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 3l71_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 58.932 59.018 -0.143 0.000 1.963 18 C CB 0.000 27.673 27.740 -0.111 0.000 2.134 19 P HA 0.380 nan 4.420 nan 0.000 0.268 19 P C 0.230 177.173 177.300 -0.595 0.000 1.171 19 P CA 1.823 64.361 63.100 -0.936 0.000 0.761 19 P CB -0.056 30.719 31.700 -1.542 0.000 0.786 20 G N -0.588 107.928 108.800 -0.474 0.000 3.039 20 G HA2 0.588 4.548 3.960 0.000 0.000 0.202 20 G HA3 0.588 4.548 3.960 0.000 0.000 0.202 20 G C -1.427 173.508 174.900 0.058 0.000 1.151 20 G CA -0.148 44.870 45.100 -0.137 0.000 0.836 20 G HN 0.655 nan 8.290 nan 0.000 0.598 21 A N 0.018 122.874 122.820 0.060 0.000 2.347 21 A HA 0.655 4.976 4.320 0.000 0.000 0.287 21 A C -0.060 177.589 177.584 0.108 0.000 1.199 21 A CA 0.236 52.324 52.037 0.084 0.000 0.851 21 A CB 0.592 19.618 19.000 0.043 0.000 1.118 21 A HN 0.474 nan 8.150 nan 0.000 0.525 22 E N 1.363 121.638 120.200 0.126 0.000 2.243 22 E HA 0.504 4.854 4.350 0.000 0.000 0.260 22 E C -0.975 175.640 176.600 0.025 0.000 0.985 22 E CA -0.502 55.950 56.400 0.086 0.000 0.858 22 E CB 1.136 30.881 29.700 0.076 0.000 1.210 22 E HN 0.722 nan 8.360 nan 0.000 0.411 23 D N 1.972 122.369 120.400 -0.005 0.000 2.646 23 D HA 0.127 4.767 4.640 0.000 0.000 0.245 23 D C -0.457 175.802 176.300 -0.069 0.000 1.099 23 D CA -0.774 53.205 54.000 -0.035 0.000 0.849 23 D CB 1.203 41.985 40.800 -0.030 0.000 1.448 23 D HN 0.357 nan 8.370 nan 0.000 0.489 24 L N 1.963 123.123 121.223 -0.104 0.000 2.546 24 L HA 0.088 4.428 4.340 0.000 0.000 0.272 24 L C 0.140 176.930 176.870 -0.134 0.000 1.327 24 L CA 0.348 55.104 54.840 -0.140 0.000 1.199 24 L CB -1.221 40.675 42.059 -0.271 0.000 1.401 24 L HN 0.288 nan 8.230 nan 0.000 0.440 25 E N 3.787 123.895 120.200 -0.152 0.000 2.409 25 E HA 0.274 4.624 4.350 0.000 0.000 0.257 25 E C -0.092 176.339 176.600 -0.280 0.000 1.150 25 E CA 0.105 56.318 56.400 -0.312 0.000 0.942 25 E CB 1.192 30.536 29.700 -0.592 0.000 0.979 25 E HN 0.591 nan 8.360 nan 0.000 0.447 26 I N 1.336 121.727 120.570 -0.300 0.000 2.574 26 I HA 0.093 4.263 4.170 0.000 0.000 0.263 26 I C -0.806 175.306 176.117 -0.007 0.000 1.292 26 I CA -0.098 61.181 61.300 -0.036 0.000 1.079 26 I CB 0.580 38.579 38.000 -0.002 0.000 1.388 26 I HN 0.456 nan 8.210 nan 0.000 0.485 27 T N 4.740 119.358 114.554 0.107 0.000 2.753 27 T HA 0.308 4.658 4.350 0.000 0.000 0.309 27 T C -0.282 174.465 174.700 0.078 0.000 1.043 27 T CA -0.482 61.680 62.100 0.103 0.000 0.964 27 T CB 0.686 69.676 68.868 0.204 0.000 1.206 27 T HN 0.558 nan 8.240 nan 0.000 0.528 28 K N 0.841 121.274 120.400 0.055 0.000 2.635 28 K HA 0.284 4.604 4.320 0.000 0.000 0.266 28 K C -1.320 175.297 176.600 0.029 0.000 1.033 28 K CA -0.370 55.939 56.287 0.037 0.000 0.919 28 K CB 0.661 33.177 32.500 0.027 0.000 1.289 28 K HN 0.463 nan 8.250 nan 0.000 0.463 29 L N 4.968 126.206 121.223 0.025 0.000 2.464 29 L HA 0.205 4.545 4.340 0.000 0.000 0.264 29 L C -1.390 175.489 176.870 0.015 0.000 1.199 29 L CA -1.830 53.020 54.840 0.018 0.000 0.818 29 L CB 0.430 42.497 42.059 0.013 0.000 1.102 29 L HN 0.541 nan 8.230 nan 0.000 0.473 30 P HA -0.206 nan 4.420 nan 0.000 0.218 30 P C 0.628 177.934 177.300 0.012 0.000 1.150 30 P CA 1.627 64.733 63.100 0.010 0.000 0.841 30 P CB -0.150 31.554 31.700 0.007 0.000 0.784 31 N N -2.222 116.485 118.700 0.013 0.000 2.521 31 N HA 0.035 4.775 4.740 0.000 0.000 0.188 31 N C 1.112 176.632 175.510 0.017 0.000 1.146 31 N CA 0.639 53.698 53.050 0.014 0.000 0.893 31 N CB -0.373 38.123 38.487 0.015 0.000 0.975 31 N HN 0.115 nan 8.380 nan 0.000 0.451 32 G N 0.700 109.511 108.800 0.018 0.000 2.157 32 G HA2 -0.261 3.699 3.960 0.000 0.000 0.239 32 G HA3 -0.261 3.699 3.960 0.000 0.000 0.239 32 G C -0.196 174.716 174.900 0.021 0.000 0.982 32 G CA -0.002 45.110 45.100 0.020 0.000 0.650 32 G HN 0.359 nan 8.290 nan 0.000 0.527 33 L N 2.145 123.380 121.223 0.021 0.000 2.385 33 L HA 0.627 4.967 4.340 0.000 0.000 0.281 33 L C 0.616 177.500 176.870 0.024 0.000 1.106 33 L CA -0.557 54.296 54.840 0.021 0.000 0.856 33 L CB 0.151 42.221 42.059 0.020 0.000 1.186 33 L HN 0.195 nan 8.230 nan 0.000 0.453 34 I N 6.198 126.783 120.570 0.025 0.000 2.519 34 I HA 0.229 4.399 4.170 0.000 0.000 0.287 34 I C -0.125 176.009 176.117 0.029 0.000 1.047 34 I CA -0.123 61.194 61.300 0.028 0.000 1.381 34 I CB 0.875 38.886 38.000 0.019 0.000 1.417 34 I HN 0.514 nan 8.210 nan 0.000 0.540 35 I N 5.927 126.527 120.570 0.050 0.000 2.420 35 I HA 0.419 4.589 4.170 0.000 0.000 0.282 35 I C 0.110 176.305 176.117 0.130 0.000 1.019 35 I CA -0.361 60.964 61.300 0.042 0.000 1.130 35 I CB 1.455 39.448 38.000 -0.011 0.000 1.262 35 I HN 0.582 nan 8.210 nan 0.000 0.454 36 A N 4.479 127.337 122.820 0.064 0.000 2.279 36 A HA 0.857 5.177 4.320 0.000 0.000 0.303 36 A C -0.120 177.523 177.584 0.097 0.000 1.108 36 A CA -0.364 51.721 52.037 0.081 0.000 0.830 36 A CB 1.442 20.431 19.000 -0.018 0.000 1.106 36 A HN 0.623 nan 8.150 nan 0.000 0.493 37 S N 0.068 115.853 115.700 0.143 0.000 2.548 37 S HA 0.538 5.008 4.470 0.000 0.000 0.278 37 S C -2.054 172.577 174.600 0.051 0.000 1.150 37 S CA -0.452 57.827 58.200 0.131 0.000 0.907 37 S CB 1.107 64.497 63.200 0.317 0.000 1.108 37 S HN 1.949 nan 8.310 nan 0.000 0.459 38 L N 3.172 124.389 121.223 -0.011 0.000 2.562 38 L HA 0.763 5.103 4.340 0.000 0.000 0.266 38 L C -1.167 175.646 176.870 -0.095 0.000 0.949 38 L CA -0.179 54.628 54.840 -0.055 0.000 0.879 38 L CB 1.908 43.927 42.059 -0.068 0.000 1.278 38 L HN 0.821 nan 8.230 nan 0.000 0.404 39 E N 2.844 122.954 120.200 -0.150 0.000 2.014 39 E HA 0.354 4.704 4.350 0.000 0.000 0.275 39 E C -0.267 176.145 176.600 -0.314 0.000 0.997 39 E CA -0.097 56.112 56.400 -0.318 0.000 0.804 39 E CB 0.494 29.911 29.700 -0.473 0.000 1.090 39 E HN 0.590 nan 8.360 nan 0.000 0.401 40 N N 4.259 122.843 118.700 -0.194 0.000 2.273 40 N HA 0.040 4.780 4.740 0.000 0.000 0.231 40 N C -0.438 175.144 175.510 0.120 0.000 1.134 40 N CA -0.543 52.508 53.050 0.002 0.000 0.856 40 N CB -0.674 37.825 38.487 0.020 0.000 1.068 40 N HN 0.486 nan 8.380 nan 0.000 0.510 41 F N -0.732 119.220 119.950 0.003 0.000 3.109 41 F HA -0.301 4.226 4.527 0.000 0.000 0.278 41 F C 0.872 176.674 175.800 0.003 0.000 0.890 41 F CA 0.719 58.721 58.000 0.002 0.000 0.972 41 F CB -2.309 36.691 39.000 0.001 0.000 1.070 41 F HN 0.179 nan 8.300 nan 0.000 0.578 42 S N 1.814 117.570 115.700 0.093 0.000 2.562 42 S HA 0.172 4.642 4.470 0.000 0.000 0.281 42 S C -0.232 174.402 174.600 0.057 0.000 1.333 42 S CA -0.788 57.453 58.200 0.069 0.000 1.052 42 S CB 0.979 64.201 63.200 0.037 0.000 0.884 42 S HN 0.102 nan 8.310 nan 0.000 0.506 43 P HA 0.071 nan 4.420 nan 0.000 0.231 43 P C -0.087 177.233 177.300 0.033 0.000 1.158 43 P CA 0.566 63.693 63.100 0.044 0.000 0.763 43 P CB -0.068 31.656 31.700 0.040 0.000 0.805 44 A N -0.775 122.064 122.820 0.032 0.000 2.401 44 A HA 0.630 4.951 4.320 0.000 0.000 0.310 44 A C -0.071 177.528 177.584 0.025 0.000 1.075 44 A CA -0.389 51.667 52.037 0.033 0.000 0.746 44 A CB 1.421 20.444 19.000 0.038 0.000 1.277 44 A HN -0.038 nan 8.150 nan 0.000 0.425 45 S N -0.195 115.522 115.700 0.029 0.000 2.718 45 S HA 0.829 5.299 4.470 0.000 0.000 0.300 45 S C -0.109 174.515 174.600 0.040 0.000 1.117 45 S CA -0.680 57.534 58.200 0.023 0.000 1.002 45 S CB 1.359 64.572 63.200 0.020 0.000 1.092 45 S HN 0.740 nan 8.310 nan 0.000 0.542 46 R N 1.359 121.884 120.500 0.042 0.000 2.912 46 R HA 0.417 4.758 4.340 0.000 0.000 0.278 46 R C -1.843 174.501 176.300 0.074 0.000 1.533 46 R CA -0.060 56.076 56.100 0.061 0.000 1.061 46 R CB -0.021 30.315 30.300 0.059 0.000 1.313 46 R HN 0.635 nan 8.270 nan 0.000 0.443 47 I N 2.433 123.051 120.570 0.080 0.000 2.577 47 I HA 0.744 4.914 4.170 0.000 0.000 0.305 47 I C 0.624 176.814 176.117 0.122 0.000 0.986 47 I CA -0.817 60.539 61.300 0.092 0.000 1.189 47 I CB 2.144 40.187 38.000 0.071 0.000 1.355 47 I HN 0.741 nan 8.210 nan 0.000 0.476 48 G N 2.967 111.868 108.800 0.167 0.000 2.704 48 G HA2 0.609 4.569 3.960 0.000 0.000 0.293 48 G HA3 0.609 4.569 3.960 0.000 0.000 0.293 48 G C -1.845 173.183 174.900 0.212 0.000 1.421 48 G CA -0.387 44.814 45.100 0.169 0.000 0.870 48 G HN 0.312 nan 8.290 nan 0.000 0.492 49 V N 1.221 121.200 119.914 0.108 0.000 2.349 49 V HA 0.454 4.574 4.120 0.000 0.000 0.284 49 V C -0.998 175.129 176.094 0.055 0.000 1.014 49 V CA -0.647 61.722 62.300 0.116 0.000 0.826 49 V CB 0.608 32.428 31.823 -0.005 0.000 1.009 49 V HN 0.516 nan 8.190 nan 0.000 0.431 50 F N 5.134 125.089 119.950 0.009 0.000 2.385 50 F HA 0.689 5.217 4.527 0.000 0.000 0.336 50 F C 0.328 176.095 175.800 -0.054 0.000 1.100 50 F CA -0.769 57.236 58.000 0.009 0.000 1.116 50 F CB 1.155 40.169 39.000 0.022 0.000 1.166 50 F HN 0.227 nan 8.300 nan 0.000 0.511 51 I N 1.954 122.560 120.570 0.059 0.000 2.802 51 I HA 0.252 4.422 4.170 0.000 0.000 0.298 51 I C -0.745 175.366 176.117 -0.011 0.000 1.176 51 I CA -1.111 60.145 61.300 -0.074 0.000 1.025 51 I CB 2.551 40.316 38.000 -0.391 0.000 1.243 51 I HN 0.383 nan 8.210 nan 0.000 0.424 52 K N 4.606 124.994 120.400 -0.021 0.000 2.150 52 K HA 0.660 4.980 4.320 0.000 0.000 0.261 52 K C -0.611 175.884 176.600 -0.175 0.000 1.127 52 K CA -0.113 56.181 56.287 0.012 0.000 0.989 52 K CB 0.663 33.200 32.500 0.061 0.000 1.475 52 K HN 0.650 nan 8.250 nan 0.000 0.391 53 A N 1.288 124.050 122.820 -0.097 0.000 2.610 53 A HA 0.891 5.211 4.320 0.000 0.000 0.291 53 A C -0.611 177.074 177.584 0.168 0.000 1.086 53 A CA -0.357 51.578 52.037 -0.170 0.000 0.677 53 A CB 2.025 21.130 19.000 0.175 0.000 1.278 53 A HN 0.600 nan 8.150 nan 0.000 0.414 54 G N -1.038 107.985 108.800 0.371 0.000 2.336 54 G HA2 0.537 4.497 3.960 0.000 0.000 0.300 54 G HA3 0.537 4.497 3.960 0.000 0.000 0.300 54 G C 0.564 175.680 174.900 0.360 0.000 1.375 54 G CA 0.625 45.919 45.100 0.323 0.000 0.885 54 G HN 2.016 nan 8.290 nan 0.000 0.599 55 S N -0.523 115.259 115.700 0.137 0.000 2.520 55 S HA -0.198 4.273 4.470 0.000 0.000 0.249 55 S C 1.951 176.620 174.600 0.115 0.000 0.983 55 S CA 1.689 59.937 58.200 0.080 0.000 0.958 55 S CB -0.204 62.976 63.200 -0.034 0.000 0.750 55 S HN 0.805 nan 8.310 nan 0.000 0.527 56 R N 0.147 120.745 120.500 0.164 0.000 2.115 56 R HA -0.044 4.296 4.340 0.000 0.000 0.226 56 R C 0.919 177.215 176.300 -0.007 0.000 1.100 56 R CA 1.222 57.326 56.100 0.007 0.000 0.980 56 R CB -0.240 30.004 30.300 -0.094 0.000 0.875 56 R HN 0.576 nan 8.270 nan 0.000 0.445 57 Y N 0.939 121.309 120.300 0.117 0.000 2.466 57 Y HA 0.253 4.803 4.550 0.000 0.000 0.272 57 Y C 0.077 176.086 175.900 0.183 0.000 1.169 57 Y CA -0.219 57.952 58.100 0.119 0.000 1.285 57 Y CB 0.025 38.525 38.460 0.067 0.000 1.078 57 Y HN 0.009 nan 8.280 nan 0.000 0.523 58 E N 0.034 120.428 120.200 0.324 0.000 2.373 58 E HA 0.270 4.620 4.350 0.000 0.000 0.263 58 E C -0.193 176.489 176.600 0.137 0.000 1.073 58 E CA -0.008 56.535 56.400 0.237 0.000 0.894 58 E CB 0.905 30.687 29.700 0.137 0.000 1.008 58 E HN 0.011 nan 8.360 nan 0.000 0.420 59 T N 0.472 115.096 114.554 0.117 0.000 2.942 59 T HA 0.059 4.409 4.350 0.000 0.000 0.289 59 T C 1.156 175.899 174.700 0.072 0.000 1.044 59 T CA -0.615 61.534 62.100 0.081 0.000 1.023 59 T CB 1.620 70.536 68.868 0.080 0.000 1.123 59 T HN 0.520 nan 8.240 nan 0.000 0.512 60 T N 1.256 115.848 114.554 0.064 0.000 2.822 60 T HA -0.180 4.170 4.350 0.000 0.000 0.270 60 T C 1.987 176.743 174.700 0.093 0.000 1.064 60 T CA 1.900 64.048 62.100 0.080 0.000 1.131 60 T CB -0.482 68.421 68.868 0.058 0.000 0.858 60 T HN 0.634 nan 8.240 nan 0.000 0.483 61 A N 2.154 125.017 122.820 0.071 0.000 1.930 61 A HA -0.043 4.277 4.320 0.000 0.000 0.217 61 A C 1.825 179.439 177.584 0.051 0.000 1.175 61 A CA 1.686 53.761 52.037 0.064 0.000 0.627 61 A CB -0.309 18.723 19.000 0.053 0.000 0.815 61 A HN 0.751 nan 8.150 nan 0.000 0.443 62 N N -0.205 118.523 118.700 0.047 0.000 2.282 62 N HA 0.201 4.941 4.740 0.000 0.000 0.240 62 N C -0.289 175.207 175.510 -0.023 0.000 1.182 62 N CA -0.367 52.691 53.050 0.013 0.000 0.874 62 N CB -0.712 37.802 38.487 0.046 0.000 1.126 62 N HN 0.361 nan 8.380 nan 0.000 0.516 63 L N 0.341 121.555 121.223 -0.015 0.000 2.581 63 L HA 0.038 4.378 4.340 0.000 0.000 0.299 63 L C 1.667 178.466 176.870 -0.119 0.000 1.261 63 L CA 1.499 56.309 54.840 -0.049 0.000 0.866 63 L CB -0.052 41.981 42.059 -0.044 0.000 1.113 63 L HN 0.521 nan 8.230 nan 0.000 0.514 64 G N 0.820 109.556 108.800 -0.108 0.000 2.284 64 G HA2 -0.400 3.560 3.960 0.000 0.000 0.261 64 G HA3 -0.400 3.560 3.960 0.000 0.000 0.261 64 G C 1.014 175.805 174.900 -0.181 0.000 0.997 64 G CA 0.899 45.931 45.100 -0.113 0.000 0.621 64 G HN 0.735 nan 8.290 nan 0.000 0.534 65 T N 0.334 114.742 114.554 -0.243 0.000 2.803 65 T HA 0.126 4.476 4.350 0.000 0.000 0.269 65 T C 2.638 177.018 174.700 -0.533 0.000 1.052 65 T CA 2.788 64.668 62.100 -0.365 0.000 1.136 65 T CB -0.447 68.214 68.868 -0.345 0.000 0.864 65 T HN 1.391 nan 8.240 nan 0.000 0.467 66 A N -0.123 122.347 122.820 -0.584 0.000 1.929 66 A HA -0.042 4.278 4.320 0.000 0.000 0.216 66 A C 2.131 179.577 177.584 -0.229 0.000 1.176 66 A CA 1.893 53.576 52.037 -0.590 0.000 0.628 66 A CB -1.104 17.649 19.000 -0.413 0.000 0.816 66 A HN 0.859 nan 8.150 nan 0.000 0.444 67 H N -1.013 117.896 119.070 -0.267 0.000 2.293 67 H HA -0.143 4.414 4.556 0.000 0.000 0.300 67 H C 2.043 177.266 175.328 -0.177 0.000 1.082 67 H CA 1.530 57.463 56.048 -0.192 0.000 1.308 67 H CB -0.085 29.591 29.762 -0.144 0.000 1.375 67 H HN 0.344 nan 8.280 nan 0.000 0.495 68 L N 0.803 121.886 121.223 -0.233 0.000 2.079 68 L HA -0.150 4.191 4.340 0.000 0.000 0.210 68 L C 2.360 179.091 176.870 -0.231 0.000 1.081 68 L CA 1.185 55.840 54.840 -0.310 0.000 0.752 68 L CB -0.758 41.101 42.059 -0.334 0.000 0.896 68 L HN 0.363 nan 8.230 nan 0.000 0.433 69 L N -0.243 120.834 121.223 -0.243 0.000 2.079 69 L HA -0.213 4.127 4.340 0.000 0.000 0.210 69 L C 2.751 179.616 176.870 -0.008 0.000 1.081 69 L CA 1.939 56.682 54.840 -0.162 0.000 0.752 69 L CB -0.671 41.282 42.059 -0.178 0.000 0.896 69 L HN 0.355 nan 8.230 nan 0.000 0.433 70 R N -0.787 119.695 120.500 -0.031 0.000 2.091 70 R HA -0.142 4.198 4.340 0.000 0.000 0.238 70 R C 2.147 178.416 176.300 -0.051 0.000 1.136 70 R CA 1.778 57.848 56.100 -0.051 0.000 0.959 70 R CB -0.301 29.981 30.300 -0.030 0.000 0.856 70 R HN 0.441 nan 8.270 nan 0.000 0.437 71 L N -0.141 121.061 121.223 -0.035 0.000 2.395 71 L HA 0.068 4.408 4.340 0.000 0.000 0.218 71 L C 2.149 179.000 176.870 -0.033 0.000 1.130 71 L CA 0.592 55.405 54.840 -0.045 0.000 0.826 71 L CB -0.230 41.781 42.059 -0.081 0.000 0.941 71 L HN 0.277 nan 8.230 nan 0.000 0.451 72 A N -0.023 122.790 122.820 -0.012 0.000 2.238 72 A HA -0.039 4.281 4.320 0.000 0.000 0.208 72 A C 2.333 179.991 177.584 0.124 0.000 1.177 72 A CA 0.860 