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 3mku_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENSVHRYKKE ASNLIKLATP VLIASVAQTG MGFVDTIMAG GVSAIDMAAV DATA SEQUENCE SIAASIWLPS ILFGVGLLMA LVPVVAQLNG AGRQHKIPFE VHQGLILALL DATA SEQUENCE VSVPIIAVLF QTQFIIRFMD VEEAMATKTV GYMHAVIFAV PAYLLFQALR DATA SEQUENCE SFTDGMSLTK PAMVIGFIGL LLNIPLNWIF VYGKFGAPEL GGVGCGVATA DATA SEQUENCE IVYWIMLLLL LFYIVTSKRL AHVKVFETFH KPQPKELIRL FRLGFPVAAA DATA SEQUENCE LFFEVTLFAV VALLVAPLGS TVVAAHQVAL NFSSLVFMFP MSIGAAVSIR DATA SEQUENCE VGHKLGEQDT KGAAIAANVG LMTGLATACI TALLTVLFRE QIALLYTENQ DATA SEQUENCE VVVALAMQLL LFAAIYQCMD AVQVVAAGSL RGYKDMTAIF HRTFISYWVL DATA SEQUENCE GLPTGYILGM TNWLTEQPLG AKGFWLGFII GLSAAALMLG QRLYWLQKQS DATA SEQUENCE DDVQLHLAAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.436 176.600 -0.273 0.000 1.382 2 E CA 0.000 56.149 56.400 -0.419 0.000 0.976 2 E CB 0.000 29.499 29.700 -0.335 0.000 0.812 3 N N 1.917 120.533 118.700 -0.140 0.000 2.411 3 N HA -0.025 4.719 4.740 0.007 0.000 0.265 3 N C 0.551 176.030 175.510 -0.051 0.000 1.266 3 N CA 1.414 54.418 53.050 -0.076 0.000 0.889 3 N CB 0.595 39.065 38.487 -0.028 0.000 1.069 3 N HN 0.347 nan 8.380 nan 0.000 0.476 4 S N 0.037 115.702 115.700 -0.059 0.000 2.314 4 S HA -0.317 4.157 4.470 0.007 0.000 0.232 4 S C 1.284 175.595 174.600 -0.482 0.000 1.223 4 S CA 1.650 59.831 58.200 -0.031 0.000 1.673 4 S CB -1.775 61.559 63.200 0.224 0.000 2.201 4 S HN 0.212 nan 8.310 nan 0.000 0.619 5 V N 2.435 122.133 119.914 -0.359 0.000 2.215 5 V HA -0.260 3.865 4.120 0.007 0.000 0.246 5 V C 2.512 178.177 176.094 -0.715 0.000 1.047 5 V CA 2.518 64.528 62.300 -0.483 0.000 0.999 5 V CB -1.411 30.345 31.823 -0.112 0.000 0.635 5 V HN 0.813 nan 8.190 nan 0.000 0.450 6 H N -0.917 117.898 119.070 -0.425 0.000 2.491 6 H HA -0.035 4.525 4.556 0.007 0.000 0.290 6 H C 2.544 177.678 175.328 -0.324 0.000 1.050 6 H CA 0.563 56.430 56.048 -0.302 0.000 1.309 6 H CB 0.125 29.792 29.762 -0.158 0.000 1.392 6 H HN 0.306 nan 8.280 nan 0.000 0.554 7 R N 1.001 121.345 120.500 -0.261 0.000 2.155 7 R HA -0.159 4.185 4.340 0.007 0.000 0.215 7 R C 2.429 178.636 176.300 -0.155 0.000 1.123 7 R CA 1.869 57.875 56.100 -0.157 0.000 0.882 7 R CB -0.927 29.322 30.300 -0.086 0.000 0.789 7 R HN 0.436 nan 8.270 nan 0.000 0.452 8 Y N 1.267 121.597 120.300 0.050 0.000 2.271 8 Y HA -0.249 4.305 4.550 0.007 0.000 0.284 8 Y C 2.043 177.965 175.900 0.037 0.000 1.189 8 Y CA 1.175 59.298 58.100 0.039 0.000 1.229 8 Y CB -0.756 37.724 38.460 0.033 0.000 0.973 8 Y HN 0.081 nan 8.280 nan 0.000 0.537 9 K N 0.952 121.334 