.548 4.640 0.000 0.000 0.234 437 D C 0.599 176.924 176.300 0.042 0.000 1.122 437 D CA 0.269 54.291 54.000 0.036 0.000 0.850 437 D CB -0.039 40.768 40.800 0.010 0.000 0.921 437 D HN 0.565 nan 8.370 nan 0.000 0.513 438 E N 0.198 120.442 120.200 0.072 0.000 2.714 438 E HA 0.242 4.592 4.350 0.000 0.000 0.219 438 E C 0.412 177.049 176.600 0.062 0.000 0.979 438 E CA -0.207 56.232 56.400 0.066 0.000 1.092 438 E CB 1.173 30.931 29.700 0.098 0.000 1.049 438 E HN 0.242 nan 8.360 nan 0.000 0.487 439 L N 0.000 121.260 121.223 0.062 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.885 54.840 0.074 0.000 0.813 439 L CB 0.000 42.119 42.059 0.100 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502