52.928 52.037 0.050 0.000 0.804 72 A CB -0.336 18.701 19.000 0.061 0.000 0.823 72 A HN 0.463 nan 8.150 nan 0.000 0.482 73 S N 1.458 117.226 115.700 0.112 0.000 2.392 73 S HA -0.139 4.331 4.470 0.000 0.000 0.232 73 S C -0.243 174.415 174.600 0.097 0.000 1.041 73 S CA 1.573 59.867 58.200 0.156 0.000 1.026 73 S CB -1.470 61.781 63.200 0.085 0.000 0.845 73 S HN 0.638 nan 8.310 nan 0.000 0.465 74 P HA 0.290 nan 4.420 nan 0.000 0.255 74 P C 0.151 177.466 177.300 0.026 0.000 1.248 74 P CA -0.016 63.095 63.100 0.018 0.000 0.807 74 P CB -0.095 31.599 31.700 -0.009 0.000 1.150 75 L N 1.014 122.262 121.223 0.043 0.000 2.452 75 L HA 0.140 4.480 4.340 0.000 0.000 0.267 75 L C 1.267 178.143 176.870 0.010 0.000 1.188 75 L CA -0.386 54.474 54.840 0.033 0.000 0.821 75 L CB -0.152 41.940 42.059 0.055 0.000 1.102 75 L HN -0.026 nan 8.230 nan 0.000 0.470 76 T N -0.973 113.587 114.554 0.010 0.000 2.946 76 T HA 0.178 4.528 4.350 0.000 0.000 0.312 76 T C 0.220 174.893 174.700 -0.046 0.000 1.066 76 T CA -0.476 61.631 62.100 0.011 0.000 1.138 76 T CB 0.408 69.301 68.868 0.041 0.000 1.014 76 T HN 0.806 nan 8.240 nan 0.000 0.544 77 T N -0.315 114.223 114.554 -0.027 0.000 2.883 77 T HA 0.487 4.838 4.350 0.000 0.000 0.284 77 T C 0.883 175.559 174.700 -0.039 0.000 1.041 77 T CA -1.269 60.791 62.100 -0.066 0.000 1.007 77 T CB 1.595 70.437 68.868 -0.044 0.000 1.220 77 T HN 0.545 nan 8.240 nan 0.000 0.552 78 K N -0.232 120.136 120.400 -0.054 0.000 2.362 78 K HA 0.098 4.418 4.320 0.000 0.000 0.200 78 K C 1.981 178.567 176.600 -0.023 0.000 1.046 78 K CA 1.068 57.335 56.287 -0.033 0.000 0.952 78 K CB -0.266 32.210 32.500 -0.040 0.000 0.753 78 K HN 0.755 nan 8.250 nan 0.000 0.466 79 G N 0.189 108.971 108.800 -0.030 0.000 2.724 79 G HA2 0.270 4.230 3.960 0.000 0.000 0.205 79 G HA3 0.270 4.230 3.960 0.000 0.000 0.205 79 G C 0.002 174.903 174.900 0.003 0.000 1.112 79 G CA 0.211 45.291 45.100 -0.035 0.000 0.793 79 G HN 0.272 nan 8.290 nan 0.000 0.526 80 A N 0.191 123.036 122.820 0.042 0.000 2.413 80 A HA 0.739 5.059 4.320 0.000 0.000 0.307 80 A C 0.022 177.672 177.584 0.110 0.000 1.087 80 A CA -0.015 52.094 52.037 0.121 0.000 0.750 80 A CB 1.451 20.609 19.000 0.263 0.000 1.296 80 A HN 0.755 nan 8.150 nan 0.000 0.423 81 S N 0.338 116.118 115.700 0.133 0.000 2.646 81 S HA 0.421 4.891 4.470 0.000 0.000 0.276 81 S C 1.202 175.872 174.600 0.117 0.000 1.222 81 S CA 0.310 58.587 58.200 0.127 0.000 1.014 81 S CB 1.404 64.702 63.200 0.162 0.000 0.991 81 S HN 1.240 nan 8.310 nan 0.000 0.533 82 S N 0.534 116.301 115.700 0.111 0.000 2.380 82 S HA -0.185 4.285 4.470 0.000 0.000 0.229 82 S C 1.389 176.044 174.600 0.091 0.000 1.043 82 S CA 1.873 60.125 58.200 0.086 0.000 1.038 82 S CB -0.913 62.349 63.200 0.103 0.000 0.872 82 S HN 0.719 nan 8.310 nan 0.000 0.456 83 F N 2.013 121.961 119.950 -0.003 0.000 2.084 83 F HA 0.059 4.586 4.527 0.000 0.000 0.296 83 F C 2.476 178.246 175.800 -0.050 0.000 1.111 83 F CA 1.945 59.934 58.000 -0.019 0.000 1.224 83 F CB -0.581 38.419 39.000 -0.000 0.000 0.991 83 F HN 0.101 nan 8.300 nan 0.000 0.471 84 R N 0.516 121.033 120.500 0.028 0.000 2.120 84 R HA -0.125 4.215 4.340 0.000 0.000 0.234 84 R C 2.257 178.343 176.300 -0.357 0.000 1.123 84 R CA 1.772 57.802 56.100 -0.117 0.000 0.975 84 R CB -0.439 29.949 30.300 0.148 0.000 0.866 84 R HN 0.445 nan 8.270 nan 0.000 0.446 85 I N -0.185 120.202 120.570 -0.305 0.000 2.076 85 I HA -0.318 3.852 4.170 0.000 0.000 0.237 85 I C 2.120 177.878 176.117 -0.600 0.000 1.059 85 I CA 1.894 62.852 61.300 -0.570 0.000 1.317 85 I CB -0.609 37.276 38.000 -0.192 0.000 1.037 85 I HN 0.231 nan 8.210 nan 0.000 0.398 86 T N 0.624 114.957 114.554 -0.367 0.000 2.652 86 T HA -0.160 4.190 4.350 0.000 0.000 0.267 86 T C 2.075 176.548 174.700 -0.378 0.000 1.039 86 T CA 1.179 63.090 62.100 -0.315 0.000 1.153 86 T CB -0.208 68.527 68.868 -0.221 0.000 0.863 86 T HN 0.174 nan 8.240 nan 0.000 0.428 87 R N 0.822 121.022 120.500 -0.501 0.000 2.073 87 R HA 0.017 4.357 4.340 0.000 0.000 0.234 87 R C 2.858 178.940 176.300 -0.363 0.000 1.134 87 R CA 1.580 57.390 56.100 -0.482 0.000 0.952 87 R CB -1.492 28.348 30.300 -0.766 0.000 0.850 87 R HN 0.522 nan 8.270 nan 0.000 0.433 88 G N 1.148 109.693 108.800 -0.426 0.000 2.440 88 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 88 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 88 G C 1.665 176.410 174.900 -0.257 0.000 1.154 88 G CA 0.737 45.651 45.100 -0.310 0.000 0.767 88 G HN 0.247 nan 8.290 nan 0.000 0.552 89 I N 0.375 120.703 120.570 -0.404 0.000 2.163 89 I HA -0.114 4.056 4.170 0.000 0.000 0.240 89 I C 2.760 178.786 176.117 -0.151 0.000 1.081 89 I CA 1.151 62.327 61.300 -0.207 0.000 1.353 89 I CB -0.325 37.548 38.000 -0.211 0.000 1.054 89 I HN 0.236 nan 8.210 nan 0.000 0.407 90 E N 1.051 121.146 120.200 -0.176 0.000 2.160 90 E HA -0.240 4.110 4.350 0.000 0.000 0.195 90 E C 2.268 178.794 176.600 -0.124 0.000 0.991 90 E CA 1.220 57.540 56.400 -0.133 0.000 0.810 90 E CB -0.197 29.419 29.700 -0.139 0.000 0.742 90 E HN 0.524 nan 8.360 nan 0.000 0.466 91 A N 1.278 124.013 122.820 -0.141 0.000 1.978 91 A HA -0.138 4.182 4.320 0.000 0.000 0.220 91 A C 2.232 179.720 177.584 -0.159 0.000 1.170 91 A CA 1.585 53.547 52.037 -0.126 0.000 0.636 91 A CB -0.330 18.604 19.000 -0.110 0.000 0.810 91 A HN 0.221 nan 8.150 nan 0.000 0.448 92 V N -4.272 115.517 119.914 -0.208 0.000 3.043 92 V HA 0.591 4.711 4.120 0.000 0.000 0.357 92 V C 0.979 176.953 176.094 -0.200 0.000 1.372 92 V CA 0.111 62.182 62.300 -0.381 0.000 1.214 92 V CB -0.912 30.533 31.823 -0.630 0.000 1.224 92 V HN 1.368 nan 8.190 nan 0.000 0.507 93 G N 0.172 108.906 108.800 -0.109 0.000 2.323 93 G HA2 -0.127 3.833 3.960 0.000 0.000 0.292 93 G HA3 -0.127 3.833 3.960 0.000 0.000 0.292 93 G C 0.513 175.400 174.900 -0.022 0.000 1.040 93 G CA 0.432 45.503 45.100 -0.048 0.000 0.942 93 G HN 1.340 nan 8.290 nan 0.000 0.506 94 G N -0.939 107.840 108.800 -0.034 0.000 2.568 94 G HA2 0.929 4.889 3.960 0.000 0.000 0.293 94 G HA3 0.929 4.889 3.960 0.000 0.000 0.293 94 G C 0.186 175.080 174.900 -0.010 0.000 1.347 94 G CA 0.474 45.574 45.100 -0.001 0.000 1.039 94 G HN 1.744 nan 8.290 nan 0.000 0.523 95 S N -1.958 113.747 115.700 0.007 0.000 2.607 95 S HA 0.700 5.170 4.470 0.000 0.000 0.273 95 S C -1.631 172.973 174.600 0.008 0.000 1.148 95 S CA -0.752 57.447 58.200 -0.002 0.000 0.833 95 S CB 2.009 65.217 63.200 0.013 0.000 1.130 95 S HN 1.414 nan 8.310 nan 0.000 0.470 96 L N 1.313 122.528 121.223 -0.014 0.000 2.562 96 L HA 0.823 5.163 4.340 0.000 0.000 0.266 96 L C -1.092 175.739 176.870 -0.065 0.000 0.949 96 L CA 0.185 55.020 54.840 -0.008 0.000 0.879 96 L CB 1.601 43.661 42.059 0.001 0.000 1.278 96 L HN 1.187 nan 8.230 nan 0.000 0.404 97 S N 2.914 118.552 115.700 -0.104 0.000 2.607 97 S HA 0.932 5.402 4.470 0.000 0.000 0.273 97 S C -1.288 173.068 174.600 -0.407 0.000 1.148 97 S CA -0.833 57.194 58.200 -0.288 0.000 0.833 97 S CB 2.015 64.965 63.200 -0.416 0.000 1.130 97 S HN 0.503 nan 8.310 nan 0.000 0.470 98 V N 2.124 121.688 119.914 -0.582 0.000 2.443 98 V HA 0.486 4.606 4.120 0.000 0.000 0.293 98 V C -1.714 174.034 176.094 -0.577 0.000 1.021 98 V CA -0.507 61.424 62.300 -0.614 0.000 0.848 98 V CB 0.622 32.017 31.823 -0.713 0.000 0.998 98 V HN 0.889 nan 8.190 nan 0.000 0.424 99 Y N 2.278 122.436 120.300 -0.237 0.000 2.457 99 Y HA 0.807 5.357 4.550 0.000 0.000 0.333 99 Y C 0.578 176.385 175.900 -0.156 0.000 1.119 99 Y CA -0.613 57.393 58.100 -0.158 0.000 1.143 99 Y CB 2.298 40.685 38.460 -0.122 0.000 1.230 99 Y HN 0.706 nan 8.280 nan 0.000 0.469 100 S N -0.587 115.138 115.700 0.041 0.000 2.558 100 S HA 0.653 5.124 4.470 0.000 0.000 0.277 100 S C -0.741 173.855 174.600 -0.007 0.000 1.143 100 S CA -0.710 57.492 58.200 0.004 0.000 0.865 100 S CB 1.305 64.482 63.200 -0.038 0.000 1.102 100 S HN 0.832 nan 8.310 nan 0.000 0.454 101 T N -0.457 114.116 114.554 0.031 0.000 2.844 101 T HA 0.551 4.902 4.350 0.000 0.000 0.274 101 T C 0.976 175.689 174.700 0.021 0.000 0.991 101 T CA -1.093 61.032 62.100 0.041 0.000 0.983 101 T CB 0.786 69.732 68.868 0.131 0.000 1.310 101 T HN 0.643 nan 8.240 nan 0.000 0.596 102 R N 0.888 121.393 120.500 0.008 0.000 2.237 102 R HA 0.021 4.361 4.340 0.000 0.000 0.219 102 R C 1.393 177.722 176.300 0.048 0.000 1.080 102 R CA 1.389 57.458 56.100 -0.051 0.000 0.995 102 R CB -0.219 29.955 30.300 -0.210 0.000 0.875 102 R HN 0.898 nan 8.270 nan 0.000 0.462 103 E N 0.688 120.959 120.200 0.118 0.000 2.789 103 E HA 0.081 4.431 4.350 0.000 0.000 0.217 103 E C -0.701 176.037 176.600 0.229 0.000 0.970 103 E CA -0.423 56.118 56.400 0.234 0.000 1.201 103 E CB 0.417 30.229 29.700 0.187 0.000 1.069 103 E HN 0.028 nan 8.360 nan 0.000 0.499 104 K N 0.564 121.064 120.400 0.167 0.000 2.523 104 K HA 0.554 4.874 4.320 0.000 0.000 0.257 104 K C -1.314 175.342 176.600 0.094 0.000 0.932 104 K CA -0.586 55.784 56.287 0.138 0.000 0.812 104 K CB 1.932 34.531 32.500 0.164 0.000 1.326 104 K HN 0.022 nan 8.250 nan 0.000 0.433 105 M N 2.070 121.708 119.600 0.063 0.000 2.263 105 M HA 0.390 4.871 4.480 0.000 0.000 0.295 105 M C -1.179 175.104 176.300 -0.027 0.000 1.028 105 M CA -0.579 54.740 55.300 0.032 0.000 0.921 105 M CB 2.900 35.577 32.600 0.128 0.000 1.601 105 M HN 0.793 nan 8.290 nan 0.000 0.440 106 T N 2.407 116.890 114.554 -0.119 0.000 2.807 106 T HA 0.548 4.898 4.350 0.000 0.000 0.279 106 T C -1.393 173.220 174.700 -0.145 0.000 0.993 106 T CA -0.399 61.547 62.100 -0.256 0.000 0.970 106 T CB 0.689 69.243 68.868 -0.525 0.000 0.950 106 T HN 0.307 nan 8.240 nan 0.000 0.441 107 Y N 2.490 122.679 120.300 -0.185 0.000 2.388 107 Y HA 0.495 5.046 4.550 0.000 0.000 0.328 107 Y C 0.633 176.495 175.900 -0.064 0.000 0.963 107 Y CA -1.183 56.867 58.100 -0.084 0.000 1.240 107 Y CB 0.648 39.080 38.460 -0.048 0.000 1.118 107 Y HN 0.853 nan 8.280 nan 0.000 0.484 108 C N 1.846 121.199 119.300 0.089 0.000 2.779 108 C HA 1.000 5.460 4.460 0.000 0.000 0.314 108 C C -0.212 174.838 174.990 0.099 0.000 1.231 108 C CA -1.250 57.827 59.018 0.097 0.000 1.652 108 C CB 0.817 28.612 27.740 0.091 0.000 2.198 108 C HN 0.712 nan 8.230 nan 0.000 0.483 109 V N -1.171 118.800 119.914 0.096 0.000 2.876 109 V HA 0.801 4.921 4.120 0.000 0.000 0.312 109 V C -0.905 175.238 176.094 0.080 0.000 1.085 109 V CA -0.315 62.035 62.300 0.084 0.000 0.945 109 V CB 1.858 33.735 31.823 0.090 0.000 1.017 109 V HN 1.055 nan 8.190 nan 0.000 0.428 110 E N 1.431 121.673 120.200 0.071 0.000 2.336 110 E HA 0.846 5.196 4.350 0.000 0.000 0.267 110 E C -1.164 175.476 176.600 0.067 0.000 0.906 110 E CA -0.308 56.132 56.400 0.067 0.000 0.781 110 E CB 2.383 32.120 29.700 0.061 0.000 1.261 110 E HN 1.352 nan 8.360 nan 0.000 0.436 111 C N -1.252 118.092 119.300 0.073 0.000 2.948 111 C HA 0.329 4.789 4.460 0.000 0.000 0.328 111 C C -1.163 173.888 174.990 0.102 0.000 1.289 111 C CA -1.175 57.902 59.018 0.097 0.000 1.200 111 C CB -0.610 27.205 27.740 0.125 0.000 1.341 111 C HN 0.747 nan 8.230 nan 0.000 0.462 112 L N 2.115 123.425 121.223 0.144 0.000 2.461 112 L HA 0.328 4.668 4.340 0.000 0.000 0.272 112 L C 2.016 178.903 176.870 0.028 0.000 1.197 112 L CA -0.213 54.681 54.840 0.090 0.000 0.836 112 L CB 0.252 42.380 42.059 0.114 0.000 1.105 112 L HN 0.846 nan 8.230 nan 0.000 0.477 113 R N 0.812 121.306 120.500 -0.010 0.000 2.140 113 R HA -0.193 4.147 4.340 0.000 0.000 0.250 113 R C 0.802 177.051 176.300 -0.084 0.000 1.150 113 R CA 1.772 57.853 56.100 -0.032 0.000 0.966 113 R CB -0.309 29.976 30.300 -0.025 0.000 0.869 113 R HN 0.674 nan 8.270 nan 0.000 0.445 114 D N -0.400 119.877 120.400 -0.205 0.000 2.358 114 D HA -0.049 4.591 4.640 0.000 0.000 0.241 114 D C 0.755 176.778 176.300 -0.461 0.000 1.094 114 D CA 0.848 54.647 54.000 -0.335 0.000 0.907 114 D CB 0.116 40.670 40.800 -0.410 0.000 0.893 114 D HN 0.426 nan 8.370 nan 0.000 0.528 115 H N -1.376 117.710 119.070 0.027 0.000 3.233 115 H HA 0.141 4.697 4.556 0.000 0.000 0.263 115 H C 2.109 177.458 175.328 0.034 0.000 1.168 115 H CA -0.118 55.949 56.048 0.032 0.000 1.159 115 H CB 0.454 30.238 29.762 0.036 0.000 1.593 115 H HN -0.070 nan 8.280 nan 0.000 0.580 116 V N 2.500 122.476 119.914 0.102 0.000 2.250 116 V HA -0.348 3.773 4.120 0.000 0.000 0.253 116 V C 2.432 178.567 176.094 0.068 0.000 1.065 116 V CA 2.566 64.911 62.300 0.075 0.000 1.039 116 V CB -0.363 31.482 31.823 0.037 0.000 0.647 116 V HN 0.569 nan 8.190 nan 0.000 0.446 117 D N -0.789 119.646 120.400 0.058 0.000 2.190 117 D HA -0.206 4.434 4.640 0.000 0.000 0.200 117 D C 1.890 178.205 176.300 0.025 0.000 0.992 117 D CA 2.030 56.059 54.000 0.047 0.000 0.854 117 D CB -0.649 40.179 40.800 0.048 0.000 0.936 117 D HN 0.486 nan 8.370 nan 0.000 0.462 118 T N 0.746 115.336 114.554 0.060 0.000 2.770 118 T HA -0.034 4.316 4.350 0.000 0.000 0.263 118 T C 2.281 177.006 174.700 0.043 0.000 1.039 118 T CA 0.996 63.122 62.100 0.043 0.000 1.142 118 T CB -0.263 68.674 68.868 0.116 0.000 0.868 118 T HN 0.043 nan 8.240 nan 0.000 0.435 119 V N 1.469 121.455 119.914 0.119 0.000 2.759 119 V HA -0.094 4.026 4.120 0.000 0.000 0.256 119 V C 2.379 178.533 176.094 0.099 0.000 1.080 119 V CA 1.144 63.551 62.300 0.179 0.000 1.101 119 V CB -0.657 31.251 31.823 0.142 0.000 0.698 119 V HN 0.349 nan 8.190 nan 0.000 0.477 120 M N 0.717 120.331 119.600 0.022 0.000 2.117 120 M HA -0.160 4.320 4.480 0.000 0.000 0.262 120 M C 2.081 178.318 176.300 -0.106 0.000 1.065 120 M CA 1.995 57.289 55.300 -0.010 0.000 1.114 120 M CB -0.646 31.959 32.600 0.008 0.000 1.361 120 M HN 0.487 nan 8.290 nan 0.000 0.408 121 E N -0.975 119.075 120.200 -0.251 0.000 2.049 121 E HA -0.278 4.072 4.350 0.000 0.000 0.198 121 E C 1.940 178.321 176.600 -0.364 0.000 1.007 121 E CA 2.220 58.368 56.400 -0.421 0.000 0.809 121 E CB -0.539 28.785 29.700 -0.626 0.000 0.749 121 E HN 0.703 nan 8.360 nan 0.000 0.450 122 Y N 0.178 120.444 120.300 -0.056 0.000 2.181 122 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 122 Y C 2.423 178.307 175.900 -0.027 0.000 1.146 122 Y CA 0.781 58.856 58.100 -0.041 0.000 1.164 122 Y CB -0.383 38.060 38.460 -0.028 0.000 0.982 122 Y HN 0.210 nan 8.280 nan 0.000 0.515 123 L N 0.536 121.824 121.223 0.108 0.000 1.989 123 L HA -0.209 4.131 4.340 0.000 0.000 0.211 123 L C 2.246 179.119 176.870 0.004 0.000 1.071 123 L CA 1.530 56.415 54.840 0.075 0.000 0.749 123 L CB -1.076 41.026 42.059 0.071 0.000 0.890 123 L HN 0.383 nan 8.230 nan 0.000 0.431 124 L N -0.550 120.648 121.223 -0.042 0.000 2.012 124 L HA -0.263 4.077 4.340 0.000 0.000 0.210 124 L C 2.420 179.241 176.870 -0.083 0.000 1.073 124 L CA 1.893 56.687 54.840 -0.076 0.000 0.748 124 L CB -0.624 41.349 42.059 -0.143 0.000 0.891 124 L HN 0.445 nan 8.230 nan 0.000 0.431 125 N N -0.210 118.437 118.700 -0.088 0.000 2.043 125 N HA -0.193 4.547 4.740 0.000 0.000 0.193 125 N C 1.831 