120.400 -0.030 0.000 1.968 9 K HA -0.260 4.064 4.320 0.007 0.000 0.222 9 K C 2.323 178.954 176.600 0.051 0.000 1.043 9 K CA 2.017 58.352 56.287 0.081 0.000 0.991 9 K CB -0.336 32.119 32.500 -0.075 0.000 0.744 9 K HN 0.327 nan 8.250 nan 0.000 0.445 10 K N 0.741 121.135 120.400 -0.010 0.000 2.097 10 K HA -0.186 4.138 4.320 0.007 0.000 0.206 10 K C 1.810 178.425 176.600 0.026 0.000 1.049 10 K CA 1.719 58.007 56.287 0.002 0.000 0.933 10 K CB 0.053 32.543 32.500 -0.018 0.000 0.717 10 K HN 0.261 nan 8.250 nan 0.000 0.442 11 E N 0.194 120.414 120.200 0.034 0.000 2.013 11 E HA -0.268 4.087 4.350 0.007 0.000 0.202 11 E C 2.024 178.660 176.600 0.059 0.000 1.018 11 E CA 1.315 57.746 56.400 0.051 0.000 0.834 11 E CB -0.330 29.412 29.700 0.069 0.000 0.770 11 E HN 0.426 nan 8.360 nan 0.000 0.459 12 A N 1.709 124.582 122.820 0.087 0.000 1.873 12 A HA -0.354 3.971 4.320 0.007 0.000 0.219 12 A C 2.391 180.003 177.584 0.048 0.000 1.269 12 A CA 3.363 55.446 52.037 0.077 0.000 0.671 12 A CB -1.437 17.628 19.000 0.108 0.000 0.842 12 A HN 0.423 nan 8.150 nan 0.000 0.460 13 S N 0.645 116.374 115.700 0.047 0.000 2.456 13 S HA -0.386 4.089 4.470 0.007 0.000 0.232 13 S C 1.674 176.285 174.600 0.018 0.000 1.046 13 S CA 1.954 60.171 58.200 0.028 0.000 1.175 13 S CB -1.666 61.549 63.200 0.024 0.000 1.129 13 S HN 0.748 nan 8.310 nan 0.000 0.420 14 N N 2.636 121.348 118.700 0.021 0.000 2.064 14 N HA -0.234 4.510 4.740 0.007 0.000 0.200 14 N C 1.927 177.441 175.510 0.006 0.000 1.028 14 N CA 1.836 54.896 53.050 0.017 0.000 0.880 14 N CB -0.872 37.634 38.487 0.031 0.000 1.062 14 N HN 0.633 nan 8.380 nan 0.000 0.454 15 L N 0.364 121.593 121.223 0.010 0.000 1.978 15 L HA -0.156 4.188 4.340 0.007 0.000 0.218 15 L C 2.238 179.093 176.870 -0.025 0.000 1.075 15 L CA 1.654 56.491 54.840 -0.005 0.000 0.767 15 L CB -1.172 40.889 42.059 0.004 0.000 0.890 15 L HN 0.244 nan 8.230 nan 0.000 0.434 16 I N -0.353 120.207 120.570 -0.017 0.000 2.208 16 I HA -0.305 3.870 4.170 0.007 0.000 0.245 16 I C 2.521 178.618 176.117 -0.033 0.000 1.097 16 I CA 1.637 62.921 61.300 -0.027 0.000 1.363 16 I CB -0.159 37.834 38.000 -0.011 0.000 1.051 16 I HN 0.412 nan 8.210 nan 0.000 0.413 17 K N 0.514 120.900 120.400 -0.024 0.000 2.160 17 K HA -0.172 4.152 4.320 0.007 0.000 0.206 17 K C 1.969 178.540 176.600 -0.047 0.000 1.047 17 K CA 1.488 57.759 56.287 -0.027 0.000 0.930 17 K CB -0.148 32.340 32.500 -0.019 0.000 0.720 17 K HN 0.445 nan 8.250 nan 0.000 0.450 18 L N -0.154 121.034 121.223 -0.058 0.000 2.221 18 L HA 0.053 4.397 4.340 0.007 0.000 0.202 18 L C 2.470 179.270 176.870 -0.116 0.000 1.074 18 L CA 0.366 55.150 54.840 -0.093 0.000 0.795 18 L CB -0.709 41.300 42.059 -0.084 0.000 0.960 18 L HN 0.126 nan 8.230 nan 0.000 0.458 19 A N 1.638 124.401 122.820 -0.096 0.000 2.106 19 A HA -0.361 3.963 4.320 0.007 0.000 0.207 19 A C 2.403 179.906 177.584 -0.136 0.000 1.226 19 A CA 3.572 55.537 52.037 -0.119 0.000 0.783 19 A CB -1.510 17.436 19.000 -0.090 0.000 0.826 19 A HN 0.509 nan 8.150 nan 0.000 0.507 20 T N -1.818 112.675 114.554 -0.100 0.000 2.624 20 T HA -0.195 4.159 4.350 0.007 0.000 0.266 20 T C -0.116 174.529 174.700 -0.092 0.000 1.050 20 T CA 2.174 64.222 62.100 -0.086 0.000 1.163 20 T CB -2.170 66.677 68.868 -0.037 0.000 0.861 20 T HN 0.400 nan 8.240 nan 0.000 0.443 21 P HA -0.150 nan 4.420 nan 0.000 0.202 21 P C 2.160 179.374 177.300 -0.144 0.000 1.121 21 P CA 2.156 65.200 63.100 -0.093 0.000 0.939 21 P CB -0.701 30.936 31.700 -0.105 0.000 0.761 22 V N -1.709 118.077 119.914 -0.213 0.000 2.311 22 V HA -0.277 3.847 4.120 0.007 0.000 0.256 22 V C 2.114 178.085 176.094 -0.205 0.000 1.077 22 V CA 2.129 64.267 62.300 -0.270 0.000 1.067 22 V CB -1.961 29.674 31.823 -0.313 0.000 0.659 22 V HN 0.087 nan 8.190 nan 0.000 0.451 23 L N -0.310 120.786 121.223 -0.211 0.000 1.955 23 L HA -0.126 4.218 4.340 0.007 0.000 0.213 23 L C 2.732 179.504 176.870 -0.164 0.000 1.072 23 L CA 2.716 57.412 54.840 -0.240 0.000 0.755 23 L CB -0.954 40.910 42.059 -0.324 0.000 0.888 23 L HN 0.311 nan 8.230 nan 0.000 0.432 24 I N 0.768 121.255 120.570 -0.137 0.000 2.143 24 I HA -0.357 3.817 4.170 0.007 0.000 0.245 24 I C 2.907 178.946 176.117 -0.130 0.000 1.068 24 I CA 1.687 62.907 61.300 -0.133 0.000 1.326 24 I CB -1.627 36.314 38.000 -0.097 0.000 1.028 24 I HN 0.341 nan 8.210 nan 0.000 0.412 25 A N 1.006 123.769 122.820 -0.096 0.000 1.927 25 A HA -0.317 4.007 4.320 0.007 0.000 0.220 25 A C 2.558 180.129 177.584 -0.021 0.000 1.185 25 A CA 3.166 55.175 52.037 -0.047 0.000 0.639 25 A CB -1.040 17.936 19.000 -0.040 0.000 0.820 25 A HN 0.625 nan 8.150 nan 0.000 0.451 26 S N -0.484 115.200 115.700 -0.026 0.000 2.359 26 S HA -0.151 4.323 4.470 0.007 0.000 0.224 26 S C 1.713 176.305 174.600 -0.013 0.000 1.035 26 S CA 1.547 59.754 58.200 0.013 0.000 1.018 26 S CB -1.140 62.071 63.200 0.019 0.000 0.876 26 S HN 0.348 nan 8.310 nan 0.000 0.448 27 V N 2.369 122.248 119.914 -0.059 0.000 2.660 27 V HA -0.172 3.953 4.120 0.007 0.000 0.257 27 V C 2.878 178.893 176.094 -0.132 0.000 1.088 27 V CA 1.553 63.793 62.300 -0.100 0.000 1.106 27 V CB -1.651 30.060 31.823 -0.186 0.000 0.686 27 V HN 0.733 nan 8.190 nan 0.000 0.481 28 A