177.313 175.510 -0.047 0.000 1.037 125 N CA 1.985 54.994 53.050 -0.069 0.000 0.851 125 N CB -0.364 38.098 38.487 -0.042 0.000 1.027 125 N HN 0.267 nan 8.380 nan 0.000 0.422 126 V N 1.306 121.216 119.914 -0.006 0.000 2.287 126 V HA -0.241 3.879 4.120 0.000 0.000 0.248 126 V C 2.540 178.594 176.094 -0.066 0.000 1.053 126 V CA 2.349 64.652 62.300 0.005 0.000 1.027 126 V CB -1.178 30.707 31.823 0.103 0.000 0.646 126 V HN 0.558 nan 8.190 nan 0.000 0.447 127 T N -2.348 112.117 114.554 -0.148 0.000 2.985 127 T HA -0.101 4.249 4.350 0.000 0.000 0.266 127 T C 1.594 176.296 174.700 0.002 0.000 1.076 127 T CA 1.521 63.499 62.100 -0.204 0.000 1.135 127 T CB -0.261 68.386 68.868 -0.368 0.000 0.890 127 T HN 0.628 nan 8.240 nan 0.000 0.480 128 T N -2.006 112.529 114.554 -0.031 0.000 2.975 128 T HA 0.620 4.970 4.350 0.000 0.000 0.257 128 T C 1.231 175.907 174.700 -0.039 0.000 1.003 128 T CA 0.146 62.243 62.100 -0.005 0.000 0.932 128 T CB 0.174 69.039 68.868 -0.005 0.000 1.087 128 T HN 0.410 nan 8.240 nan 0.000 0.512 129 A N 2.452 125.225 122.820 -0.078 0.000 2.610 129 A HA 0.548 4.868 4.320 0.000 0.000 0.290 129 A C -2.551 174.930 177.584 -0.171 0.000 1.001 129 A CA -1.177 50.802 52.037 -0.098 0.000 1.004 129 A CB 0.226 19.180 19.000 -0.077 0.000 1.220 129 A HN 0.433 nan 8.150 nan 0.000 0.507 130 P HA 0.043 nan 4.420 nan 0.000 0.269 130 P C 0.017 176.988 177.300 -0.548 0.000 1.217 130 P CA 0.482 63.237 63.100 -0.576 0.000 0.783 130 P CB 1.203 32.240 31.700 -1.104 0.000 0.898 131 E N -0.016 119.864 120.200 -0.534 0.000 2.421 131 E HA 0.147 4.497 4.350 0.000 0.000 0.209 131 E C 0.006 176.480 176.600 -0.209 0.000 0.871 131 E CA -0.216 56.041 56.400 -0.237 0.000 1.064 131 E CB -0.043 29.579 29.700 -0.130 0.000 1.075 131 E HN 0.401 nan 8.360 nan 0.000 0.513 132 F N 2.062 121.891 119.950 -0.201 0.000 3.004 132 F HA -0.277 4.250 4.527 0.000 0.000 0.264 132 F C -0.041 175.591 175.800 -0.280 0.000 0.979 132 F CA -0.189 57.645 58.000 -0.277 0.000 0.896 132 F CB -1.386 37.346 39.000 -0.447 0.000 0.813 132 F HN -0.034 nan 8.300 nan 0.000 0.804 133 R N 0.599 120.940 120.500 -0.264 0.000 2.537 133 R HA -0.048 4.293 4.340 0.000 0.000 0.281 133 R C -1.444 174.441 176.300 -0.692 0.000 0.988 133 R CA -0.940 54.746 56.100 -0.689 0.000 1.077 133 R CB -0.028 29.551 30.300 -1.203 0.000 0.932 133 R HN 0.012 nan 8.270 nan 0.000 0.409 134 P HA -0.233 nan 4.420 nan 0.000 0.215 134 P C 0.839 178.044 177.300 -0.158 0.000 1.163 134 P CA 1.567 64.532 63.100 -0.225 0.000 0.894 134 P CB -0.092 31.586 31.700 -0.036 0.000 0.791 135 W N 0.520 121.833 121.300 0.022 0.000 2.355 135 W HA -0.068 4.592 4.660 0.000 0.000 0.309 135 W C 1.826 178.351 176.519 0.010 0.000 1.206 135 W CA 1.033 58.385 57.345 0.011 0.000 1.284 135 W CB -1.708 27.758 29.460 0.010 0.000 1.145 135 W HN -0.026 nan 8.180 nan 0.000 0.502 136 E N 0.862 120.865 120.200 -0.330 0.000 2.085 136 E HA -0.208 4.142 4.350 0.000 0.000 0.194 136 E C 2.235 178.785 176.600 -0.083 0.000 0.994 136 E CA 2.091 58.421 56.400 -0.116 0.000 0.801 136 E CB -0.393 29.188 29.700 -0.199 0.000 0.743 136 E HN 0.225 nan 8.360 nan 0.000 0.453 137 V N 1.096 120.924 119.914 -0.143 0.000 2.427 137 V HA -0.229 3.891 4.120 0.000 0.000 0.248 137 V C 2.279 178.322 176.094 -0.086 0.000 1.051 137 V CA 2.050 64.279 62.300 -0.119 0.000 1.048 137 V CB -0.655 31.077 31.823 -0.151 0.000 0.666 137 V HN 0.329 nan 8.190 nan 0.000 0.456 138 T N -0.387 114.140 114.554 -0.045 0.000 2.777 138 T HA -0.170 4.181 4.350 0.000 0.000 0.266 138 T C 1.609 176.303 174.700 -0.010 0.000 1.040 138 T CA 1.586 63.676 62.100 -0.017 0.000 1.141 138 T CB -0.335 68.552 68.868 0.032 0.000 0.868 138 T HN 0.487 nan 8.240 nan 0.000 0.444 139 D N 0.864 121.274 120.400 0.016 0.000 2.224 139 D HA 0.002 4.643 4.640 0.000 0.000 0.205 139 D C 1.975 178.266 176.300 -0.014 0.000 0.965 139 D CA 0.411 54.421 54.000 0.017 0.000 0.852 139 D CB -0.225 40.606 40.800 0.052 0.000 0.947 139 D HN 0.200 nan 8.370 nan 0.000 0.494 140 L N 1.093 122.296 121.223 -0.034 0.000 2.156 140 L HA -0.094 4.246 4.340 0.000 0.000 0.208 140 L C 2.124 178.941 176.870 -0.089 0.000 1.095 140 L CA 1.450 56.255 54.840 -0.058 0.000 0.770 140 L CB -0.456 41.561 42.059 -0.070 0.000 0.914 140 L HN -0.086 nan 8.230 nan 0.000 0.439 141 Q N 0.306 120.045 119.800 -0.101 0.000 2.112 141 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 141 Q C -0.563 175.369 176.000 -0.114 0.000 0.987 141 Q CA 2.080 57.806 55.803 -0.127 0.000 0.858 141 Q CB -1.321 27.344 28.738 -0.122 0.000 0.905 141 Q HN 0.502 nan 8.270 nan 0.000 0.420 142 P HA -0.187 nan 4.420 nan 0.000 0.226 142 P C 0.928 178.184 177.300 -0.073 0.000 1.146 142 P CA 1.229 64.287 63.100 -0.069 0.000 0.773 142 P CB 0.138 31.810 31.700 -0.046 0.000 0.772 143 Q N 0.337 120.087 119.800 -0.082 0.000 2.230 143 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 143 Q C 2.187 178.130 176.000 -0.094 0.000 0.963 143 Q CA 0.945 56.702 55.803 -0.076 0.000 0.866 143 Q CB -1.063 27.633 28.738 -0.071 0.000 0.931 143 Q HN 0.207 nan 8.270 nan 0.000 0.452 144 L N 0.048 121.176 121.223 -0.158 0.000 2.131 144 L HA -0.163 4.177 4.340 0.000 0.000 0.210 144 L C 2.425 179.245 176.870 -0.084 0.000 1.092 144 L CA 1.404 56.120 54.840 -0.207 0.000 0.759 144 L CB -0.436 41.425 42.059 -0.329 0.000 0.903 144 L HN 0.204 nan 8.230 nan 0.000 0.435 145 K N 0.011 120.355 120.400 -0.093 0.000 2.057 145 K HA -0.145 4.175 4.320 0.000 0.000 0.207 145 K C 1.998 178.553 176.600 -0.075 0.000 1.049 145 K CA 1.222 57.457 56.287 -0.087 0.000 0.931 145 K CB 0.059 32.512 32.500 -0.079 0.000 0.714 145 K HN 0.047 nan 8.250 nan 0.000 0.440 146 V N 1.130 121.011 119.914 -0.054 0.000 2.221 146 V HA -0.247 3.873 4.120 0.000 0.000 0.242 146 V C 1.848 177.924 176.094 -0.029 0.000 1.041 146 V CA 2.263 64.539 62.300 -0.040 0.000 0.995 146 V CB -0.606 31.200 31.823 -0.030 0.000 0.635 146 V HN 0.447 nan 8.190 nan 0.000 0.448 147 D N -0.170 120.232 120.400 0.003 0.000 2.191 147 D HA -0.304 4.336 4.640 0.000 0.000 0.190 147 D C 2.190 178.491 176.300 0.000 0.000 1.007 147 D CA 2.210 56.241 54.000 0.053 0.000 0.865 147 D CB -0.147 40.753 40.800 0.167 0.000 0.929 147 D HN 0.386 nan 8.370 nan 0.000 0.447 148 K N -0.618 119.767 120.400 -0.025 0.000 2.097 148 K HA -0.062 4.258 4.320 0.000 0.000 0.205 148 K C 2.022 178.482 176.600 -0.233 0.000 1.050 148 K CA 1.114 57.267 56.287 -0.223 0.000 0.938 148 K CB -0.167 32.209 32.500 -0.207 0.000 0.718 148 K HN 0.161 nan 8.250 nan 0.000 0.442 149 A N 0.922 123.652 122.820 -0.151 0.000 1.933 149 A HA -0.130 4.191 4.320 0.000 0.000 0.218 149 A C 2.228 179.794 177.584 -0.029 0.000 1.175 149 A CA 1.819 53.798 52.037 -0.097 0.000 0.628 149 A CB -0.850 18.106 19.000 -0.074 0.000 0.814 149 A HN 0.320 nan 8.150 nan 0.000 0.444 150 V N -2.435 117.459 119.914 -0.032 0.000 2.453 150 V HA 0.013 4.133 4.120 0.000 0.000 0.247 150 V C 2.477 178.563 176.094 -0.014 0.000 1.048 150 V CA 1.803 64.095 62.300 -0.013 0.000 1.049 150 V CB -1.305 30.512 31.823 -0.010 0.000 0.672 150 V HN 0.513 nan 8.190 nan 0.000 0.457 151 A N 0.151 122.939 122.820 -0.053 0.000 1.883 151 A HA -0.080 4.240 4.320 0.000 0.000 0.217 151 A C 1.807 179.362 177.584 -0.049 0.000 1.186 151 A CA 1.971 53.949 52.037 -0.099 0.000 0.624 151 A CB -1.061 17.698 19.000 -0.401 0.000 0.822 151 A HN 0.593 nan 8.150 nan 0.000 0.444 152 F N 0.966 120.764 119.950 -0.253 0.000 2.772 152 F HA 0.015 4.542 4.527 0.000 0.000 0.302 152 F C 2.160 177.889 175.800 -0.118 0.000 1.225 152 F CA 0.474 58.367 58.000 -0.180 0.000 1.429 152 F CB -0.412 38.483 39.000 -0.174 0.000 1.104 152 F HN 0.396 nan 8.300 nan 0.000 0.550 153 Q N -1.001 118.815 119.800 0.027 0.000 2.331 153 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 153 Q C 0.496 176.482 176.000 -0.022 0.000 0.944 153 Q CA 0.515 56.327 55.803 0.015 0.000 0.892 153 Q CB 0.056 28.804 28.738 0.016 0.000 0.983 153 Q HN 0.162 nan 8.270 nan 0.000 0.482 154 S N 2.331 117.990 115.700 -0.069 0.000 2.411 154 S HA 0.157 4.628 4.470 0.000 0.000 0.294 154 S C -2.004 172.484 174.600 -0.188 0.000 1.115 154 S CA -1.114 57.033 58.200 -0.089 0.000 1.071 154 S CB 1.235 64.392 63.200 -0.072 0.000 0.967 154 S HN 0.029 nan 8.310 nan 0.000 0.488 155 P HA -0.227 nan 4.420 nan 0.000 0.217 155 P C 1.761 178.855 177.300 -0.343 0.000 1.148 155 P CA 0.823 63.653 63.100 -0.450 0.000 0.828 155 P CB 0.127 31.322 31.700 -0.842 0.000 0.783 156 Q N 0.016 119.716 119.800 -0.168 0.000 2.103 156 Q HA -0.253 4.087 4.340 0.000 0.000 0.213 156 Q C 1.986 177.956 176.000 -0.050 0.000 1.008 156 Q CA 2.362 58.176 55.803 0.019 0.000 0.879 156 Q CB -0.989 27.735 28.738 -0.022 0.000 0.946 156 Q HN 0.137 nan 8.270 nan 0.000 0.413 157 V N 0.395 120.198 119.914 -0.185 0.000 2.515 157 V HA -0.111 4.009 4.120 0.000 0.000 0.250 157 V C 2.091 177.910 176.094 -0.458 0.000 1.058 157 V CA 2.240 64.370 62.300 -0.283 0.000 1.064 157 V CB -0.689 30.908 31.823 -0.377 0.000 0.675 157 V HN 0.592 nan 8.190 nan 0.000 0.461 158 G N -0.051 108.420 108.800 -0.549 0.000 2.404 158 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 158 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 158 G C 1.722 176.513 174.900 -0.181 0.000 1.174 158 G CA 1.516 46.338 45.100 -0.463 0.000 0.780 158 G HN 0.756 nan 8.290 nan 0.000 0.537 159 V N -0.658 119.178 119.914 -0.129 0.000 2.515 159 V HA 0.038 4.158 4.120 0.000 0.000 0.250 159 V C 2.645 178.716 176.094 -0.038 0.000 1.058 159 V CA 1.246 63.495 62.300 -0.085 0.000 1.064 159 V CB -0.528 31.226 31.823 -0.116 0.000 0.675 159 V HN 0.309 nan 8.190 nan 0.000 0.461 160 L N -0.335 120.895 121.223 0.013 0.000 2.083 160 L HA -0.074 4.266 4.340 0.000 0.000 0.209 160 L C 3.079 180.034 176.870 0.142 0.000 1.083 160 L CA 1.731 56.630 54.840 0.098 0.000 0.752 160 L CB -0.714 41.421 42.059 0.127 0.000 0.899 160 L HN 0.372 nan 8.230 nan 0.000 0.433 161 E N 0.402 120.629 120.200 0.045 0.000 2.031 161 E HA -0.178 4.172 4.350 0.000 0.000 0.193 161 E C 1.866 178.541 176.600 0.124 0.000 0.994 161 E CA 1.045 57.492 56.400 0.078 0.000 0.800 161 E CB -0.358 29.412 29.700 0.116 0.000 0.752 161 E HN 0.523 nan 8.360 nan 0.000 0.447 162 N N 0.973 119.722 118.700 0.082 0.000 2.364 162 N HA -0.137 4.603 4.740 0.000 0.000 0.183 162 N C 1.934 177.477 175.510 0.055 0.000 1.022 162 N CA 0.384 53.475 53.050 0.069 0.000 0.883 162 N CB -0.120 38.378 38.487 0.020 0.000 0.965 162 N HN 0.070 nan 8.380 nan 0.000 0.438 163 L N 1.136 122.396 121.223 0.062 0.000 1.973 163 L HA -0.103 4.237 4.340 0.000 0.000 0.208 163 L C 1.773 178.703 176.870 0.100 0.000 1.073 163 L CA 1.875 56.723 54.840 0.014 0.000 0.746 163 L CB -0.933 41.110 42.059 -0.027 0.000 0.891 163 L HN 0.092 nan 8.230 nan 0.000 0.433 164 H N -0.680 118.455 119.070 0.108 0.000 2.492 164 H HA -0.057 4.499 4.556 0.000 0.000 0.296 164 H C 2.007 177.448 175.328 0.188 0.000 1.095 164 H CA 1.225 57.376 56.048 0.172 0.000 1.281 164 H CB -0.349 29.452 29.762 0.064 0.000 1.374 164 H HN 0.504 nan 8.280 nan 0.000 0.545 165 A N -0.007 122.964 122.820 0.252 0.000 1.975 165 A HA 0.233 4.553 4.320 0.000 0.000 0.215 165 A C 2.348 180.112 177.584 0.300 0.000 1.170 165 A CA 0.937 53.124 52.037 0.250 0.000 0.656 165 A CB -0.373 18.748 19.000 0.201 0.000 0.821 165 A HN 0.422 nan 8.150 nan 0.000 0.449 166 A N -0.739 122.141 122.820 0.099 0.000 2.081 166 A HA 0.500 4.821 4.320 0.000 0.000 0.214 166 A C 2.084 179.471 177.584 -0.327 0.000 1.158 166 A CA 1.174 53.092 52.037 -0.199 0.000 0.724 166 A CB -0.386 18.442 19.000 -0.287 0.000 0.826 166 A HN 0.862 nan 8.150 nan 0.000 0.463 167 A N -1.871 120.848 122.820 -0.168 0.000 2.238 167 A HA 0.510 4.830 4.320 0.000 0.000 0.210 167 A C 0.199 177.369 177.584 -0.690 0.000 1.179 167 A CA 0.317 52.044 52.037 -0.516 0.000 0.827 167 A CB -0.056 18.768 19.000 -0.294 0.000 0.856 167 A HN 0.414 nan 8.150 nan 0.000 0.488 168 Y N -2.158 118.094 120.300 -0.079 0.000 2.615 168 Y HA 0.434 4.984 4.550 0.000 0.000 0.341 168 Y C 0.734 176.725 175.900 0.153 0.000 1.089 168 Y CA -1.049 57.060 58.100 0.014 0.000 1.049 168 Y CB 1.616 40.081 38.460 0.009 0.000 1.296 168 Y HN -0.107 nan 8.280 nan 0.000 0.470 169 K N -0.097 120.442 120.400 0.232 0.000 2.360 169 K HA 0.251 4.572 4.320 0.000 0.000 0.196 169 K C -0.275 176.355 176.600 0.049 0.000 1.049 169 K CA 0.713 57.029 56.287 0.047 0.000 1.049 169 K CB 0.794 33.272 32.500 -0.037 0.000 0.881 169 K HN 0.843 nan 8.250 nan 0.000 0.542 170 T N -4.562 110.059 114.554 0.113 0.000 2.648 170 T HA 0.560 4.910 4.350 0.000 0.000 0.304 170 T C 0.767 175.475 174.700 0.012 0.000 1.312 170 T CA -0.405 61.726 62.100 0.052 0.000 1.023 170 T CB 1.023 69.909 68.868 0.030 0.000 1.612 170 T HN -0.073 nan 8.240 nan 0.000 0.487 171 A N 0.555 123.352 122.820 -0.038 0.000 1.860 171 A HA -0.279 4.041 4.320 0.000 0.000 0.366 171 A C 1.921 179.395 177.584 -0.183 0.000 4.748 171 A CA 2.839 54.807 52.037 -0.115 0.000 1.055 171 A CB -2.286 16.622 19.000 -0.152 0.000 1.321 171 A HN 1.076 nan 8.150 nan 0.000 0.660 172 L N -0.752 120.272 121.223 -0.331 0.000 2.376 172 L HA 0.009 4.349 4.340 0.000 0.000 0.219 172 L C 2.890 179.566 176.870 -0.324 0.000 1.133 172 L CA 0.943 55.460 54.840 -0.538 0.000 0.816 172 L CB -0.551 40.806 42.059 -1.171 0.000 0.933 172 L HN 0.715 nan 8.230 nan 0.000 0.449 173 A N -0.583 122.153 122.820 -0.139 0.000 2.119 173 A HA -0.063 4.257 4.320 0.000 0.000 0.217 173 A C 0.870 178.483 177.584 0.048 0.000 1.153 173 A CA 0.441 52.515 52.037 0.061 0.000 0.692 173 A CB -0.448 18.641 19.000 0.148 0.000 0.799 173 A HN 0.347 nan 8.150 nan 0.000 0.458 174 N N 1.557 120.250 118.700 -0.011 0.000 2.483 174 N HA 0.203 4.943 4.740 0.000 0.000 0.264 174 N C -2.607 172.892 175.510 -0.019 0.000 1.197 174 N CA -1.386 51.664 53.050 -0.000 0.000 0.927 174 N CB 0.362 38.845 38.487 -0.007 0.000 1.065 174 N HN 0.295 nan 8.380 nan 0.000 0.461 175 P HA -0.063 nan 4.420 nan 0.000 0.269 175 P C 0.654 177.914 177.300 -0.067 0.000 1.217 175 P CA -0.334 62.774 63.100 0.013 0.000 0.783 175 P CB 0.930 32.676 31.700 0.076 0.000 0.898 176 L N 1.215 122.360 121.223 -0.131 0.000 2.529 176 L HA 0.246 4.586 4.340 0.000 0.000 0.223 176 L C 0.037 176.549 176.870 -0.598 0.000 1.113 176 L CA 0.393 55.024 54.840 -0.348 0.000 0.861 176 L CB -0.642 41.153 42.059 -0.439 0.000 1.012 176 L HN 0.235 nan 8.230 nan 0.000 0.461 177 Y N -1.163 119.070 120.300 -0.110 0.000 2.331 177 Y HA 0.296 4.846 4.550 0.000 0.000 0.334 177 Y C 0.459 176.374 175.900 0.025 0.000 0.960 177 Y CA -0.935 57.053 58.100 -0.188 0.000 1.130 177 Y CB 1.036 39.470 38.460 -0.043 0.000 1.164 177 Y HN -0.159 nan 8.280 nan 0.000 0.458 178 C N 7.887 127.432 119.300 0.409 0.000 2.211 178 C HA -0.017 4.443 4.460 0.000 0.000 0.393 178 C C -1.698 173.302 174.990 0.016 0.000 1.531 178 C CA -1.136 57.977 59.018 0.158 0.000 1.465 178 C CB -0.609 27.176 27.740 0.074 0.000 2.534 178 C HN 0.524 nan 8.230 nan 0.000 0.592 179 P HA 0.139 nan 4.420 nan 0.000 0.272 179 P C 0.389 177.565 177.300 -0.207 0.000 1.223 179 P CA 0.235 63.253 63.100 -0.137 0.000 0.784 179 P CB 0.608 32.205 31.700 -0.172 0.000 0.923 180 D N 1.241 121.569 120.400 -0.121 0.000 2.103 180 D HA -0.232 4.408 4.640 0.000 0.000 0.190 180 D C 1.791 178.038 176.300 -0.089 0.000 0.997 180 D CA 1.894 55.838 54.000 -0.094 0.000 0.833 180 D CB -1.429 39.346 40.800 -0.041 0.000 0.961 180 D HN 0.608 nan 8.370 nan 0.000 0.447 181 Y N 0.500 120.780 120.300 -0.034 0.000 2.348 181 Y HA -0.110 4.440 4.550 0.000 0.000 0.285 181 Y C 1.713 177.593 175.900 -0.033 0.000 1.173 181 Y CA 1.152 59.234 58.100 -0.030 0.000 1.263 181 Y CB -0.425 38.023 38.460 -0.021 0.000 0.974 181 Y HN -0.119 nan 8.280 nan 0.000 0.547 182 R N 0.424 120.551 120.500 -0.621 0.000 2.300 182 R HA 0.178 4.518 4.340 0.000 0.000 0.199 182 R C 0.074 176.233 176.300 -0.235 0.000 0.920 182 R CA -0.189 55.636 56.100 -0.459 0.000 1.046 182 R CB 0.214 30.136 30.300 -0.630 0.000 0.984 182 R HN 0.237 nan 8.270 nan 0.000 0.493 183 I N 1.185 121.641 120.570 -0.190 0.000 2.683 183 I HA -0.055 4.115 4.170 0.000 0.000 0.286 183 I C 1.468 177.519 176.117 -0.109 0.000 1.175 183 I CA 1.266 62.477 61.300 -0.148 0.000 1.429 183 I CB 0.082 38.008 38.000 -0.122 0.000 1.371 183 I HN 0.504 nan 8.210 nan 0.000 0.569 184 G N 5.862 114.595 108.800 -0.113 0.000 2.179 184 G HA2 -0.315 3.646 3.960 0.000 0.000 0.260 184 G HA3 -0.315 3.646 3.960 0.000 0.000 0.260 184 G C 0.959 175.815 174.900 -0.074 0.000 0.977 184 G CA 0.248 45.298 45.100 -0.083 0.000 0.641 184 G HN 0.638 nan 8.290 nan 0.000 0.533 185 K N -0.383 119.965 120.400 -0.086 0.000 2.358 185 K HA 0.403 4.723 4.320 0.000 0.000 0.200 185 K C 1.035 177.581 176.600 -0.089 0.000 1.030 185 K CA -0.304 55.943 56.287 -0.067 0.000 1.097 185 K CB 0.621 33.099 32.500 -0.036 0.000 0.862 185 K HN 0.464 nan 8.250 nan 0.000 0.534 186 I N 2.086 122.579 120.570 -0.128 0.000 2.779 186 I HA -0.023 4.147 4.170 0.000 0.000 0.285 186 I C 0.801 176.829 176.117 -0.149 0.000 1.134 186 I CA 0.102 61.309 61.300 -0.156 0.000 1.398 186 I CB 0.945 38.820 38.000 -0.208 0.000 1.404 186 I HN 0.073 nan 8.210 nan 0.000 0.587 187 T N 0.036 114.495 114.554 -0.157 0.000 2.916 187 T HA 0.277 4.627 4.350 0.000 0.000 0.292 187 T C 0.663 175.259 174.700 -0.175 0.000 1.055 187 T CA -0.773 61.244 62.100 -0.139 0.000 1.009 187 T CB 1.738 70.544 68.868 -0.104 0.000 1.118 187 T HN 0.465 nan 8.240 nan 0.000 0.497 188 S N 0.566 116.195 115.700 -0.119 0.000 2.400 188 S HA -0.098 4.372 4.470 0.000 0.000 0.232 188 S C 1.760 176.379 174.600 0.032 0.000 1.025 188 S CA 1.421 59.581 58.200 -0.067 0.000 0.993 188 S CB -0.470 62.763 63.200 0.056 0.000 0.808 188 S HN 0.821 nan 8.310 nan 0.000 0.478 189 E N 1.680 121.858 120.200 -0.037 0.000 2.031 189 E HA -0.126 4.224 4.350 0.000 0.000 0.193 189 E C 2.303 178.715 176.600 -0.313 0.000 0.994 189 E CA 1.170 57.476 56.400 -0.157 0.000 0.800 189 E CB -0.343 29.198 29.700 -0.265 0.000 0.752 189 E HN 0.545 nan 8.360 nan 0.000 0.447 190 Q N -0.029 119.617 119.800 -0.256 0.000 2.096 190 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 190 Q C 2.335 178.272 176.000 -0.105 0.000 0.982 190 Q CA 1.171 56.870 55.803 -0.172 0.000 0.850 190 Q CB -0.248 28.402 28.738 -0.146 0.000 0.901 190 Q HN 0.284 nan 8.270 nan 0.000 0.422 191 L N -0.636 120.426 121.223 -0.268 0.000 2.017 191 L HA -0.232 4.108 4.340 0.000 0.000 0.208 191 L C 2.240 179.052 176.870 -0.097 0.000 1.073 191 L CA 1.512 56.060 54.840 -0.487 0.000 0.745 191 L CB -0.480 40.765 42.059 -1.357 0.000 0.894 191 L HN 0.309 nan 8.230 nan 0.000 0.432 192 H N -1.655 117.512 119.070 0.163 0.000 2.290 192 H HA -0.180 4.376 4.556 0.000 0.000 0.298 192 H C 2.407 177.908 175.328 0.289 0.000 1.087 192 H CA 1.823 58.067 56.048 0.326 0.000 1.291 192 H CB 0.069 30.017 29.762 0.309 0.000 1.369 192 H HN 0.300 nan 8.280 nan 0.000 0.492 193 H N -0.895 118.290 119.070 0.192 0.000 2.352 193 H HA -0.143 4.414 4.556 0.000 0.000 0.299 193 H C 2.005 177.370 175.328 0.061 0.000 1.097 193 H CA 1.394 57.503 56.048 0.101 0.000 1.311 193 H CB -0.791 29.020 29.762 0.082 0.000 1.377 193 H HN 0.313 nan 8.280 nan 0.000 0.504 194 F N 0.645 120.640 119.950 0.076 0.000 2.095 194 F HA -0.226 4.301 4.527 0.000 0.000 0.298 194 F C 2.283 178.002 175.800 -0.134 0.000 1.104 194 F CA 1.101 59.082 58.000 -0.030 0.000 1.232 194 F CB -0.370 38.574 39.000 -0.094 0.000 0.987 194 F HN -0.068 nan 8.300 nan 0.000 0.475 195 V N 0.265 120.162 119.914 -0.028 0.000 2.307 195 V HA -0.309 3.811 4.120 0.000 0.000 0.245 195 V C 2.212 178.195 176.094 -0.184 0.000 1.045 195 V CA 2.210 64.275 62.300 -0.393 0.000 1.024 195 V CB -0.832 30.785 31.823 -0.342 0.000 0.651 195 V HN 0.383 nan 8.190 nan 0.000 0.449 196 Q N 0.307 120.087 119.800 -0.034 0.000 2.135 196 Q HA -0.179 4.162 4.340 0.000 0.000 0.204 196 Q C 1.734 177.707 176.000 -0.045 0.000 0.981 196 Q CA 1.536 57.330 55.803 -0.015 0.000 0.856 196 Q CB -0.271 28.464 28.738 -0.004 0.000 0.902 196 Q HN 0.619 nan 8.270 nan 0.000 0.425 197 N N -0.117 118.529 118.700 -0.089 0.000 2.398 197 N HA 0.027 4.767 4.740 0.000 0.000 0.188 197 N C 0.512 175.931 175.510 -0.152 0.000 1.122 197 N CA 0.443 53.428 53.050 -0.109 0.000 0.866 197 N CB 0.318 38.740 38.487 -0.110 0.000 0.970 197 N HN 0.322 nan 8.380 nan 0.000 0.462 198 N N -0.450 118.153 118.700 -0.161 0.000 2.428 198 N HA 0.067 4.808 4.740 0.000 0.000 0.249 198 N C -0.408 175.195 175.510 0.154 0.000 1.092 198 N CA -0.037 52.937 53.050 -0.127 0.000 0.833 198 N CB 0.169 38.410 38.487 -0.409 0.000 1.575 198 N HN -0.035 nan 8.380 nan 0.000 0.476 199 F N 3.549 123.430 119.950 -0.115 0.000 2.662 199 F HA 0.169 4.696 4.527 0.000 0.000 0.365 199 F C 0.958 176.731 175.800 -0.045 0.000 1.222 199 F CA -0.483 57.482 58.000 -0.058 0.000 1.315 199 F CB -1.184 37.796 39.000 -0.033 0.000 1.711 199 F HN -0.164 nan 8.300 nan 0.000 0.651 200 T N -3.489 111.127 114.554 0.105 0.000 2.855 200 T HA 0.288 4.638 4.350 0.000 0.000 0.281 200 T C 1.292 176.012 174.700 0.033 0.000 1.007 200 T CA -0.196 61.938 62.100 0.057 0.000 1.009 200 T CB 1.734 70.623 68.868 0.034 0.000 0.983 200 T HN 0.283 nan 8.240 nan 0.000 0.455 201 S N 2.058 117.776 115.700 0.030 0.000 2.413 201 S HA -0.229 4.241 4.470 0.000 0.000 0.237 201 S C 1.997 176.610 174.600 0.020 0.000 1.044 201 S CA 1.038 59.252 58.200 0.022 0.000 1.024 201 S CB -1.010 62.203 63.200 0.022 0.000 0.829 201 S HN 1.178 nan 8.310 nan 0.000 0.475 202 A N 0.707 123.540 122.820 0.022 0.000 2.251 202 A HA 0.359 4.679 4.320 0.000 0.000 0.209 202 A C 1.961 179.561 177.584 0.027 0.000 1.187 202 A CA -0.094 51.957 52.037 0.024 0.000 0.823 202 A CB -0.138 18.877 19.000 0.025 0.000 0.846 202 A HN 0.604 nan 8.150 nan 0.000 0.486 203 R N -1.532 118.980 120.500 0.020 0.000 2.509 203 R HA 0.399 4.739 4.340 0.000 0.000 0.297 203 R C -0.448 175.854 176.300 0.003 0.000 0.951 203 R CA 0.042 56.152 56.100 0.016 0.000 1.103 203 R CB 0.455 30.756 30.300 0.002 0.000 1.283 203 R HN 0.409 nan 8.270 nan 0.000 0.534 204 M N 0.284 119.885 119.600 0.002 0.000 2.528 204 M HA 0.574 5.054 4.480 0.000 0.000 0.321 204 M C -0.993 175.328 176.300 0.034 0.000 1.153 204 M CA -0.798 54.503 55.300 0.001 0.000 0.951 204 M CB 2.524 35.102 32.600 -0.038 0.000 1.705 204 M HN -0.054 nan 8.290 nan 0.000 0.451 205 A N 2.257 125.122 122.820 0.074 0.000 2.393 205 A HA 0.765 5.086 4.320 0.000 0.000 0.306 205 A C -1.571 176.084 177.584 0.117 0.000 1.050 205 A CA -0.607 51.471 52.037 0.068 0.000 0.724 205 A CB 1.259 20.272 19.000 0.021 0.000 1.248 205 A HN 0.781 nan 8.150 nan 0.000 0.424 206 L N 4.391 125.657 121.223 0.072 0.000 2.417 206 L HA 0.483 4.823 4.340 0.000 0.000 0.258 206 L C -0.331 176.578 176.870 0.066 0.000 1.088 206 L CA -0.064 54.826 54.840 0.083 0.000 0.975 206 L CB 0.120 42.201 42.059 0.037 0.000 1.341 206 L HN 0.472 nan 8.230 nan 0.000 0.431 207 V N 2.191 122.176 119.914 0.118 0.000 3.546 207 V HA 0.750 4.870 4.120 0.000 0.000 0.296 207 V C 0.950 177.094 176.094 0.083 0.000 1.082 207 V CA 0.063 62.398 62.300 0.058 0.000 1.086 207 V CB 1.010 32.836 31.823 0.005 0.000 1.174 207 V HN 0.844 nan 8.190 nan 0.000 0.464 208 G N 1.152 109.983 108.800 0.052 0.000 2.802 208 G HA2 0.286 4.246 3.960 0.000 0.000 0.273 208 G HA3 0.286 4.246 3.960 0.000 0.000 0.273 208 G C -1.039 173.868 174.900 0.012 0.000 3.313 208 G CA -0.769 44.355 45.100 0.041 0.000 0.606 208 G HN 0.486 nan 8.290 nan 0.000 0.377 209 I N 1.042 121.625 120.570 0.020 0.000 2.720 209 I HA 0.422 4.592 4.170 0.000 0.000 0.287 209 I C 1.590 177.694 176.117 -0.022 0.000 1.090 209 I CA 1.040 62.336 61.300 -0.006 0.000 1.384 209 I CB 1.247 39.251 38.000 0.007 0.000 1.420 209 I HN 1.058 nan 8.210 nan 0.000 0.575 210 G N 3.885 112.650 108.800 -0.058 0.000 2.160 210 G HA2 -0.144 3.816 3.960 0.000 0.000 0.251 210 G HA3 -0.144 3.816 3.960 0.000 0.000 0.251 210 G C -0.199 174.643 174.900 -0.097 0.000 1.008 210 G CA 0.221 45.273 45.100 -0.080 0.000 0.724 210 G HN 0.897 nan 8.290 nan 0.000 0.514 211 V N -4.314 115.537 119.914 -0.105 0.000 3.147 211 V HA 0.803 4.923 4.120 0.000 0.000 0.306 211 V C 0.077 176.111 176.094 -0.100 0.000 1.209 211 V CA -1.383 60.861 62.300 -0.095 0.000 1.023 211 V CB 1.850 33.640 31.823 -0.055 0.000 1.059 211 V HN 0.431 nan 8.190 nan 0.000 0.435 212 K N 0.523 120.873 120.400 -0.085 0.000 2.298 212 K HA 0.257 4.577 4.320 0.000 0.000 0.280 212 K C 0.893 177.484 176.600 -0.015 0.000 1.032 212 K CA -0.064 56.193 56.287 -0.050 0.000 0.958 212 K CB 0.594 33.072 32.500 -0.037 0.000 0.978 212 K HN 0.986 nan 8.250 nan 0.000 0.472 213 H N 1.887 120.925 119.070 -0.054 0.000 2.387 213 H HA -0.156 4.400 4.556 0.000 0.000 0.299 213 H C 1.909 177.218 175.328 -0.030 0.000 1.099 213 H CA 2.598 58.622 56.048 -0.040 0.000 1.315 213 H CB 0.305 30.043 29.762 -0.039 0.000 1.380 213 H HN 0.775 nan 8.280 nan 0.000 0.513 214 S N -0.282 115.461 115.700 0.071 0.000 2.368 214 S HA -0.186 4.284 4.470 0.000 0.000 0.225 214 S C 1.781 176.353 174.600 -0.047 0.000 1.030 214 S CA 1.392 59.608 58.200 0.027 0.000 0.999 214 S CB -0.145 63.071 63.200 0.027 0.000 0.844 214 S HN 0.466 nan 8.310 nan 0.000 0.459 215 D N 1.642 122.011 120.400 -0.052 0.000 2.084 215 D HA -0.049 4.591 4.640 0.000 0.000 0.194 215 D C 1.971 178.221 176.300 -0.082 0.000 0.990 215 D CA 1.136 55.102 54.000 -0.057 0.000 0.826 215 D CB -0.562 40.215 40.800 -0.038 0.000 0.971 215 D HN 0.366 nan 8.370 nan 0.000 0.453 216 L N 1.325 122.474 121.223 -0.124 0.000 2.187 216 L HA -0.142 4.198 4.340 0.000 0.000 0.213 216 L C 2.032 178.803 176.870 -0.165 0.000 1.100 216 L CA 1.615 56.373 54.840 -0.137 0.000 0.765 216 L CB -0.378 41.571 42.059 -0.184 0.000 0.904 216 L HN -0.101 nan 8.230 nan 0.000 0.437 217 K N -1.003 119.265 120.400 -0.220 0.000 2.044 217 K HA -0.203 4.117 4.320 0.000 0.000 0.204 217 K C 2.156 178.695 176.600 -0.102 0.000 1.049 217 K CA 1.262 57.450 56.287 -0.165 0.000 0.945 217 K CB -0.199 32.221 32.500 -0.133 0.000 0.724 217 K HN 0.492 nan 8.250 nan 0.000 0.440 218 Q N 0.600 120.337 119.800 -0.104 0.000 2.234 218 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 218 Q C 1.700 177.581 176.000 -0.198 0.000 0.980 218 Q CA 1.349 57.069 55.803 -0.138 0.000 0.869 218 Q CB 0.140 28.800 28.738 -0.130 0.000 0.912 218 Q HN 0.203 nan 8.270 nan 0.000 0.436 219 V N 0.809 120.658 119.914 -0.109 0.000 2.239 219 V HA -0.235 3.885 4.120 0.000 0.000 0.242 219 V C 2.425 178.548 176.094 0.048 0.000 1.038 219 V CA 1.702 64.006 62.300 0.007 0.000 1.002 219 V CB -1.333 30.557 31.823 0.112 0.000 0.641 219 V HN 0.541 nan 8.190 nan 0.000 0.449 220 A N 0.806 123.640 122.820 0.023 0.000 1.915 220 A HA -0.354 3.966 4.320 0.000 0.000 0.220 220 A C 2.075 179.673 177.584 0.024 0.000 1.198 220 A CA 2.763 54.818 52.037 0.029 0.000 0.647 220 A CB -0.679 18.317 19.000 -0.006 0.000 0.825 220 A HN 0.842 nan 8.150 nan 0.000 0.456 221 E N -0.952 119.232 120.200 -0.026 0.000 2.004 221 E HA -0.210 4.141 4.350 0.000 0.000 0.194 221 E C 1.952 178.524 176.600 -0.047 0.000 0.981 221 E CA 0.716 57.095 56.400 -0.035 0.000 0.842 221 E CB -0.722 28.943 29.700 -0.058 0.000 0.796 221 E HN 0.574 nan 8.360 nan 0.000 0.477 222 Q N -0.458 119.249 119.800 -0.155 0.000 2.656 222 Q HA -0.106 4.234 4.340 0.000 0.000 0.221 222 Q C 0.407 176.302 176.000 -0.174 0.000 0.974 222 Q CA 0.919 56.583 55.803 -0.231 0.000 0.959 222 Q CB -0.150 28.345 28.738 -0.404 0.000 0.989 222 Q HN 0.478 nan 8.270 nan 0.000 0.579 223 F N -1.982 117.956 119.950 -0.021 0.000 2.411 223 F HA 0.181 4.708 4.527 0.000 0.000 0.286 223 F C 0.271 176.058 175.800 -0.022 0.000 0.858 223 F CA -0.816 57.169 58.000 -0.024 0.000 1.080 223 F CB 0.648 39.630 39.000 -0.031 0.000 0.961 223 F HN -0.131 nan 8.300 nan 0.000 0.742 224 L N 2.572 123.903 121.223 0.179 0.000 2.455 224 L HA 0.063 4.403 4.340 0.000 0.000 0.272 224 L C 0.319 177.229 176.870 0.065 0.000 1.174 224 L CA 0.137 55.031 54.840 0.089 0.000 0.869 224 L CB 0.317 42.412 42.059 0.060 0.000 1.130 224 L HN 0.314 nan 8.230 nan 0.000 0.474 225 N N 2.609 121.337 118.700 0.046 0.000 2.612 225 N HA 0.234 4.974 4.740 0.000 0.000 0.224 225 N C 0.515 176.041 175.510 0.028 0.000 1.051 225 N CA -0.010 53.061 53.050 0.035 0.000 0.889 225 N CB 0.576 39.081 38.487 0.030 0.000 1.449 225 N HN 0.404 nan 8.380 nan 0.000 0.442 226 I N 2.903 123.490 120.570 0.029 0.000 2.742 226 I HA -0.107 4.063 4.170 0.000 0.000 0.287 226 I C 0.659 176.798 176.117 0.037 0.000 1.186 226 I CA 0.888 62.208 61.300 0.033 0.000 1.417 226 I CB 0.217 38.248 38.000 0.053 0.000 1.377 226 I HN 0.077 nan 8.210 nan 0.000 0.556 227 R N 3.244 123.760 120.500 0.028 0.000 3.278 227 R HA 0.461 4.801 4.340 0.000 0.000 0.256 227 R C -0.551 175.761 176.300 0.020 0.000 1.230 227 R CA -0.516 55.599 56.100 0.026 0.000 1.006 227 R CB 1.009 31.322 30.300 0.021 0.000 1.440 227 R HN 0.745 nan 8.270 nan 0.000 0.449 228 S N -0.540 115.170 115.700 0.018 0.000 3.594 228 S HA -0.020 4.450 4.470 0.000 0.000 0.856 228 S C 0.381 174.990 174.600 0.014 0.000 1.266 228 S CA 0.348 58.557 58.200 0.015 0.000 0.732 228 S CB -1.303 61.903 63.200 0.010 0.000 0.495 228 S HN 1.585 nan 8.310 nan 0.000 0.296 229 G N 1.912 110.721 108.800 0.015 0.000 2.760 229 G HA2 0.399 4.359 3.960 0.000 0.000 0.246 229 G HA3 0.399 4.359 3.960 0.000 0.000 0.246 229 G C 0.276 175.188 174.900 0.020 0.000 1.359 229 G CA 0.652 45.762 45.100 0.016 0.000 0.861 229 G HN 2.401 nan 8.290 nan 0.000 0.541 230 A N -0.360 122.474 122.820 0.023 0.000 2.585 230 A HA 0.773 5.094 4.320 0.000 0.000 0.266 230 A C 2.177 179.778 177.584 0.028 0.000 1.178 230 A CA 1.479 53.534 52.037 0.031 0.000 0.966 230 A CB -0.341 18.685 19.000 0.044 0.000 1.170 230 A HN 2.940 nan 8.150 