N -1.172 121.581 122.820 -0.111 0.000 1.833 28 A HA -0.178 4.146 4.320 0.007 0.000 0.215 28 A C 2.095 179.642 177.584 -0.061 0.000 1.275 28 A CA 1.492 53.472 52.037 -0.095 0.000 0.602 28 A CB -0.838 18.134 19.000 -0.047 0.000 0.929 28 A HN 0.412 nan 8.150 nan 0.000 0.462 29 Q N -0.601 119.190 119.800 -0.014 0.000 1.992 29 Q HA -0.315 4.030 4.340 0.007 0.000 0.216 29 Q C 2.260 178.244 176.000 -0.026 0.000 1.047 29 Q CA 3.838 59.634 55.803 -0.011 0.000 0.899 29 Q CB -0.966 27.795 28.738 0.038 0.000 1.021 29 Q HN 0.813 nan 8.270 nan 0.000 0.421 30 T N -1.985 112.570 114.554 0.002 0.000 2.614 30 T HA -0.109 4.245 4.350 0.007 0.000 0.263 30 T C 1.831 176.504 174.700 -0.045 0.000 1.055 30 T CA 1.691 63.806 62.100 0.025 0.000 1.162 30 T CB -1.488 67.424 68.868 0.073 0.000 0.863 30 T HN 0.531 nan 8.240 nan 0.000 0.414 31 G N 3.330 112.078 108.800 -0.085 0.000 2.839 31 G HA2 -0.408 3.556 3.960 0.007 0.000 0.221 31 G HA3 -0.408 3.556 3.960 0.007 0.000 0.221 31 G C 1.717 176.427 174.900 -0.317 0.000 1.271 31 G CA 2.584 47.558 45.100 -0.211 0.000 0.789 31 G HN 0.793 nan 8.290 nan 0.000 0.659 32 M N 0.384 119.862 119.600 -0.204 0.000 2.089 32 M HA 0.005 4.489 4.480 0.007 0.000 0.257 32 M C 2.431 178.630 176.300 -0.168 0.000 1.071 32 M CA 2.444 57.642 55.300 -0.170 0.000 1.096 32 M CB -1.631 30.909 32.600 -0.100 0.000 1.330 32 M HN 0.258 nan 8.290 nan 0.000 0.403 33 G N 1.694 110.425 108.800 -0.116 0.000 2.908 33 G HA2 -0.362 3.603 3.960 0.007 0.000 0.218 33 G HA3 -0.362 3.603 3.960 0.007 0.000 0.218 33 G C 1.128 176.028 174.900 0.000 0.000 1.311 33 G CA 1.946 47.021 45.100 -0.042 0.000 0.787 33 G HN 0.765 nan 8.290 nan 0.000 0.700 34 F N 1.622 121.588 119.950 0.026 0.000 2.171 34 F HA 0.009 4.540 4.527 0.007 0.000 0.300 34 F C 2.355 178.184 175.800 0.047 0.000 1.090 34 F CA 1.072 59.097 58.000 0.043 0.000 1.293 34 F CB -1.229 37.802 39.000 0.052 0.000 1.013 34 F HN 0.075 nan 8.300 nan 0.000 0.486 35 V N 2.686 122.136 119.914 -0.774 0.000 2.271 35 V HA -0.459 3.665 4.120 0.007 0.000 0.237 35 V C 2.570 178.637 176.094 -0.044 0.000 1.007 35 V CA 2.844 64.856 62.300 -0.480 0.000 1.007 35 V CB -1.268 30.279 31.823 -0.460 0.000 0.656 35 V HN 0.586 nan 8.190 nan 0.000 0.482 36 D N -0.937 119.439 120.400 -0.040 0.000 2.182 36 D HA -0.170 4.475 4.640 0.007 0.000 0.201 36 D C 1.726 178.069 176.300 0.072 0.000 0.986 36 D CA 2.013 56.034 54.000 0.036 0.000 0.847 36 D CB -0.574 40.243 40.800 0.028 0.000 0.942 36 D HN 0.492 nan 8.370 nan 0.000 0.467 37 T N 0.408 115.005 114.554 0.071 0.000 2.523 37 T HA -0.083 4.272 4.350 0.007 0.000 0.253 