nan 0.000 0.558 231 G N 0.237 109.046 108.800 0.015 0.000 2.549 231 G HA2 -0.279 3.681 3.960 0.000 0.000 0.338 231 G HA3 -0.279 3.681 3.960 0.000 0.000 0.338 231 G C 0.427 175.341 174.900 0.024 0.000 1.342 231 G CA 0.266 45.368 45.100 0.004 0.000 0.935 231 G HN 0.838 nan 8.290 nan 0.000 0.534 232 T N 0.823 115.386 114.554 0.015 0.000 2.867 232 T HA 0.354 4.704 4.350 0.000 0.000 0.290 232 T C 0.567 175.352 174.700 0.142 0.000 1.025 232 T CA 1.153 63.289 62.100 0.060 0.000 1.146 232 T CB 0.088 68.985 68.868 0.048 0.000 1.024 232 T HN 0.814 nan 8.240 nan 0.000 0.519 233 S N 2.505 118.274 115.700 0.116 0.000 2.454 233 S HA 0.430 4.900 4.470 0.000 0.000 0.306 233 S C 0.223 174.834 174.600 0.018 0.000 1.100 233 S CA -0.764 57.502 58.200 0.110 0.000 1.087 233 S CB 1.688 64.924 63.200 0.061 0.000 1.019 233 S HN 0.775 nan 8.310 nan 0.000 0.480 234 S N 2.580 118.189 115.700 -0.150 0.000 2.560 234 S HA 0.441 4.911 4.470 0.000 0.000 0.284 234 S C 0.556 175.061 174.600 -0.159 0.000 1.327 234 S CA -0.535 57.452 58.200 -0.355 0.000 1.055 234 S CB 0.187 62.920 63.200 -0.779 0.000 0.868 234 S HN 0.872 nan 8.310 nan 0.000 0.506 235 A N 5.143 127.892 122.820 -0.118 0.000 2.406 235 A HA 0.362 4.682 4.320 0.000 0.000 0.243 235 A C 0.502 178.059 177.584 -0.045 0.000 1.082 235 A CA -0.359 51.647 52.037 -0.052 0.000 0.786 235 A CB 0.141 19.125 19.000 -0.028 0.000 1.029 235 A HN 0.832 nan 8.150 nan 0.000 0.495 236 K N 0.320 120.718 120.400 -0.003 0.000 2.380 236 K HA 0.213 4.533 4.320 0.000 0.000 0.267 236 K C 0.370 177.005 176.600 0.058 0.000 0.990 236 K CA 0.552 56.855 56.287 0.026 0.000 0.946 236 K CB 0.581 33.108 32.500 0.044 0.000 0.937 236 K HN 0.731 nan 8.250 nan 0.000 0.491 237 A N 3.203 126.088 122.820 0.107 0.000 2.671 237 A HA 0.151 4.471 4.320 0.000 0.000 0.306 237 A C -0.026 177.717 177.584 0.266 0.000 1.473 237 A CA -0.215 51.956 52.037 0.223 0.000 1.155 237 A CB -0.460 18.725 19.000 0.308 0.000 1.123 237 A HN 0.520 nan 8.150 nan 0.000 0.545 238 T N 2.402 117.086 114.554 0.215 0.000 2.851 238 T HA 0.215 4.565 4.350 0.000 0.000 0.298 238 T C -0.266 174.529 174.700 0.158 0.000 0.977 238 T CA 0.575 62.775 62.100 0.166 0.000 1.126 238 T CB 0.076 69.012 68.868 0.113 0.000 0.916 238 T HN 0.469 nan 8.240 nan 0.000 0.529 239 Y N 2.768 123.057 120.300 -0.018 0.000 2.316 239 Y HA 0.320 4.870 4.550 0.000 0.000 0.331 239 Y C 0.207 176.133 175.900 0.042 0.000 1.083 239 Y CA -0.632 57.381 58.100 -0.146 0.000 1.206 239 Y CB 0.652 39.002 38.460 -0.183 0.000 1.195 239 Y HN 0.854 nan 8.280 nan 0.000 0.497 240 W N 4.868 125.871 121.300 -0.494 0.000 2.780 240 W HA 0.269 4.929 4.660 0.000 0.000 0.272 240 W C 0.927 177.370 176.519 -0.127 0.000 1.116 240 W CA 1.135 58.355 57.345 -0.208 0.000 1.600 240 W CB -0.344 29.007 29.460 -0.181 0.000 1.086 240 W HN 0.811 nan 8.180 nan 0.000 0.584 241 G N 1.546 110.008 108.800 -0.563 0.000 2.452 241 G HA2 0.097 4.057 3.960 0.000 0.000 0.275 241 G HA3 0.097 4.057 3.960 0.000 0.000 0.275 241 G C 0.131 174.571 174.900 -0.767 0.000 1.131 241 G CA 0.115 45.011 45.100 -0.341 0.000 1.031 241 G HN 0.716 nan 8.290 nan 0.000 0.511 242 G N -0.957 107.074 108.800 -1.280 0.000 2.601 242 G HA2 0.771 4.731 3.960 0.000 0.000 0.317 242 G HA3 0.771 4.731 3.960 0.000 0.000 0.317 242 G C -0.394 174.081 174.900 -0.707 0.000 1.246 242 G CA 0.039 44.268 45.100 -1.451 0.000 1.012 242 G HN 0.739 nan 8.290 nan 0.000 0.494 243 E N -0.232 119.676 120.200 -0.487 0.000 2.316 243 E HA 0.388 4.738 4.350 0.000 0.000 0.254 243 E C -1.155 175.342 176.600 -0.171 0.000 0.902 243 E CA -0.521 55.721 56.400 -0.264 0.000 0.801 243 E CB 1.075 30.684 29.700 -0.153 0.000 1.270 243 E HN 0.325 nan 8.360 nan 0.000 0.414 244 I N 4.495 124.973 120.570 -0.153 0.000 2.321 244 I HA 0.417 4.587 4.170 0.000 0.000 0.291 244 I C 0.043 176.104 176.117 -0.093 0.000 0.998 244 I CA -0.636 60.620 61.300 -0.073 0.000 1.227 244 I CB 1.264 39.246 38.000 -0.030 0.000 1.368 244 I HN 0.372 nan 8.210 nan 0.000 0.466 245 R N 4.797 125.250 120.500 -0.079 0.000 2.562 245 R HA 0.427 4.767 4.340 0.000 0.000 0.298 245 R C -0.730 175.530 176.300 -0.066 0.000 0.961 245 R CA -0.754 55.279 56.100 -0.111 0.000 0.881 245 R CB 2.242 32.437 30.300 -0.175 0.000 1.159 245 R HN 0.528 nan 8.270 nan 0.000 0.450 246 E N 2.715 122.874 120.200 -0.069 0.000 2.149 246 E HA 0.067 4.418 4.350 0.000 0.000 0.255 246 E C -1.170 175.407 176.600 -0.038 0.000 0.888 246 E CA -0.777 55.599 56.400 -0.041 0.000 0.742 246 E CB 1.161 30.838 29.700 -0.037 0.000 1.164 246 E HN 0.276 nan 8.360 nan 0.000 0.422 247 Q N 3.693 123.480 119.800 -0.021 0.000 2.323 247 Q HA 0.118 4.459 4.340 0.000 0.000 0.257 247 Q C -0.409 175.595 176.000 0.007 0.000 1.022 247 Q CA 0.556 56.355 55.803 -0.008 0.000 0.919 247 Q CB 0.283 29.022 28.738 0.001 0.000 1.220 247 Q HN 0.745 nan 8.270 nan 0.000 0.427 248 N N 2.496 121.207 118.700 0.018 0.000 2.142 248 N HA 0.195 4.935 4.740 0.000 0.000 0.233 248 N C 0.768 176.329 175.510 0.086 0.000 1.335 248 N CA 0.070 53.145 53.050 0.042 0.000 0.837 248 N CB 0.747 39.247 38.487 0.021 0.000 1.238 248 N HN 0.681 nan 8.380 nan 0.000 0.501 249 G N 1.366 110.210 108.800 0.074 0.000 2.417 249 G HA2 -0.351 3.609 3.960 0.000 0.000 0.233 249 G HA3 -0.351 3.609 3.960 0.000 0.000 0.233 249 G C 0.057 175.019 174.900 0.103 0.000 1.103 249 G CA 0.444 45.589 45.100 0.075 0.000 0.647 249 G HN 0.602 nan 8.290 nan 0.000 0.512 250 H N 1.743 120.817 119.070 0.007 0.000 3.201 250 H HA 0.210 4.766 4.556 0.000 0.000 0.301 250 H C 2.165 177.508 175.328 0.024 0.000 0.948 250 H CA 1.285 57.343 56.048 0.016 0.000 1.369 250 H CB 0.871 30.644 29.762 0.017 0.000 1.293 250 H HN 0.548 nan 8.280 nan 0.000 0.575 251 S N 3.383 119.097 115.700 0.023 0.000 2.419 251 S HA -0.055 4.415 4.470 0.000 0.000 0.233 251 S C 0.741 175.393 174.600 0.086 0.000 1.016 251 S CA 0.552 58.772 58.200 0.033 0.000 0.974 251 S CB 0.142 63.340 63.200 -0.004 0.000 0.786 251 S HN 0.393 nan 8.310 nan 0.000 0.492 252 L N 2.100 123.421 121.223 0.162 0.000 2.309 252 L HA 0.555 4.895 4.340 0.000 0.000 0.282 252 L C -0.878 176.137 176.870 0.242 0.000 1.036 252 L CA -0.873 54.086 54.840 0.198 0.000 0.806 252 L CB 1.848 44.056 42.059 0.248 0.000 1.220 252 L HN 0.026 nan 8.230 nan 0.000 0.429 253 V N 2.473 122.489 119.914 0.171 0.000 2.370 253 V HA 0.309 4.430 4.120 0.000 0.000 0.283 253 V C -0.125 176.058 176.094 0.148 0.000 1.023 253 V CA -0.567 61.815 62.300 0.137 0.000 0.857 253 V CB 1.206 33.058 31.823 0.049 0.000 0.985 253 V HN 0.607 nan 8.190 nan 0.000 0.443 254 H N 3.355 122.406 119.070 -0.032 0.000 2.467 254 H HA 0.739 5.295 4.556 0.000 0.000 0.326 254 H C -0.086 175.087 175.328 -0.259 0.000 1.094 254 H CA -0.310 55.690 56.048 -0.079 0.000 1.253 254 H CB 2.062 31.821 29.762 -0.005 0.000 1.439 254 H HN 0.771 nan 8.280 nan 0.000 0.479 255 A N 2.248 124.880 122.820 -0.313 0.000 2.475 255 A HA 0.748 5.068 4.320 0.000 0.000 0.301 255 A C -1.237 175.992 177.584 -0.592 0.000 1.059 255 A CA -0.524 51.303 52.037 -0.351 0.000 0.710 255 A CB 1.660 20.567 19.000 -0.155 0.000 1.288 255 A HN 0.733 nan 8.150 nan 0.000 0.408 256 A N 1.254 123.738 122.820 -0.559 0.000 2.402 256 A HA 0.643 4.963 4.320 0.000 0.000 0.291 256 A C -1.309 175.957 177.584 -0.530 0.000 1.051 256 A CA -0.361 51.295 52.037 -0.636 0.000 0.716 256 A CB 1.233 19.791 19.000 -0.736 0.000 1.223 256 A HN 1.323 nan 8.150 nan 0.000 0.425 257 V N 3.762 123.243 119.914 -0.722 0.000 2.378 257 V HA 0.655 4.775 4.120 0.000 0.000 0.288 257 V C 0.220 176.107 176.094 -0.346 0.000 1.016 257 V CA -0.279 61.703 62.300 -0.530 0.000 0.840 257 V CB 1.046 32.559 31.823 -0.516 0.000 0.994 257 V HN 1.244 nan 8.190 nan 0.000 0.431 258 V N 2.364 122.196 119.914 -0.137 0.000 3.156 258 V HA 0.925 5.045 4.120 0.000 0.000 0.311 258 V C -0.397 175.702 176.094 0.007 0.000 1.208 258 V CA -0.426 61.921 62.300 0.079 0.000 1.063 258 V CB 2.467 34.359 31.823 0.114 0.000 1.098 258 V HN 0.684 nan 8.190 nan 0.000 0.452 259 T N 0.074 114.684 114.554 0.094 0.000 2.843 259 T HA 0.430 4.780 4.350 0.000 0.000 0.302 259 T C -0.992 173.739 174.700 0.052 0.000 1.232 259 T CA -0.436 61.648 62.100 -0.027 0.000 1.009 259 T CB 1.852 70.589 68.868 -0.218 0.000 1.254 259 T HN 1.102 nan 8.240 nan 0.000 0.504 260 E N 0.463 120.571 120.200 -0.154 0.000 2.480 260 E HA 0.378 4.728 4.350 0.000 0.000 0.258 260 E C 0.648 177.215 176.600 -0.054 0.000 0.984 260 E CA 0.271 56.612 56.400 -0.098 0.000 0.930 260 E CB 0.125 29.622 29.700 -0.339 0.000 0.936 260 E HN 0.702 nan 8.360 nan 0.000 0.466 261 G N 2.922 111.683 108.800 -0.066 0.000 3.227 261 G HA2 0.649 4.609 3.960 0.000 0.000 0.171 261 G HA3 0.649 4.609 3.960 0.000 0.000 0.171 261 G C -0.800 173.996 174.900 -0.173 0.000 1.463 261 G CA -0.028 44.865 45.100 -0.345 0.000 1.016 261 G HN 0.713 nan 8.290 nan 0.000 0.594 262 A N -1.287 121.418 122.820 -0.191 0.000 2.356 262 A HA 0.841 5.161 4.320 0.000 0.000 0.323 262 A C 0.278 177.889 177.584 0.046 0.000 1.119 262 A CA 0.207 52.271 52.037 0.046 0.000 0.790 262 A CB 1.243 20.366 19.000 0.205 0.000 1.273 262 A HN 1.530 nan 8.150 nan 0.000 0.452 263 A N 0.524 123.394 122.820 0.082 0.000 2.249 263 A HA 0.619 4.939 4.320 0.000 0.000 0.281 263 A C 0.313 177.940 177.584 0.071 0.000 1.127 263 A CA -0.271 51.821 52.037 0.092 0.000 0.833 263 A CB -0.109 18.953 19.000 0.103 0.000 1.140 263 A HN 1.111 nan 8.150 nan 0.000 0.502 264 V N -0.392 119.568 119.914 0.076 0.000 3.083 264 V HA 0.487 4.607 4.120 0.000 0.000 0.306 264 V C 1.714 177.841 176.094 0.055 0.000 1.077 264 V CA 1.019 63.354 62.300 0.059 0.000 1.073 264 V CB 0.681 32.547 31.823 0.071 0.000 1.081 264 V HN 1.919 nan 8.190 nan 0.000 0.474 265 G N 2.493 111.317 108.800 0.039 0.000 2.205 265 G HA2 -0.290 3.670 3.960 0.000 0.000 0.269 265 G HA3 -0.290 3.670 3.960 0.000 0.000 0.269 265 G C 0.525 175.443 174.900 0.030 0.000 0.977 265 G CA 0.659 45.776 45.100 0.030 0.000 0.652 265 G HN 1.022 nan 8.290 nan 0.000 0.539 266 S N -0.261 115.464 115.700 0.041 0.000 2.565 266 S HA 0.709 5.179 4.470 0.000 0.000 0.274 266 S C 1.698 176.319 174.600 0.035 0.000 1.309 266 S CA 0.534 58.760 58.200 0.044 0.000 1.043 266 S CB 1.319 64.559 63.200 0.066 0.000 0.939 266 S HN 1.457 nan 8.310 nan 0.000 0.504 267 A N 3.256 126.091 122.820 0.024 0.000 1.898 267 A HA -0.025 4.295 4.320 0.000 0.000 0.216 267 A C 1.906 179.497 177.584 0.012 0.000 1.181 267 A CA 1.578 53.620 52.037 0.009 0.000 0.620 267 A CB -0.892 18.108 19.000 -0.001 0.000 0.819 267 A HN 0.979 nan 8.150 nan 0.000 0.442 268 E N 0.020 120.238 120.200 0.030 0.000 2.401 268 E HA -0.064 4.286 4.350 0.000 0.000 0.199 268 E C 1.875 178.543 176.600 0.112 0.000 1.023 268 E CA 0.639 57.060 56.400 0.036 0.000 0.859 268 E CB -0.222 29.525 29.700 0.078 0.000 0.780 268 E HN 0.579 nan 8.360 nan 0.000 0.523 269 A N 1.980 124.868 122.820 0.114 0.000 1.834 269 A HA -0.265 4.055 4.320 0.000 0.000 0.216 269 A C 1.904 179.560 177.584 0.120 0.000 1.203 269 A CA 1.730 53.851 52.037 0.140 0.000 0.621 269 A CB -0.848 18.197 19.000 0.076 0.000 0.841 269 A HN 0.354 nan 8.150 nan 0.000 0.446 270 N N 0.551 119.282 118.700 0.052 0.000 2.182 270 N HA -0.260 4.480 4.740 0.000 0.000 0.192 270 N C 1.862 177.379 175.510 0.013 0.000 1.007 270 N CA 1.665 54.732 53.050 0.028 0.000 0.873 270 N CB -0.527 37.956 38.487 -0.007 0.000 0.998 270 N HN 0.552 nan 8.380 nan 0.000 0.436 271 A N 0.959 123.756 122.820 -0.039 0.000 1.865 271 A HA -0.113 4.208 4.320 0.000 0.000 0.217 271 A C 2.123 179.601 177.584 -0.176 0.000 1.191 271 A CA 1.148 53.095 52.037 -0.150 0.000 0.623 271 A CB -1.015 17.818 19.000 -0.278 0.000 0.826 271 A HN 0.212 nan 8.150 nan 0.000 0.444 272 F N 0.718 120.591 119.950 -0.129 0.000 2.102 272 F HA -0.180 4.347 4.527 0.000 0.000 0.298 272 F C 2.915 178.707 175.800 -0.013 0.000 1.105 272 F CA 1.583 59.450 58.000 -0.222 0.000 1.239 272 F CB -0.313 38.538 39.000 -0.248 0.000 0.991 272 F HN 0.154 nan 8.300 nan 0.000 0.474 273 S N 0.009 115.850 115.700 0.236 0.000 2.372 273 S HA -0.210 4.260 4.470 0.000 0.000 0.227 273 S C 2.168 176.887 174.600 0.198 0.000 1.044 273 S CA 1.537 59.850 58.200 0.190 0.000 1.050 273 S CB -0.723 62.563 63.200 0.144 0.000 0.901 273 S HN 0.143 nan 8.310 nan 0.000 0.447 274 V N 1.640 121.644 119.914 0.151 0.000 2.358 274 V HA -0.091 4.029 4.120 0.000 0.000 0.246 274 V C 2.179 178.355 176.094 0.136 0.000 1.047 274 V CA 1.452 63.839 62.300 0.146 0.000 1.035 274 V CB -0.641 31.218 31.823 0.059 0.000 0.658 274 V HN 0.407 nan 8.190 nan 0.000 0.452 275 L N 0.038 121.314 121.223 0.088 0.000 2.265 275 L HA -0.164 4.176 4.340 0.000 0.000 0.215 275 L C 2.292 179.315 176.870 0.254 0.000 1.117 275 L CA 1.915 56.818 54.840 0.104 0.000 0.782 275 L CB -0.770 41.270 42.059 -0.032 0.000 0.914 275 L HN 0.406 nan 8.230 nan 0.000 0.441 276 Q N -1.237 118.741 119.800 0.297 0.000 1.967 276 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 276 Q C 2.185 178.220 176.000 0.059 0.000 0.985 276 Q CA 1.863 57.796 55.803 0.217 0.000 0.839 276 Q CB -0.261 28.526 28.738 0.081 0.000 0.906 276 Q HN 0.624 nan 8.270 nan 0.000 0.423 277 H N -0.532 118.616 119.070 0.129 0.000 2.387 277 H HA -0.115 4.441 4.556 0.000 0.000 0.299 277 H C 2.272 177.647 175.328 0.079 0.000 1.099 277 H CA 1.550 57.651 56.048 0.088 0.000 1.315 277 H CB -0.136 29.666 29.762 0.066 0.000 1.380 277 H HN 0.166 nan 8.280 nan 0.000 0.513 278 V N 1.151 121.178 119.914 0.189 0.000 2.287 278 V HA -0.239 3.881 4.120 0.000 0.000 0.248 278 V C 2.751 178.911 176.094 0.110 0.000 1.053 278 V CA 1.501 63.875 62.300 0.124 0.000 1.027 278 V CB -0.564 31.315 31.823 0.094 0.000 0.646 278 V HN 0.242 nan 8.190 nan 0.000 0.447 279 L N -0.268 121.028 121.223 0.122 0.000 2.313 279 L HA 0.287 4.627 4.340 0.000 0.000 0.214 279 L C 1.044 177.978 176.870 0.106 0.000 1.119 279 L CA 0.949 55.851 54.840 0.104 0.000 0.809 279 L CB -0.401 41.729 42.059 0.118 0.000 0.933 279 L HN 0.570 nan 8.230 nan 0.000 0.449 280 G N -0.136 108.729 108.800 0.109 0.000 3.367 280 G HA2 0.175 4.135 3.960 0.000 0.000 0.686 280 G HA3 0.175 4.135 3.960 0.000 0.000 0.686 280 G C -0.612 174.333 174.900 0.075 0.000 1.146 280 G CA -0.534 44.634 45.100 0.113 0.000 0.913 280 G HN 0.285 nan 8.290 nan 0.000 0.554 281 A N 1.623 124.470 122.820 0.045 0.000 3.030 281 A HA 1.033 5.353 4.320 0.000 0.000 0.335 281 A C 1.021 178.626 177.584 0.036 0.000 1.089 281 A CA 0.887 52.916 52.037 -0.013 0.000 0.807 281 A CB 0.401 19.285 19.000 -0.192 0.000 1.099 281 A HN 2.920 nan 8.150 nan 0.000 0.474 282 G N 2.371 111.210 108.800 0.065 0.000 2.895 282 G HA2 0.030 3.990 3.960 0.000 0.000 0.686 282 G HA3 0.030 3.990 3.960 0.000 0.000 0.686 282 G C -2.330 172.605 174.900 0.058 0.000 1.108 282 G CA -0.472 44.663 45.100 0.059 0.000 0.761 282 G HN 0.716 nan 8.290 nan 0.000 0.611 283 P HA 0.383 nan 4.420 nan 0.000 0.271 283 P C 0.872 178.172 177.300 -0.001 0.000 1.218 283 P CA -0.453 62.644 63.100 -0.005 0.000 0.780 283 P CB 0.946 32.633 31.700 -0.022 0.000 0.901 284 L N 0.883 122.097 121.223 -0.015 0.000 2.701 284 L HA 0.354 4.695 4.340 0.000 0.000 0.238 284 L C 0.815 177.674 176.870 -0.019 0.000 1.106 284 L CA 0.157 54.992 54.840 -0.008 0.000 0.898 284 L CB 0.142 42.199 42.059 -0.003 0.000 1.188 284 L HN 0.275 nan 8.230 nan 0.000 0.508 285 I N 0.942 121.491 120.570 -0.035 0.000 2.410 285 I HA 0.183 4.353 4.170 0.000 0.000 0.286 285 I C 0.187 176.281 176.117 -0.038 0.000 1.009 285 I CA -0.588 60.690 61.300 -0.036 0.000 1.111 285 I CB 2.036 40.009 38.000 -0.046 0.000 1.262 285 I HN -0.022 nan 8.210 nan 0.000 0.443 286 K N 6.645 127.029 120.400 -0.026 0.000 2.504 286 K HA 0.005 4.326 4.320 0.000 0.000 0.278 286 K C 0.634 177.218 176.600 -0.027 0.000 1.025 286 K CA 0.527 56.801 56.287 -0.022 0.000 1.093 286 K CB 0.255 32.746 32.500 -0.015 0.000 0.873 286 K HN 0.602 nan 8.250 nan 0.000 0.483 287 R N 0.653 121.137 120.500 -0.027 0.000 4.024 287 R HA -0.203 4.137 4.340 0.000 0.000 0.391 287 R C 0.511 176.785 176.300 -0.043 0.000 1.157 287 R CA 1.006 57.089 56.100 -0.028 0.000 1.215 287 R CB -1.949 28.340 30.300 -0.019 0.000 1.738 287 R HN 0.852 nan 8.270 nan 0.000 0.566 288 G N 0.150 108.914 108.800 -0.059 0.000 2.507 288 G HA2 0.363 4.324 3.960 0.000 0.000 0.271 288 G HA3 0.363 4.324 3.960 0.000 0.000 0.271 288 G C -0.202 174.609 174.900 -0.149 0.000 1.189 288 G CA 0.037 45.087 45.100 -0.082 0.000 0.859 288 G HN 0.084 nan 8.290 nan 0.000 0.542 289 S N -0.672 114.926 115.700 -0.169 0.000 2.617 289 S HA 0.456 4.926 4.470 0.000 0.000 0.269 289 S C 0.437 174.813 174.600 -0.373 0.000 1.292 289 S CA -0.460 57.557 58.200 -0.305 0.000 1.010 289 S CB 0.733 63.828 63.200 -0.176 0.000 0.944 289 S HN 0.453 nan 8.310 nan 0.000 0.536 290 S N 2.815 118.126 115.700 -0.649 0.000 2.488 290 S HA 0.267 4.737 4.470 0.000 0.000 0.310 290 S C 1.004 175.463 174.600 -0.234 0.000 1.093 290 S CA -0.828 57.122 58.200 -0.417 0.000 1.129 290 S CB 1.040 63.961 63.200 -0.465 0.000 0.989 290 S HN 0.580 nan 8.310 nan 0.000 0.479 291 V N 2.643 122.483 119.914 -0.122 0.000 2.407 291 V HA -0.086 4.034 4.120 0.000 0.000 0.245 291 V C 2.276 178.362 176.094 -0.013 0.000 1.041 291 V CA 1.432 63.703 62.300 -0.048 0.000 1.040 291 V CB -1.074 30.727 31.823 -0.036 0.000 0.671 291 V HN 0.696 nan 8.190 nan 0.000 0.455 292 T N -0.087 114.458 114.554 -0.015 0.000 3.077 292 T HA -0.091 4.259 4.350 0.000 0.000 0.269 292 T C 1.076 175.800 174.700 0.040 0.000 1.146 292 T CA 1.215 63.323 62.100 0.012 0.000 1.091 292 T CB -0.205 68.671 68.868 0.012 0.000 0.892 292 T HN 0.384 nan 8.240 nan 0.000 0.533 293 S N 0.924 116.648 115.700 0.041 0.000 2.404 293 S HA 0.234 4.704 4.470 0.000 0.000 0.309 293 S C 1.281 175.949 174.600 0.114 0.000 1.076 293 S CA -0.819 57.438 58.200 0.096 0.000 1.095 293 S CB 0.347 63.630 63.200 0.138 0.000 0.972 293 S HN 0.230 nan 8.310 nan 0.000 0.484 294 K N 3.197 123.651 120.400 0.090 0.000 2.026 294 K HA -0.108 4.212 4.320 0.000 0.000 0.208 294 K C 1.774 178.419 176.600 0.076 0.000 1.048 294 K CA 0.999 57.328 56.287 0.070 0.000 0.929 294 K CB -0.347 32.183 32.500 0.049 0.000 0.713 294 K HN 0.539 nan 8.250 nan 0.000 0.439 295 L N 0.702 121.972 121.223 0.077 0.000 1.989 295 L HA -0.215 4.125 4.340 0.000 0.000 0.211 295 L C 2.300 179.233 176.870 0.105 0.000 1.071 295 L CA 1.695 56.560 54.840 0.041 0.000 0.749 295 L CB -0.840 41.237 42.059 0.031 0.000 0.890 295 L HN 0.129 nan 8.230 nan 0.000 0.431 296 Y N 0.090 120.434 120.300 0.073 0.000 2.070 296 Y HA -0.307 4.243 4.550 0.000 0.000 0.280 296 Y C 2.702 178.692 175.900 0.151 0.000 1.148 296 Y CA 2.159 60.350 58.100 0.153 0.000 1.125 296 Y CB -0.463 38.059 38.460 0.104 0.000 0.975 296 Y HN 0.306 nan 8.280 nan 0.000 0.492 297 Q N -0.176 119.853 119.800 0.381 0.000 2.152 297 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 297 Q C 2.509 178.583 176.000 0.125 0.000 0.985 297 Q CA 1.474 57.418 55.803 0.235 0.000 0.863 297 Q CB -1.227 27.586 28.738 0.125 0.000 0.904 297 Q HN 0.663 nan 8.270 nan 0.000 0.422 298 G N 0.207 109.047 108.800 0.066 0.000 2.453 298 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 298 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 298 G C 1.620 176.470 174.900 -0.082 0.000 1.201 298 G CA 1.220 46.311 45.100 -0.016 0.000 0.784 298 G HN 0.299 nan 8.290 nan 0.000 0.545 299 V N 1.829 121.660 119.914 -0.138 0.000 2.392 299 V HA -0.159 3.961 4.120 0.000 0.000 0.249 299 V C 3.347 179.166 176.094 -0.459 0.000 1.059 299 V CA 1.962 64.046 62.300 -0.361 0.000 1.051 299 V CB -1.076 30.436 31.823 -0.517 0.000 0.658 299 V HN 0.502 nan 8.190 nan 0.000 0.455 300 A N 0.292 123.018 122.820 -0.156 0.000 1.892 300 A HA -0.291 4.029 4.320 0.000 0.000 0.218 300 A C 2.273 179.829 177.584 -0.046 0.000 1.188 300 A CA 2.263 54.328 52.037 0.046 0.000 0.631 300 A CB -0.501 18.707 19.000 0.347 0.000 0.822 300 A HN 0.587 nan 8.150 nan 0.000 0.447 301 K N -0.456 119.921 120.400 -0.039 0.000 2.283 301 K HA 0.046 4.366 4.320 0.000 0.000 0.202 301 K C 2.125 178.669 176.600 -0.095 0.000 1.048 301 K CA 0.832 57.092 56.287 -0.045 0.000 0.948 301 K CB -0.222 32.261 32.500 -0.027 0.000 0.742 301 K HN 0.486 nan 8.250 nan 0.000 0.458 302 A N 0.987 123.710 122.820 -0.161 0.000 1.850 302 A HA -0.030 4.290 4.320 0.000 0.000 0.212 302 A C 1.597 179.053 177.584 -0.213 0.000 1.208 302 A CA 1.101 53.031 52.037 -0.179 0.000 0.609 302 A CB -0.232 18.642 19.000 -0.209 0.000 0.860 302 A HN 0.244 nan 8.150 nan 0.000 0.448 303 T N -2.364 111.997 114.554 -0.321 0.000 2.897 303 T HA 0.458 4.808 4.350 0.000 0.000 0.278 303 T C 0.844 175.394 174.700 -0.250 0.000 0.981 303 T CA 0.449 62.340 62.100 -0.349 0.000 0.973 303 T CB 1.314 69.912 68.868 -0.450 0.000 1.092 303 T HN 0.198 nan 8.240 nan 0.000 0.543 304 T N 1.056 115.454 114.554 -0.260 0.000 2.964 304 T HA 0.227 4.577 4.350 0.000 0.000 0.249 304 T C 0.438 175.112 174.700 -0.042 0.000 1.000 304 T CA -0.220 61.808 62.100 -0.120 0.000 0.992 304 T CB 0.325 69.123 68.868 -0.118 0.000 1.087 304 T HN 0.433 nan 8.240 nan 0.000 0.489 305 Q N 1.569 121.317 119.800 -0.087 0.000 2.249 305 Q HA 0.390 4.730 4.340 0.000 0.000 0.226 305 Q C -2.578 173.538 176.000 0.193 0.000 0.983 305 Q CA -2.359 53.479 55.803 0.058 0.000 0.930 305 Q CB -0.254 28.555 28.738 0.117 0.000 1.193 305 Q HN 0.116 nan 8.270 nan 0.000 0.508 306 P HA 0.082 nan 4.420 nan 0.000 0.267 306 P C -0.895 176.542 177.300 0.228 0.000 1.200 306 P CA 0.353 63.539 63.100 0.144 0.000 0.772 306 P CB 0.289 32.028 31.700 0.064 0.000 0.855 307 F N -0.909 119.019 119.950 -0.037 0.000 3.332 307 F HA 0.727 5.254 4.527 0.000 0.000 0.327 307 F C -2.101 173.616 175.800 -0.138 0.000 1.128 307 F CA -0.970 56.983 58.000 -0.079 0.000 0.854 307 F CB 1.077 40.013 39.000 -0.108 0.000 1.500 307 F HN 0.202 nan 8.300 nan 0.000 0.485 308 D N 0.371 120.635 120.400 -0.228 0.000 2.706 308 D HA 0.697 5.337 4.640 0.000 0.000 0.225 308 D C -1.831 174.464 176.300 -0.009 0.000 1.241 308 D CA 0.085 53.868 54.000 -0.360 0.000 0.784 308 D CB 2.342 43.017 40.800 -0.208 0.000 1.521 308 D HN 1.188 nan 8.370 nan 0.000 0.461 309 A N 1.338 124.116 122.820 -0.069 0.000 2.517 309 A HA 0.776 5.096 4.320 0.000 0.000 0.297 309 A C -1.126 176.514 177.584 0.093 0.000 1.050 309 A CA -0.480 51.602 52.037 0.075 0.000 0.694 309 A CB 1.701 20.741 19.000 0.067 0.000 1.277 309 A HN 0.369 nan 8.150 nan 0.000 0.400 310 S N -0.391 115.401 115.700 0.153 0.000 2.638 310 S HA 0.807 5.277 4.470 0.000 0.000 0.274 310 S C -0.353 174.333 174.600 0.144 0.000 1.157 310 S CA -0.035 58.244 58.200 0.132 0.000 0.826 310 S CB 1.859 65.112 63.200 0.090 0.000 1.139 310 S HN 1.857 nan 8.310 nan 0.000 0.474 311 A N 1.344 124.204 122.820 0.066 0.000 2.302 311 A HA 0.652 4.973 4.320 0.000 0.000 0.295 311 A C -0.852 176.696 177.584 -0.061 0.000 1.235 311 A CA -0.196 51.822 52.037 -0.032 0.000 0.876 311 A CB -0.446 18.531 19.000 -0.040 0.000 1.133 311 A HN 0.615 nan 8.150 nan 0.000 0.533 312 F N 3.353 123.137 119.950 -0.277 0.000 2.404 312 F HA 0.571 5.098 4.527 0.000 0.000 0.345 312 F C -0.022 175.567 175.800 -0.352 0.000 1.110 312 F CA -0.555 57.314 58.000 -0.219 0.000 1.130 312 F CB 1.103 40.031 39.000 -0.119 0.000 1.129 312 F HN 0.608 nan 8.300 nan 0.000 0.500 313 N N 4.880 123.054 118.700 -0.877 0.000 2.542 313 N HA 0.495 5.235 4.740 0.000 0.000 0.288 313 N C -2.327 172.816 175.510 -0.612 0.000 1.115 313 N CA -0.459 52.254 53.050 -0.561 0.000 0.924 313 N CB 1.615 40.040 38.487 -0.103 0.000 1.526 313 N HN 0.315 nan 8.380 nan 0.000 0.515 314 V N 2.777 122.351 119.914 -0.568 0.000 2.540 314 V HA 0.592 4.712 4.120 0.000 0.000 0.302 314 V C -0.765 175.077 176.094 -0.421 0.000 1.035 314 V CA -0.956 61.037 62.300 -0.511 0.000 0.873 314 V CB 1.793 33.294 31.823 -0.537 0.000 0.992 314 V HN 0.645 nan 8.190 nan 0.000 0.428 315 N N 3.606 122.065 118.700 -0.401 0.000 2.443 315 N HA 0.540 5.280 4.740 0.000 0.000 0.269 315 N C -1.127 174.232 175.510 -0.252 0.000 0.985 315 N CA -0.286 52.622 53.050 -0.237 0.000 0.921 315 N CB 1.721 40.153 38.487 -0.091 0.000 1.195 315 N HN 0.640 nan 8.380 nan 0.000 0.492 316 Y N -0.214 120.130 120.300 0.074 0.000 2.596 316 Y HA 0.150 4.700 4.550 0.000 0.000 0.326 316 Y C 2.080 178.027 175.900 0.077 0.000 1.167 316 Y CA -0.867 57.282 58.100 0.080 0.000 1.246 316 Y CB 1.061 39.574 38.460 0.087 0.000 1.347 316 Y HN 0.490 nan 8.280 nan 0.000 0.515 317 S N 0.075 115.945 115.700 0.285 0.000 2.359 317 S HA -0.236 4.235 4.470 0.000 0.000 0.222 317 S C 0.720 175.408 174.600 0.147 0.000 1.038 317 S CA 1.976 60.279 58.200 0.172 0.000 1.051 317 S CB -0.455 62.826 63.200 0.136 0.000 0.944 317 S HN 0.815 nan 8.310 nan 0.000 0.433 318 D N 0.080 120.571 120.400 0.152 0.000 2.772 318 D HA 0.571 5.211 4.640 0.000 0.000 0.272 318 D C 0.057 176.467 176.300 0.184 0.000 1.314 318 D CA -0.104 53.978 54.000 0.136 0.000 0.835 318 D CB 0.244 41.103 40.800 0.098 0.000 1.080 318 D HN 0.359 nan 8.370 nan 0.000 0.482 319 S N -1.916 113.925 115.700 0.235 0.000 2.653 319 S HA 0.620 5.090 4.470 0.000 0.000 0.264 319 S C -1.387 173.396 174.600 0.305 0.000 1.070 319 S CA -0.259 58.109 58.200 0.280 0.000 0.885 319 S CB 0.720 64.162 63.200 0.404 0.000 1.157 319 S HN 0.799 nan 8.310 nan 0.000 0.479 320 G N 0.041 109.017 108.800 0.294 0.000 2.506 320 G HA2 0.578 4.538 3.960 0.000 0.000 0.292 320 G HA3 0.578 4.538 3.960 0.000 0.000 0.292 320 G C -2.424 172.577 174.900 0.169 0.000 1.425 320 G CA -0.568 44.631 45.100 0.164 0.000 0.788 320 G HN 0.854 nan 8.290 nan 0.000 0.490 321 L N -0.222 121.047 121.223 0.077 0.000 2.401 321 L HA 0.780 5.120 4.340 0.000 0.000 0.266 321 L C -1.438 175.483 176.870 0.085 0.000 0.991 321 L CA -0.805 54.124 54.840 0.149 0.000 0.818 321 L CB 2.598 44.830 42.059 0.288 0.000 1.321 321 L HN 0.570 nan 8.230 nan 0.000 0.413 322 F N 0.950 120.902 119.950 0.002 0.000 2.581 322 F HA 0.842 5.369 4.527 0.000 0.000 0.311 322 F C 0.013 175.997 175.800 0.307 0.000 1.113 322 F CA 0.082 58.089 58.000 0.013 0.000 0.935 322 F CB 2.192 41.008 39.000 -0.307 0.000 1.232 322 F HN 0.532 nan 8.300 nan 0.000 0.445 323 G N 3.239 111.768 108.800 -0.451 0.000 2.392 323 G HA2 0.381 4.341 3.960 0.000 0.000 0.260 323 G HA3 0.381 4.341 3.960 0.000 0.000 0.260 323 G C -2.004 172.726 174.900 -0.284 0.000 1.226 323 G CA -0.192 44.810 45.100 -0.163 0.000 0.913 323 G HN 0.939 nan 8.290 nan 0.000 0.483 324 F N -1.289 118.610 119.950 -0.085 0.000 2.611 324 F HA 0.890 5.417 4.527 0.000 0.000 0.324 324 F C -1.113 174.706 175.800 0.032 0.000 1.061 324 F CA -1.951 56.023 58.000 -0.043 0.000 0.954 324 F CB 1.886 40.838 39.000 -0.080 0.000 1.301 324 F HN 0.627 nan 8.300 nan 0.000 0.482 325 Y N 0.863 121.254 120.300 0.151 0.000 2.391 325 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 325 Y C -0.916 175.050 175.900 0.110 0.000 0.965 325 Y CA -0.618 57.499 58.100 0.029 0.000 1.067 325 Y CB 2.033 40.477 38.460 -0.028 0.000 1.199 325 Y HN 0.971 nan 8.280 nan 0.000 0.450 326 T N 5.325 120.007 114.554 0.214 0.000 2.937 326 T HA 0.562 4.912 4.350 0.000 0.000 0.297 326 T C -1.003 173.731 174.700 0.058 0.000 0.991 326 T CA -0.633 61.582 62.100 0.191 0.000 0.990 326 T CB 0.462 69.421 68.868 0.153 0.000 0.991 326 T HN 0.515 nan 8.240 nan 0.000 0.440 327 I N 3.824 124.409 120.570 0.024 0.000 2.353 327 I HA 0.642 4.812 4.170 0.000 0.000 0.293 327 I C 0.395 176.525 176.117 0.022 0.000 0.992 327 I CA -0.452 60.758 61.300 -0.149 0.000 1.268 327 I CB 1.456 39.276 38.000 -0.299 0.000 1.387 327 I HN 0.986 nan 8.210 nan 0.000 0.478 328 S N 3.948 119.676 115.700 0.046 0.000 2.567 328 S HA 0.343 4.813 4.470 0.000 0.000 0.270 328 S C -1.110 173.556 174.600 0.109 0.000 1.152 328 S CA -1.197 57.074 58.200 0.118 0.000 0.835 328 S CB 1.358 64.626 63.200 0.113 0.000 1.115 328 S HN 0.591 nan 8.310 nan 0.000 0.459 329 Q N 0.943 120.826 119.800 0.139 0.000 2.361 329 Q HA 0.369 4.709 4.340 0.000 0.000 0.276 329 Q C 1.697 177.710 176.000 0.023 0.000 1.022 329 Q CA 0.240 56.097 55.803 0.091 0.000 0.898 329 Q CB 0.618 29.429 28.738 0.122 0.000 1.246 329 Q HN 0.911 nan 8.270 nan 0.000 0.410 330 A N 3.120 125.937 122.820 -0.004 0.000 1.870 330 A HA -0.326 3.994 4.320 0.000 0.000 0.219 330 A C 2.076 179.606 177.584 -0.090 0.000 1.224 330 A CA 2.422 54.441 52.037 -0.029 0.000 0.650 330 A CB -1.281 17.704 19.000 -0.024 0.000 0.836 330 A HN 0.918 nan 8.150 nan 0.000 0.454 331 A N -2.228 120.472 122.820 -0.200 0.000 2.186 331 A HA -0.150 4.170 4.320 0.000 0.000 0.219 331 A C 1.629 179.023 177.584 -0.318 0.000 1.159 331 A CA 1.660 53.524 52.037 -0.289 0.000 0.680 331 A CB -0.701 18.064 19.000 -0.392 0.000 0.787 331 A HN 0.716 nan 8.150 nan 0.000 0.467 332 H N -1.817 117.251 119.070 -0.004 0.000 2.672 332 H HA 0.428 4.984 4.556 0.000 0.000 0.277 332 H C 2.030 177.336 175.328 -0.037 0.000 1.074 332 H CA 0.363 56.396 56.048 -0.025 0.000 1.173 332 H CB -0.236 29.508 29.762 -0.031 0.000 1.558 332 H HN 0.493 nan 8.280 nan 0.000 0.539 333 A N 0.951 123.801 122.820 0.051 0.000 1.933 333 A HA -0.079 4.241 4.320 0.000 0.000 0.218 333 A C 2.641 180.233 177.584 0.012 0.000 1.175 333 A CA 1.536 53.587 52.037 0.024 0.000 0.628 333 A CB -0.941 18.062 19.000 0.005 0.000 0.814 333 A HN 0.428 nan 8.150 nan 0.000 0.444 334 G N 0.721 109.531 108.800 0.017 0.000 2.552 334 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 334 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 334 G C 1.381 176.281 174.900 -0.000 0.000 1.240 334 G CA 1.183 46.292 45.100 0.015 0.000 0.796 334 G HN 0.764 nan 8.290 nan 0.000 0.568 335 E N 0.181 120.381 120.200 0.001 0.000 2.085 335 E HA -0.134 4.216 4.350 0.000 0.000 0.194 335 E C 2.469 179.008 176.600 -0.101 0.000 0.994 335 E CA 1.429 57.804 56.400 -0.042 0.000 0.801 335 E CB -0.559 29.117 29.700 -0.040 0.000 0.743 335 E HN 0.300 nan 8.360 nan 0.000 0.453 336 V N 1.600 121.449 119.914 -0.108 0.000 2.358 336 V HA -0.221 3.899 4.120 0.000 0.000 0.246 336 V C 2.365 178.367 176.094 -0.154 0.000 1.047 336 V CA 1.592 63.780 62.300 -0.186 0.000 1.035 336 V CB -0.439 31.286 31.823 -0.163 0.000 0.658 336 V HN 0.286 nan 8.190 nan 0.000 0.452 337 I N -0.822 119.707 120.570 -0.069 0.000 2.286 337 I HA -0.131 4.039 4.170 0.000 0.000 0.245 337 I C 2.783 178.843 176.117 -0.094 0.000 1.104 337 I CA 0.947 62.229 61.300 -0.030 0.000 1.397 337 I CB -0.472 37.581 38.000 0.088 0.000 1.072 337 I HN 0.207 nan 8.210 nan 0.000 0.417 338 R N 1.346 121.810 120.500 -0.059 0.000 2.097 338 R HA -0.176 4.164 4.340 0.000 0.000 0.236 338 R C 2.421 178.649 176.300 -0.119 0.000 1.135 338 R CA 1.782 57.851 56.100 -0.053 0.000 0.934 338 R CB -1.170 29.109 30.300 -0.035 0.000 0.846 338 R HN 0.375 nan 8.270 nan 0.000 0.431 339 A N 1.556 124.285 122.820 -0.152 0.000 1.892 339 A HA -0.183 4.137 4.320 0.000 0.000 0.218 339 A C 2.476 179.909 177.584 -0.252 0.000 1.188 339 A CA 2.333 54.262 52.037 -0.180 0.000 0.631 339 A CB -0.753 18.123 19.000 -0.208 0.000 0.822 339 A HN 0.433 nan 8.150 nan 0.000 0.447 340 A N -1.377 121.210 122.820 -0.389 0.000 1.972 340 A HA -0.116 4.204 4.320 0.000 0.000 0.219 340 A C 2.222 179.388 177.584 -0.697 0.000 1.169 340 A CA 1.921 53.554 52.037 -0.672 0.000 0.635 340 A CB -0.440 17.862 19.000 -1.164 0.000 0.810 340 A HN 0.478 nan 8.150 nan 0.000 0.446 341 M N -0.117 119.211 119.600 -0.454 0.000 2.073 341 M HA -0.101 4.379 4.480 0.000 0.000 0.259 341 M C 1.795 178.055 176.300 -0.066 0.000 1.079 341 M CA 1.323 56.540 55.300 -0.138 0.000 1.131 341 M CB -1.466 31.162 32.600 0.047 0.000 1.316 341 M HN 0.413 nan 8.290 nan 0.000 0.415 342 N N 0.579 119.239 118.700 -0.065 0.000 2.132 342 N HA -0.207 4.533 4.740 0.000 0.000 0.191 342 N C 1.583 177.067 175.510 -0.043 0.000 1.015 342 N CA 1.175 54.204 53.050 -0.035 0.000 0.864 342 N CB -0.485 37.976 38.487 -0.044 0.000 1.006 342 N HN 0.410 nan 8.380 nan 0.000 0.430 343 Q N 0.111 119.857 119.800 -0.089 0.000 2.369 343 Q HA 0.090 4.430 4.340 0.000 0.000 0.206 343 Q C 2.068 178.037 176.000 -0.052 0.000 0.963 343 Q CA 0.310 56.070 55.803 -0.072 0.000 0.894 343 Q CB 0.087 28.765 28.738 -0.100 0.000 0.965 343 Q HN 0.474 nan 8.270 nan 0.000 0.475 344 L N -0.448 120.741 121.223 -0.057 0.000 2.253 344 L HA -0.048 4.293 4.340 0.000 0.000 0.205 344 L C 2.151 179.051 176.870 0.050 0.000 1.078 344 L CA 0.568 55.393 54.840 -0.024 0.000 0.805 344 L CB 0.020 42.019 42.059 -0.100 0.000 0.963 344 L HN 0.065 nan 8.230 nan 0.000 0.459 345 K N 0.227 120.668 120.400 0.067 0.000 2.025 345 K HA -0.090 4.230 4.320 0.000 0.000 0.207 345 K C 2.124 178.751 176.600 0.046 0.000 1.049 345 K CA 1.306 57.641 56.287 0.080 0.000 0.933 345 K CB -0.258 32.287 32.500 0.075 0.000 0.714 345 K HN 0.216 nan 8.250 nan 0.000 0.438 346 A N 1.419 124.253 122.820 0.024 0.000 2.032 346 A HA -0.155 4.165 4.320 0.000 0.000 0.221 346 A C 2.235 179.829 177.584 0.015 0.000 1.165 346 A CA 1.958 54.004 52.037 0.014 0.000 0.645 346 A CB -0.530 18.471 19.000 0.002 0.000 0.807 346 A HN 0.369 nan 8.150 nan 0.000 0.453 347 A N -0.952 121.880 122.820 0.020 0.000 2.030 347 A HA 0.470 4.790 4.320 0.000 0.000 0.215 347 A C 2.249 179.845 177.584 0.019 0.000 1.164 347 A CA 1.197 53.246 52.037 0.019 0.000 0.697 347 A CB -0.529 18.485 19.000 0.024 0.000 0.827 347 A HN 0.940 nan 8.150 nan 0.000 0.457 348 A N -0.519 122.322 122.820 0.036 0.000 2.119 348 A HA 0.019 4.339 4.320 0.000 0.000 0.216 348 A C 1.491 179.089 177.584 0.023 0.000 1.152 348 A CA 0.693 52.751 52.037 0.036 0.000 0.708 348 A CB -0.251 18.794 19.000 0.075 0.000 0.805 348 A HN 0.586 nan 8.150 nan 0.000 0.460 349 Q N -0.746 119.067 119.800 0.021 0.000 2.286 349 Q HA 0.365 4.705 4.340 0.000 0.000 0.281 349 Q C 0.723 176.726 176.000 0.006 0.000 0.897 349 Q CA 0.095 55.906 55.803 0.014 0.000 1.023 349 Q CB 0.058 28.806 28.738 0.017 0.000 1.151 349 Q HN 0.693 nan 8.270 nan 0.000 0.445 350 G N 0.494 109.295 108.800 0.002 0.000 2.153 350 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 350 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 350 G C 0.510 175.410 174.900 -0.000 0.000 0.994 350 G CA -0.023 45.075 45.100 -0.003 0.000 0.698 350 G HN 0.570 nan 8.290 nan 0.000 0.521 351 G N -0.561 108.241 108.800 0.004 0.000 3.452 351 G HA2 0.468 4.428 3.960 0.000 0.000 0.258 351 G HA3 0.468 4.428 3.960 0.000 0.000 0.258 351 G C 0.063 174.966 174.900 0.006 0.000 1.305 351 G CA 0.489 45.592 45.100 0.005 0.000 1.514 351 G HN 1.009 nan 8.290 nan 0.000 0.593 352 V N 0.757 120.672 119.914 0.002 0.000 2.380 352 V HA 0.254 4.374 4.120 0.000 0.000 0.286 352 V C 0.437 176.531 176.094 0.000 0.000 1.015 352 V CA -0.747 61.554 62.300 0.003 0.000 0.834 352 V CB 1.253 33.075 31.823 -0.002 0.000 1.009 352 V HN 0.214 nan 8.190 nan 0.000 0.428 353 T N 2.856 117.412 114.554 0.003 0.000 2.855 353 T HA 0.031 4.381 4.350 0.000 0.000 0.314 353 T C 1.220 175.920 174.700 -0.001 0.000 1.077 353 T CA 0.168 62.269 62.100 0.001 0.000 1.095 353 T CB 0.989 69.859 68.868 0.003 0.000 0.987 353 T HN 0.874 nan 8.240 nan 0.000 0.546 354 E N 0.743 120.941 120.200 -0.004 0.000 2.347 354 E HA -0.083 4.267 4.350 0.000 0.000 0.196 354 E C 1.912 178.510 176.600 -0.004 0.000 1.008 354 E CA 1.017 57.413 56.400 -0.006 0.000 0.852 354 E CB 0.048 29.744 29.700 -0.008 0.000 0.783 354 E HN 0.751 nan 8.360 nan 0.000 0.505 355 E N -0.035 120.164 120.200 -0.002 0.000 2.086 355 E HA -0.154 4.197 4.350 0.000 0.000 0.190 355 E C 1.012 177.614 176.600 0.003 0.000 0.975 355 E CA 1.056 57.455 56.400 -0.001 0.000 0.813 355 E CB -0.010 29.690 29.700 -0.000 0.000 0.768 355 E HN 0.220 nan 8.360 nan 0.000 0.457 356 D N 0.747 121.152 120.400 0.007 0.000 2.133 356 D HA -0.177 4.463 4.640 0.000 0.000 0.195 356 D C 2.084 178.394 176.300 0.018 0.000 0.997 356 D CA 1.282 55.292 54.000 0.016 0.000 0.840 356 D CB -0.327 40.485 40.800 0.021 0.000 0.947 356 D HN 0.137 nan 8.370 nan 0.000 0.452 357 V N 1.002 120.922 119.914 0.010 0.000 2.490 357 V HA -0.206 3.914 4.120 0.000 0.000 0.250 357 V C 2.417 178.512 176.094 0.002 0.000 1.061 357 V CA 1.841 64.145 62.300 0.007 0.000 1.064 357 V CB -0.739 31.082 31.823 -0.005 0.000 0.670 357 V HN 0.240 nan 8.190 nan 0.000 0.461 358 T N -0.519 114.034 114.554 -0.002 0.000 2.809 358 T HA -0.112 4.238 4.350 0.000 0.000 0.260 358 T C 1.928 176.621 174.700 -0.011 0.000 1.039 358 T CA 1.099 63.194 62.100 -0.008 0.000 1.141 358 T CB -0.129 68.734 68.868 -0.008 0.000 0.869 358 T HN 0.462 nan 8.240 nan 0.000 0.437 359 K N 1.494 121.891 120.400 -0.006 0.000 2.009 359 K HA -0.057 4.263 4.320 0.000 0.000 0.210 359 K C 2.734 179.320 176.600 -0.023 0.000 1.049 359 K CA 1.337 57.617 56.287 -0.011 0.000 0.929 359 K CB -0.481 32.019 32.500 0.001 0.000 0.714 359 K HN 0.274 nan 8.250 nan 0.000 0.440 360 A N 2.275 125.096 122.820 0.001 0.000 1.859 360 A HA -0.282 4.038 4.320 0.000 0.000 0.218 360 A C 1.977 179.520 177.584 -0.068 0.000 1.209 360 A CA 2.193 54.234 52.037 0.007 0.000 0.639 360 A CB -0.653 18.399 19.000 0.087 0.000 0.835 360 A HN 0.281 nan 8.150 nan 0.000 0.450 361 K N -0.392 119.990 120.400 -0.030 0.000 2.173 361 K HA -0.207 4.113 4.320 0.000 0.000 0.207 361 K C 1.660 178.220 176.600 -0.066 0.000 1.046 361 K CA 1.583 57.846 56.287 -0.039 0.000 0.929 361 K CB -0.308 32.177 32.500 -0.024 0.000 0.720 361 K HN 0.557 nan 8.250 nan 0.000 0.453 362 N N 0.841 119.499 118.700 -0.071 0.000 2.220 362 N HA -0.104 4.636 4.740 0.000 0.000 0.182 362 N C 1.774 177.219 175.510 -0.109 0.000 1.023 362 N CA 1.006 54.016 53.050 -0.066 0.000 0.856 362 N CB -0.210 38.249 38.487 -0.045 0.000 0.997 362 N HN 0.309 nan 8.380 nan 0.000 0.429 363 Q N 0.459 120.154 119.800 -0.176 0.000 2.135 363 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 363 Q C 1.944 177.688 176.000 -0.425 0.000 0.981 363 Q CA 0.928 56.567 55.803 -0.275 0.000 0.856 363 Q CB -0.154 28.389 28.738 -0.324 0.000 0.902 363 Q HN 0.169 nan 8.270 nan 0.000 0.425 364 L N 1.272 122.185 121.223 -0.518 0.000 2.027 364 L HA -0.154 4.186 4.340 0.000 0.000 0.206 364 L C 1.821 178.674 176.870 -0.029 0.000 1.074 364 L CA 1.854 56.517 54.840 -0.296 0.000 0.745 364 L CB -0.298 41.708 42.059 -0.089 0.000 0.898 364 L HN 0.003 nan 8.230 nan 0.000 0.433 365 K N -0.680 119.704 120.400 -0.027 0.000 2.057 365 K HA -0.075 4.245 4.320 0.000 0.000 0.206 365 K C 2.065 178.728 176.600 0.105 0.000 1.050 365 K CA 1.261 57.580 56.287 0.054 0.000 0.935 365 K CB -0.363 32.145 32.500 0.015 0.000 0.715 365 K HN 0.437 nan 8.250 nan 0.000 0.439 366 A N 1.122 123.957 122.820 0.026 0.000 1.845 366 A HA -0.169 4.151 4.320 0.000 0.000 0.215 366 A C 2.314 179.918 177.584 0.033 0.000 1.195 366 A CA 2.106 54.156 52.037 0.022 0.000 0.616 366 A CB -1.209 17.783 19.000 -0.013 0.000 0.832 366 A HN 0.226 nan 8.150 nan 0.000 0.443 367 T N -1.305 113.264 114.554 0.025 0.000 2.624 367 T HA -0.262 4.088 4.350 0.000 0.000 0.268 367 T C 1.748 176.494 174.700 0.076 0.000 1.041 367 T CA 2.150 64.284 62.100 0.058 0.000 1.159 367 T CB -0.534 68.398 68.868 0.108 0.000 0.863 367 T HN 0.583 nan 8.240 nan 0.000 0.434 368 Y N 1.472 121.781 120.300 0.016 0.000 2.070 368 Y HA -0.136 4.414 4.550 0.000 0.000 0.280 368 Y C 2.137 178.045 175.900 0.014 0.000 1.148 368 Y CA 1.320 59.432 58.100 0.020 0.000 1.125 368 Y CB -0.682 37.787 38.460 0.015 0.000 0.975 368 Y HN 0.145 nan 8.280 nan 0.000 0.492 369 L N -0.340 120.840 121.223 -0.071 0.000 2.079 369 L HA -0.299 4.041 4.340 0.000 0.000 0.210 369 L C 2.530 179.310 176.870 -0.150 0.000 1.081 369 L CA 1.852 56.606 54.840 -0.143 0.000 0.752 369 L CB -0.436 41.649 42.059 0.043 0.000 0.896 369 L HN 0.422 nan 8.230 nan 0.000 0.433 370 M N -1.486 118.061 119.600 -0.088 0.000 2.200 370 M HA -0.095 4.386 4.480 0.000 0.000 0.265 370 M C 1.462 177.707 176.300 -0.092 0.000 1.066 370 M CA 0.971 56.232 55.300 -0.066 0.000 1.127 370 M CB -0.126 32.456 32.600 -0.030 0.000 1.379 370 M HN 0.030 nan 8.290 nan 0.000 0.420 371 S N 0.635 116.262 115.700 -0.121 0.000 3.305 371 S HA 0.152 4.622 4.470 0.000 0.000 0.248 371 S C 0.749 175.243 174.600 -0.176 0.000 1.288 371 S CA 0.033 58.161 58.200 -0.120 0.000 1.249 371 S CB -0.391 62.755 63.200 -0.089 0.000 1.116 371 S HN 0.251 nan 8.310 nan 0.000 0.465 372 V N -0.704 119.114 119.914 -0.161 0.000 3.777 372 V HA 0.074 4.195 4.120 0.000 0.000 0.285 372 V C 1.224 177.267 176.094 -0.085 0.000 1.668 372 V CA -0.247 61.965 62.300 -0.148 0.000 1.178 372 V CB 0.056 31.738 31.823 -0.235 0.000 0.962 372 V HN 0.361 nan 8.190 nan 0.000 0.411 373 E N 0.821 120.980 120.200 -0.068 0.000 2.208 373 E HA -0.023 4.327 4.350 0.000 0.000 0.193 373 E C 0.558 177.142 176.600 -0.027 0.000 0.988 373 E CA 0.952 57.329 56.400 -0.039 0.000 0.828 373 E CB 0.048 29.730 29.700 -0.031 0.000 0.763 373 E HN 0.503 nan 8.360 nan 0.000 0.478 374 T N 1.171 115.705 114.554 -0.032 0.000 2.870 374 T HA 0.201 4.551 4.350 0.000 0.000 0.300 374 T C 1.157 175.846 174.700 -0.018 0.000 0.989 374 T CA 0.115 62.201 62.100 -0.023 0.000 1.139 374 T CB 1.499 70.349 68.868 -0.030 0.000 0.920 374 T HN 0.137 nan 8.240 nan 0.000 0.537 375 A N 3.059 125.876 122.820 -0.005 0.000 1.892 375 A HA -0.213 4.107 4.320 0.000 0.000 0.218 375 A C 2.279 179.865 177.584 0.003 0.000 1.188 375 A CA 1.862 53.902 52.037 0.005 0.000 0.631 375 A CB -0.730 18.279 19.000 0.016 0.000 0.822 375 A HN 0.901 nan 8.150 nan 0.000 0.447 376 Q N -0.769 119.024 119.800 -0.012 0.000 2.030 376 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 376 Q C 2.147 178.121 176.000 -0.043 0.000 0.986 376 Q CA 1.933 57.711 55.803 -0.042 0.000 0.843 376 Q CB -0.603 28.084 28.738 -0.085 0.000 0.904 376 Q HN 0.581 nan 8.270 nan 0.000 0.420 377 G N 1.286 110.058 108.800 -0.046 0.000 2.442 377 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 377 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 377 G C 1.364 176.247 174.900 -0.027 0.000 1.141 377 G CA 0.958 46.031 45.100 -0.045 0.000 0.763 377 G HN 0.390 nan 8.290 nan 0.000 0.554 378 L N -0.007 121.204 121.223 -0.020 0.000 2.005 378 L HA 0.149 4.489 4.340 0.000 0.000 0.207 378 L C 2.553 179.437 176.870 0.022 0.000 1.072 378 L CA 1.551 56.386 54.840 -0.009 0.000 0.744 378 L CB -0.599 41.454 42.059 -0.009 0.000 0.895 378 L HN 0.179 nan 8.230 nan 0.000 0.433 379 L N 0.188 121.440 121.223 0.049 0.000 2.042 379 L HA -0.244 4.096 4.340 0.000 0.000 0.210 379 L C 2.282 179.255 176.870 0.172 0.000 1.076 379 L CA 2.198 57.103 54.840 0.107 0.000 0.749 379 L CB -0.933 41.221 42.059 0.160 0.000 0.893 379 L HN 0.570 nan 8.230 nan 0.000 0.432 380 N N -0.564 118.244 118.700 0.179 0.000 2.043 380 N HA -0.273 4.467 4.740 0.000 0.000 0.193 380 N C 1.869 177.441 175.510 0.103 0.000 1.037 380 N CA 1.624 54.818 53.050 0.241 0.000 0.851 380 N CB -0.230 38.321 38.487 0.105 0.000 1.027 380 N HN 0.433 nan 8.380 nan 0.000 0.422 381 E N 0.573 120.805 120.200 0.053 0.000 2.021 381 E HA -0.165 4.185 4.350 0.000 0.000 0.200 381 E C 2.002 178.614 176.600 0.020 0.000 1.015 381 E CA 1.723 58.152 56.400 0.049 0.000 0.824 381 E CB -0.654 29.075 29.700 0.049 0.000 0.762 381 E HN 0.530 nan 8.360 nan 0.000 0.454 382 I N 0.043 120.618 120.570 0.008 0.000 2.087 382 I HA -0.305 3.865 4.170 0.000 0.000 0.240 382 I C 2.418 178.427 176.117 -0.180 0.000 1.054 382 I CA 1.659 62.950 61.300 -0.017 0.000 1.311 382 I CB -0.837 37.137 38.000 -0.043 0.000 1.024 382 I HN 0.340 nan 8.210 nan 0.000 0.402 383 G N -0.406 108.114 108.800 -0.467 0.000 2.432 383 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 383 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 383 G C 1.733 176.223 174.900 -0.684 0.000 1.135 383 G CA 0.926 45.411 45.100 -1.024 0.000 0.767 383 G HN 0.373 nan 8.290 nan 0.000 0.550 384 S N 0.464 115.964 115.700 -0.332 0.000 2.370 384 S HA -0.103 4.367 4.470 0.000 0.000 0.226 384 S C 2.169 176.740 174.600 -0.049 0.000 1.033 384 S CA 1.484 59.643 58.200 -0.068 0.000 1.011 384 S CB -0.166 63.057 63.200 0.038 0.000 0.852 384 S HN 0.618 nan 8.310 nan 0.000 0.457 385 E N 1.350 121.516 120.200 -0.057 0.000 2.016 385 E HA 0.005 4.355 4.350 0.000 0.000 0.190 385 E C 2.326 178.907 176.600 -0.032 0.000 0.985 385 E CA 0.861 57.247 56.400 -0.024 0.000 0.802 385 E CB -0.312 29.385 29.700 -0.005 0.000 0.762 385 E HN 0.466 nan 8.360 nan 0.000 0.448 386 A N 0.805 123.589 122.820 -0.062 0.000 2.245 386 A HA -0.167 4.153 4.320 0.000 0.000 0.217 386 A C 1.949 179.507 177.584 -0.044 0.000 1.171 386 A CA 1.021 53.027 52.037 -0.052 0.000 0.688 386 A CB -0.304 18.648 19.000 -0.080 0.000 0.781 386 A HN 0.185 nan 8.150 nan 0.000 0.479 387 L N -2.012 119.185 121.223 -0.044 0.000 2.435 387 L HA 0.360 4.700 4.340 0.000 0.000 0.195 387 L C 1.259 178.148 176.870 0.032 0.000 1.072 387 L CA 0.937 55.780 54.840 0.005 0.000 0.833 387 L CB 0.071 42.151 42.059 0.035 0.000 1.081 387 L HN 0.237 nan 8.230 nan 0.000 0.485 388 L N -0.637 120.608 121.223 0.036 0.000 2.888 388 L HA 0.253 4.593 4.340 0.000 0.000 0.237 388 L C 0.819 177.709 176.870 0.033 0.000 1.288 388 L CA 0.485 55.354 54.840 0.049 0.000 1.110 388 L CB -0.151 41.947 42.059 0.065 0.000 1.441 388 L HN 0.395 nan 8.230 nan 0.000 0.474 389 S N -1.099 114.615 115.700 0.023 0.000 6.561 389 S HA 0.236 4.706 4.470 0.000 0.000 0.088 389 S C 0.902 175.511 174.600 0.015 0.000 1.257 389 S CA 0.708 58.917 58.200 0.017 0.000 1.327 389 S CB -0.061 63.144 63.200 0.008 0.000 1.856 389 S HN 0.328 nan 8.310 nan 0.000 0.562 390 G N 1.082 109.889 108.800 0.011 0.000 2.159 390 G HA2 -0.015 3.945 3.960 0.000 0.000 0.170 390 G HA3 -0.015 3.945 3.960 0.000 0.000 0.170 390 G C 0.178 175.089 174.900 0.019 0.000 1.007 390 G CA 0.756 45.864 45.100 0.014 0.000 0.672 390 G HN 1.695 nan 8.290 nan 0.000 0.507 391 T N -2.702 111.865 114.554 0.021 0.000 2.864 391 T HA 0.647 4.998 4.350 0.000 0.000 0.299 391 T C -1.009 173.728 174.700 0.061 0.000 1.166 391 T CA -0.487 61.635 62.100 0.036 0.000 1.007 391 T CB 2.422 71.300 68.868 0.017 0.000 1.219 391 T HN 0.576 nan 8.240 nan 0.000 0.506 392 H N 1.363 120.425 119.070 -0.013 0.000 2.673 392 H HA 0.324 4.880 4.556 0.000 0.000 0.293 392 H C -0.666 174.662 175.328 -0.000 0.000 1.065 392 H CA -0.358 55.686 56.048 -0.007 0.000 1.236 392 H CB 0.460 30.217 29.762 -0.008 0.000 1.389 392 H HN 0.730 nan 8.280 nan 0.000 0.481 393 T N 4.372 118.684 114.554 -0.403 0.000 2.793 393 T HA 0.164 4.514 4.350 0.000 0.000 0.289 393 T C 0.712 175.125 174.700 -0.478 0.000 0.956 393 T CA 0.081 61.990 62.100 -0.318 0.000 1.177 393 T CB -0.053 68.685 68.868 -0.217 0.000 0.897 393 T HN 0.669 nan 8.240 nan 0.000 0.533 394 A N 7.305 130.000 122.820 -0.209 0.000 2.507 394 A HA 0.272 4.593 4.320 0.000 0.000 0.235 394 A C -0.248 177.306 177.584 -0.051 0.000 1.070 394 A CA -1.157 50.851 52.037 -0.049 0.000 0.768 394 A CB 0.027 19.049 19.000 0.036 0.000 1.011 394 A HN 0.560 nan 8.150 nan 0.000 0.502 395 P HA -0.200 nan 4.420 nan 0.000 0.216 395 P C 1.481 178.781 177.300 0.001 0.000 1.150 395 P CA 2.050 65.192 63.100 0.071 0.000 0.837 395 P CB -0.130 31.673 31.700 0.172 0.000 0.786 396 S N -0.423 115.283 115.700 0.009 0.000 2.383 396 S HA -0.089 4.381 4.470 0.000 0.000 0.227 396 S C 2.101 176.678 174.600 -0.038 0.000 1.026 396 S CA 1.335 59.531 58.200 -0.008 0.000 0.981 396 S CB -1.754 61.449 63.200 0.005 0.000 0.818 396 S HN -0.003 nan 8.310 nan 0.000 0.472 397 V N 1.606 121.490 119.914 -0.050 0.000 2.307 397 V HA -0.084 4.036 4.120 0.000 0.000 0.245 397 V C 2.621 178.655 176.094 -0.100 0.000 1.045 397 V CA 1.516 63.776 62.300 -0.066 0.000 1.024 397 V CB -0.976 30.805 31.823 -0.069 0.000 0.651 397 V HN 0.510 nan 8.190 nan 0.000 0.449 398 V N 0.272 120.096 119.914 -0.149 0.000 2.594 398 V HA -0.191 3.929 4.120 0.000 0.000 0.253 398 V C 2.479 178.451 176.094 -0.203 0.000 1.069 398 V CA 2.105 64.272 62.300 -0.222 0.000 1.082 398 V CB -0.318 31.265 31.823 -0.399 0.000 0.680 398 V HN 0.491 nan 8.190 nan 0.000 0.469 399 A N -0.734 121.995 122.820 -0.152 0.000 1.872 399 A HA -0.239 4.081 4.320 0.000 0.000 0.214 399 A C 2.237 179.777 177.584 -0.074 0.000 1.187 399 A CA 1.772 53.748 52.037 -0.103 0.000 0.614 399 A CB -0.741 18.226 19.000 -0.056 0.000 0.826 399 A HN 0.664 nan 8.150 nan 0.000 0.442 400 Q N -0.458 119.305 119.800 -0.063 0.000 2.135 400 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 400 Q C 1.631 177.600 176.000 -0.051 0.000 0.981 400 Q CA 1.760 57.535 55.803 -0.048 0.000 0.856 400 Q CB -0.062 28.651 28.738 -0.041 0.000 0.902 400 Q HN 0.443 nan 8.270 nan 0.000 0.425 401 K N 0.565 120.925 120.400 -0.066 0.000 2.103 401 K HA -0.081 4.239 4.320 0.000 0.000 0.204 401 K C 2.106 178.672 176.600 -0.058 0.000 1.052 401 K CA 0.534 56.784 56.287 -0.061 0.000 0.945 401 K CB -0.427 32.029 32.500 -0.073 0.000 0.722 401 K HN 0.340 nan 8.250 nan 0.000 0.443 402 I N 3.110 123.637 120.570 -0.070 0.000 2.133 402 I HA -0.267 3.903 4.170 0.000 0.000 0.238 402 I C 1.162 177.256 176.117 -0.039 0.000 1.074 402 I CA 2.066 63.332 61.300 -0.056 0.000 1.342 402 I CB -0.810 37.147 38.000 -0.071 0.000 1.053 402 I HN 0.154 nan 8.210 nan 0.000 0.404 403 D N 0.562 120.938 120.400 -0.039 0.000 2.218 403 D HA -0.151 4.490 4.640 0.000 0.000 0.204 403 D C 1.592 177.874 176.300 -0.030 0.000 0.976 403 D CA 1.014 54.995 54.000 -0.031 0.000 0.853 403 D CB -0.899 39.884 40.800 -0.028 0.000 0.939 403 D HN 0.401 nan 8.370 nan 0.000 0.481 404 S N 0.093 115.773 115.700 -0.033 0.000 3.305 404 S HA 0.242 4.712 4.470 0.000 0.000 0.248 404 S C 0.022 174.602 174.600 -0.033 0.000 1.288 404 S CA -0.738 57.444 58.200 -0.031 0.000 1.249 404 S CB -0.809 62.372 63.200 -0.032 0.000 1.116 404 S HN 0.077 nan 8.310 nan 0.000 0.465 405 V N 2.518 122.412 119.914 -0.034 0.000 2.380 405 V HA 0.375 4.495 4.120 0.000 0.000 0.286 405 V C 0.774 176.844 176.094 -0.039 0.000 1.015 405 V CA -0.573 61.703 62.300 -0.040 0.000 0.834 405 V CB 1.194 32.993 31.823 -0.040 0.000 1.009 405 V HN 0.765 nan 8.190 nan 0.000 0.428 406 T N 1.369 115.898 114.554 -0.042 0.000 2.795 406 T HA 0.023 4.373 4.350 0.000 0.000 0.314 406 T C 1.493 176.168 174.700 -0.043 0.000 1.069 406 T CA 0.708 62.785 62.100 -0.039 0.000 1.071 406 T CB 1.166 70.011 68.868 -0.039 0.000 0.988 406 T HN 0.652 nan 8.240 nan 0.000 0.543 407 S N 0.629 116.308 115.700 -0.035 0.000 2.481 407 S HA 0.024 4.494 4.470 0.000 0.000 0.231 407 S C 2.158 176.732 174.600 -0.043 0.000 0.996 407 S CA 0.885 59.065 58.200 -0.033 0.000 0.942 407 S CB -1.072 62.114 63.200 -0.023 0.000 0.768 407 S HN 0.898 nan 8.310 nan 0.000 0.520 408 A N 1.799 124.591 122.820 -0.046 0.000 1.854 408 A HA -0.029 4.291 4.320 0.000 0.000 0.214 408 A C 1.915 179.452 177.584 -0.079 0.000 1.192 408 A CA 1.465 53.470 52.037 -0.053 0.000 0.611 408 A CB -0.935 18.038 19.000 -0.045 0.000 0.832 408 A HN 0.545 nan 8.150 nan 0.000 0.442 409 D N 0.047 120.393 120.400 -0.089 0.000 2.157 409 D HA -0.177 4.463 4.640 0.000 0.000 0.191 409 D C 2.067 178.256 176.300 -0.184 0.000 1.004 409 D CA 1.901 55.822 54.000 -0.131 0.000 0.854 409 D CB -0.462 40.266 40.800 -0.120 0.000 0.936 409 D HN 0.218 nan 8.370 nan 0.000 0.446 410 V N 0.999 120.826 119.914 -0.146 0.000 2.295 410 V HA -0.208 3.912 4.120 0.000 0.000 0.246 410 V C 2.679 178.686 176.094 -0.144 0.000 1.049 410 V CA 1.174 63.381 62.300 -0.155 0.000 1.024 410 V CB -0.455 31.319 31.823 -0.082 0.000 0.648 410 V HN 0.063 nan 8.190 nan 0.000 0.447 411 V N 0.536 120.393 119.914 -0.095 0.000 2.759 411 V HA -0.153 3.967 4.120 0.000 0.000 0.256 411 V C 2.189 178.235 176.094 -0.080 0.000 1.080 411 V CA 1.520 63.781 62.300 -0.066 0.000 1.101 411 V CB -0.904 30.895 31.823 -0.040 0.000 0.698 411 V HN 0.555 nan 8.190 nan 0.000 0.477 412 N N 0.954 119.583 118.700 -0.119 0.000 2.148 412 N HA -0.043 4.697 4.740 0.000 0.000 0.186 412 N C 2.070 177.470 175.510 -0.184 0.000 1.031 412 N CA 1.580 54.556 53.050 -0.124 0.000 0.848 412 N CB -0.461 37.946 38.487 -0.133 0.000 1.005 412 N HN 0.442 nan 8.380 nan 0.000 0.427 413 A N 1.567 124.170 122.820 -0.361 0.000 1.884 413 A HA -0.174 4.146 4.320 0.000 0.000 0.219 413 A C 2.411 179.842 177.584 -0.254 0.000 1.197 413 A CA 2.601 54.236 52.037 -0.671 0.000 0.637 413 A CB -1.164 17.163 19.000 -1.122 0.000 0.827 413 A HN 0.346 nan 8.150 nan 0.000 0.450 414 A N -0.526 122.207 122.820 -0.145 0.000 1.892 414 A HA -0.255 4.065 4.320 0.000 0.000 0.218 414 A C 2.118 179.782 177.584 0.134 0.000 1.188 414 A CA 2.167 54.228 52.037 0.039 0.000 0.631 414 A CB -0.563 18.449 19.000 0.020 0.000 0.822 414 A HN 0.604 nan 8.150 nan 0.000 0.447 415 K N -0.579 119.855 120.400 0.056 0.000 1.991 415 K HA -0.214 4.107 4.320 0.000 0.000 0.212 415 K C 2.223 178.891 176.600 0.112 0.000 1.049 415 K CA 1.789 58.120 56.287 0.074 0.000 0.932 415 K CB -0.246 32.265 32.500 0.019 0.000 0.717 415 K HN 0.504 nan 8.250 nan 0.000 0.441 416 K N 0.298 120.752 120.400 0.089 0.000 2.173 416 K HA -0.233 4.088 4.320 0.000 0.000 0.207 416 K C 1.959 178.668 176.600 0.181 0.000 1.046 416 K CA 1.571 57.928 56.287 0.117 0.000 0.929 416 K CB -0.160 32.428 32.500 0.146 0.000 0.720 416 K HN 0.128 nan 8.250 nan 0.000 0.453 417 F N 0.342 120.379 119.950 0.145 0.000 2.118 417 F HA -0.123 4.404 4.527 0.000 0.000 0.293 417 F C 1.718 177.597 175.800 0.133 0.000 1.102 417 F CA 1.023 59.138 58.000 0.191 0.000 1.247 417 F CB -0.106 39.087 39.000 0.321 0.000 1.017 417 F HN -0.217 nan 8.300 nan 0.000 0.475 418 V N 0.600 120.768 119.914 0.423 0.000 2.688 418 V HA -0.264 3.856 4.120 0.000 0.000 0.256 418 V C 2.340 178.474 176.094 0.067 0.000 1.084 418 V CA 1.788 64.248 62.300 0.266 0.000 1.103 418 V CB -1.474 30.491 31.823 0.237 0.000 0.688 418 V HN 0.583 nan 8.190 nan 0.000 0.480 419 S N 0.447 116.168 115.700 0.035 0.000 2.398 419 S HA 0.196 4.666 4.470 0.000 0.000 0.220 419 S C 1.516 176.074 174.600 -0.070 0.000 1.046 419 S CA 0.438 58.632 58.200 -0.010 0.000 0.953 419 S CB -0.786 62.417 63.200 0.006 0.000 0.856 419 S HN 0.593 nan 8.310 nan 0.000 0.506 420 G N 1.815 110.553 108.800 -0.103 0.000 2.720 420 G HA2 0.174 4.134 3.960 0.000 0.000 0.237 420 G HA3 0.174 4.134 3.960 0.000 0.000 0.237 420 G C -0.442 174.330 174.900 -0.214 0.000 1.239 420 G CA -0.450 44.548 45.100 -0.170 0.000 0.847 420 G HN 0.569 nan 8.290 nan 0.000 0.593 421 K N 0.557 120.818 120.400 -0.233 0.000 2.383 421 K HA 0.162 4.482 4.320 0.000 0.000 0.286 421 K C 0.076 176.580 176.600 -0.160 0.000 1.051 421 K CA -0.010 56.176 56.287 -0.167 0.000 0.974 421 K CB 0.244 32.677 32.500 -0.111 0.000 0.968 421 K HN 0.346 nan 8.250 nan 0.000 0.475 422 K N 1.618 121.934 120.400 -0.140 0.000 2.110 422 K HA 0.210 4.530 4.320 0.000 0.000 0.263 422 K C -0.745 175.802 176.600 -0.089 0.000 0.975 422 K CA -0.607 55.591 56.287 -0.147 0.000 0.895 422 K CB 1.664 34.029 32.500 -0.225 0.000 1.060 422 K HN 0.620 nan 8.250 nan 0.000 0.448 423 S N 2.216 117.857 115.700 -0.100 0.000 2.521 423 S HA 0.606 5.076 4.470 0.000 0.000 0.295 423 S C -0.704 173.769 174.600 -0.212 0.000 1.098 423 S CA -1.006 57.067 58.200 -0.211 0.000 0.999 423 S CB 1.223 64.239 63.200 -0.307 0.000 1.034 423 S HN 0.651 nan 8.310 nan 0.000 0.483 424 M N 2.792 122.254 119.600 -0.231 0.000 2.464 424 M HA 0.742 5.222 4.480 0.000 0.000 0.308 424 M C -1.785 174.380 176.300 -0.224 0.000 1.127 424 M CA -0.724 54.442 55.300 -0.225 0.000 0.913 424 M CB 2.059 34.548 32.600 -0.185 0.000 1.689 424 M HN 0.983 nan 8.290 nan 0.000 0.445 425 A N 3.406 126.083 122.820 -0.239 0.000 2.335 425 A HA 0.927 5.247 4.320 0.000 0.000 0.304 425 A C -1.389 176.058 177.584 -0.229 0.000 1.118 425 A CA -0.428 51.485 52.037 -0.206 0.000 0.757 425 A CB 1.191 20.083 19.000 -0.181 0.000 1.188 425 A HN 1.032 nan 8.150 nan 0.000 0.460 426 A N 1.599 124.307 122.820 -0.187 0.000 2.498 426 A HA 0.957 5.277 4.320 0.000 0.000 0.298 426 A C -0.362 177.145 177.584 -0.128 0.000 1.075 426 A CA -0.005 51.929 52.037 -0.171 0.000 0.714 426 A CB 1.507 20.402 19.000 -0.175 0.000 1.299 426 A HN 2.246 nan 8.150 nan 0.000 0.407 427 S N 0.074 115.715 115.700 -0.098 0.000 2.562 427 S HA 0.882 5.352 4.470 0.000 0.000 0.274 427 S C -0.155 174.413 174.600 -0.054 0.000 1.160 427 S CA 0.202 58.350 58.200 -0.086 0.000 0.933 427 S CB 1.003 64.132 63.200 -0.117 0.000 1.100 427 S HN 2.754 nan 8.310 nan 0.000 0.468 428 G N 1.561 110.343 108.800 -0.029 0.000 2.403 428 G HA2 0.160 4.120 3.960 0.000 0.000 0.223 428 G HA3 0.160 4.120 3.960 0.000 0.000 0.223 428 G C -1.905 173.017 174.900 0.036 0.000 1.287 428 G CA -0.280 44.843 45.100 0.038 0.000 0.982 428 G HN 0.759 nan 8.290 nan 0.000 0.471 429 D N 1.814 122.243 120.400 0.048 0.000 2.563 429 D HA 0.301 4.941 4.640 0.000 0.000 0.222 429 D C 1.653 177.952 176.300 -0.002 0.000 1.145 429 D CA -0.311 53.703 54.000 0.023 0.000 1.001 429 D CB -0.031 40.784 40.800 0.024 0.000 1.049 429 D HN 0.342 nan 8.370 nan 0.000 0.515 430 L N 1.739 122.948 121.223 -0.023 0.000 2.700 430 L HA 0.036 4.376 4.340 0.000 0.000 0.240 430 L C 2.402 179.248 176.870 -0.040 0.000 1.162 430 L CA 0.175 54.981 54.840 -0.056 0.000 0.874 430 L CB -0.360 41.635 42.059 -0.108 0.000 1.001 430 L HN 0.315 nan 8.230 nan 0.000 0.447 431 G N -0.258 108.535 108.800 -0.012 0.000 2.532 431 G HA2 -0.238 3.722 3.960 0.000 0.000 0.222 431 G HA3 -0.238 3.722 3.960 0.000 0.000 0.222 431 G C 1.377 176.285 174.900 0.013 0.000 1.102 431 G CA 1.050 46.154 45.100 0.007 0.000 0.742 431 G HN 0.450 nan 8.290 nan 0.000 0.577 432 S N -0.630 115.067 115.700 -0.004 0.000 2.819 432 S HA 0.209 4.679 4.470 0.000 0.000 0.249 432 S C 0.261 174.860 174.600 -0.002 0.000 1.030 432 S CA -0.387 57.815 58.200 0.003 0.000 1.052 432 S CB 0.953 64.143 63.200 -0.016 0.000 1.017 432 S HN 0.215 nan 8.310 nan 0.000 0.576 433 T N 5.426 119.963 114.554 -0.030 0.000 2.856 433 T HA 0.347 4.697 4.350 0.000 0.000 0.292 433 T C -2.355 172.307 174.700 -0.063 0.000 0.980 433 T CA -1.101 60.963 62.100 -0.059 0.000 1.091 433 T CB 1.050 69.851 68.868 -0.112 0.000 0.936 433 T HN 0.130 nan 8.240 nan 0.000 0.503 434 P HA 0.324 nan 4.420 nan 0.000 0.276 434 P C -0.863 176.438 177.300 0.002 0.000 1.244 434 P CA -0.552 62.588 63.100 0.066 0.000 0.801 434 P CB 0.591 32.336 31.700 0.075 0.000 1.006 435 F N 0.798 120.745 119.950 -0.005 0.000 2.375 435 F HA 0.107 4.635 4.527 0.000 0.000 0.333 435 F C 1.915 177.705 175.800 -0.016 0.000 1.104 435 F CA -0.469 57.521 58.000 -0.017 0.000 1.149 435 F CB 0.304 39.295 39.000 -0.016 0.000 1.190 435 F HN 0.126 nan 8.300 nan 0.000 0.533 436 L N 2.151 123.448 121.223 0.122 0.000 2.151 436 L HA -0.261 4.079 4.340 0.000 0.000 0.215 436 L C 1.742 178.654 176.870 0.069 0.000 1.084 436 L CA 2.091 56.963 54.840 0.053 0.000 0.764 436 L CB -1.016 41.036 42.059 -0.011 0.000 0.891 436 L HN 0.749 nan 8.230 nan 0.000 0.435 437 D N -2.268 118.191 120.400 0.098 0.000 2.328 437 D HA -0.088 4.552 4.640 0.000 0.000 0.226 437 D C 1.148 177.483 176.300 0.059 0.000 1.066 437 D CA 0.494 54.528 54.000 0.056 0.000 0.861 437 D CB -0.259 40.559 40.800 0.030 0.000 0.912 437 D HN 0.544 nan 8.370 nan 0.000 0.521 438 E N -0.049 120.207 120.200 0.092 0.000 2.501 438 E HA 0.232 4.582 4.350 0.000 0.000 0.201 438 E C 0.314 176.959 176.600 0.075 0.000 1.016 438 E CA -0.185 56.263 56.400 0.081 0.000 0.920 438 E CB 0.832 30.600 29.700 0.113 0.000 1.023 438 E HN 0.351 nan 8.360 nan 0.000 0.474 439 L N 0.000 121.270 121.223 0.079 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.893 54.840 0.089 0.000 0.813 439 L CB 0.000 42.132 42.059 0.122 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502