37 T C 1.873 176.658 174.700 0.142 0.000 1.139 37 T CA 1.046 63.207 62.100 0.101 0.000 1.230 37 T CB -0.265 68.665 68.868 0.104 0.000 0.871 37 T HN 0.069 nan 8.240 nan 0.000 0.396 38 I N 1.932 122.631 120.570 0.214 0.000 2.099 38 I HA -0.206 3.968 4.170 0.007 0.000 0.239 38 I C 2.644 178.869 176.117 0.180 0.000 1.066 38 I CA 1.486 62.912 61.300 0.210 0.000 1.324 38 I CB -1.203 36.950 38.000 0.256 0.000 1.037 38 I HN 0.458 nan 8.210 nan 0.000 0.401 39 M N 1.039 120.774 119.600 0.225 0.000 3.283 39 M HA -0.365 4.119 4.480 0.007 0.000 0.272 39 M C 2.202 178.578 176.300 0.126 0.000 1.023 39 M CA 3.460 58.863 55.300 0.173 0.000 1.040 39 M CB -0.748 31.948 32.600 0.159 0.000 1.271 39 M HN 0.215 nan 8.290 nan 0.000 0.549 40 A N -0.282 122.611 122.820 0.121 0.000 1.838 40 A HA 0.220 4.544 4.320 0.007 0.000 0.215 40 A C 1.736 179.369 177.584 0.082 0.000 1.273 40 A CA 1.093 53.196 52.037 0.109 0.000 0.602 40 A CB -1.552 17.524 19.000 0.126 0.000 0.934 40 A HN 0.769 nan 8.150 nan 0.000 0.461 41 G N -0.850 107.997 108.800 0.078 0.000 2.924 41 G HA2 0.430 4.394 3.960 0.007 0.000 0.273 41 G HA3 0.430 4.394 3.960 0.007 0.000 0.273 41 G C 0.476 175.418 174.900 0.069 0.000 0.734 41 G CA 0.695 45.830 45.100 0.059 0.000 2.065 41 G HN 1.139 nan 8.290 nan 0.000 0.580 42 G N -0.284 108.554 108.800 0.063 0.000 4.259 42 G HA2 -0.035 3.929 3.960 0.007 0.000 0.193 42 G HA3 -0.035 3.929 3.960 0.007 0.000 0.193 42 G C 0.517 175.446 174.900 0.049 0.000 1.373 42 G CA 0.336 45.478 45.100 0.069 0.000 1.011 42 G HN 0.409 nan 8.290 nan 0.000 0.408 43 V N 2.250 122.192 119.914 0.047 0.000 3.249 43 V HA 0.366 4.490 4.120 0.007 0.000 0.338 43 V C 1.394 177.500 176.094 0.020 0.000 1.363 43 V CA 1.248 63.566 62.300 0.029 0.000 1.205 43 V CB 0.361 32.201 31.823 0.029 0.000 1.164 43 V HN 0.336 nan 8.190 nan 0.000 0.458 44 S N 0.893 116.601 115.700 0.014 0.000 3.148 44 S HA 0.262 4.736 4.470 0.007 0.000 0.246 44 S C 1.855 176.428 174.600 -0.044 0.000 1.041 44 S CA 0.604 58.795 58.200 -0.015 0.000 0.813 44 S CB 0.216 63.410 63.200 -0.009 0.000 0.813 44 S HN 0.500 nan 8.310 nan 0.000 0.546 45 A N 1.929 124.730 122.820 -0.031 0.000 2.236 45 A HA 0.339 4.663 4.320 0.007 0.000 0.214 45 A C 0.321 177.891 177.584 -0.023 0.000 1.287 45 A CA 0.066 52.080 52.037 -0.039 0.000 0.909 45 A CB -0.898 18.090 19.000 -0.020 0.000 0.839 45 A HN 0.452 nan 8.150 nan 0.000 0.486 46 I N -0.465 120.094 120.570 -0.019 0.000 6.431 46 I HA -0.246 3.928 4.170 0.007 0.000 0.126 46 I C 0.088 176.208 176.117 0.003 0.000 1.825 46 I CA 0.927 62.221 61.300 -0.010 0.000 2.040 46 I CB -2.807 35.183 38.000 -0.016 0.000 3.487 46 I HN 0.540 nan 8.210 nan 0.000 0.170 47 D N -0.236 120.172 120.400 0.013 0.000 2.979 47 D HA -0.260 4.384 4.640 0.007 0.000 0.208 47 D C 1.324 177.642 176.300 0.031 0.000 1.122 47 D CA 1.825 55.842 54.000 0.027 0.000 0.992 47 D CB -0.333 40.481 40.800 0.024 0.000 1.117 47 D HN 0.443 nan 8.370 nan 0.000 0.397 48 M N -1.006 118.605 119.600 0.019 0.000 2.563 48 M HA 0.315 4.799 4.480 0.007 0.000 0.231 48 M C 1.895 178.210 176.300 0.025 0.000 1.136 48 M CA 0.513 55.825 55.300 0.020 0.000 1.026 48 M CB -0.442 32.163 32.600 0.009 0.000 1.597 48 M HN 0.199 nan 8.290 nan 0.000 0.495 49 A N -0.476 122.362 122.820 0.029 0.000 1.920 49 A HA 0.411 4.736 4.320 0.007 0.000 0.209 49 A C 2.259 179.877 177.584 0.056 0.000 1.229 49 A CA 1.018 53.077 52.037 0.037 0.000 0.671 49 A CB -0.650 18.369 19.000 0.032 0.000 0.886 49 A HN 0.355 nan 8.150 nan 0.000 0.461 50 A N 0.466 123.323 122.820 0.062 0.000 1.844 50 A HA -0.100 4.224 4.320 0.007 0.000 0.214 50 A C 2.306 179.938 177.584 0.080 0.000 1.217 50 A CA 3.143 55.229 52.037 0.082 0.000 0.644 50 A CB -1.608 17.447 19.000 0.091 0.000 0.850 50 A HN 1.200 nan 8.150 nan 0.000 0.456 51 V N -1.873 118.082 119.914 0.068 0.000 2.380 51 V HA -0.230 3.894 4.120 0.007 0.000 0.251 51 V C 2.210 178.335 176.094 0.052 0.000 1.063 51 V CA 2.782 65.115 62.300 0.056 0.000 1.055 51 V CB -1.509 30.337 31.823 0.038 0.000 0.657 51 V HN 0.446 nan 8.190 nan 0.000 0.455 52 S N 2.465 118.195 115.700 0.051 0.000 2.354 52 S HA -0.163 4.311 4.470 0.007 0.000 0.219 52 S C 1.890 176.534 174.600 0.073 0.000 1.035 52 S CA 2.132 60.364 58.200 0.053 0.000 1.037 52 S CB -0.735 62.493 63.200 0.047 0.000 0.956 52 S HN 0.893 nan 8.310 nan 0.000 0.428 53 I N 1.312 121.930 120.570 0.079 0.000 2.700 53 I HA 0.013 4.188 4.170 0.007 0.000 0.261 53 I C 1.987 178.173 176.117 0.116 0.000 1.219 53 I CA 0.676 62.035 61.300 0.099 0.000 1.463 53 I CB -0.966 37.088 38.000 0.090 0.000 1.092 53 I HN 0.161 nan 8.210 nan 0.000 0.452 54 A N 1.676 124.558 122.820 0.105 0.000 1.828 54 A HA 0.035 4.359 4.320 0.007 0.000 0.215 54 A C 2.591 180.264 177.584 0.148 0.000 1.203 54 A CA 2.246 54.355 52.037 0.119 0.000 0.614 54 A CB -1.493 17.565 19.000 0.097 0.000 0.844 54 A HN 0.582 nan 8.150 nan 0.000 0.445 55 A N -0.478 122.397 122.820 0.092 0.000 2.024 55 A HA -0.106 4.218 4.320 0.007 0.000 0.220 55 A C 2.352 180.049 177.584 0.188 0.000 1.164 55 A CA 2.297 54.369 52.037 0.058 0.000 0.643 55 A CB -1.092 17.863 19.000 -0.075 0.000 0.806 55 A HN 0.820 nan 8.150 nan 0.000 0.451 56 S N 0.497 116.301 115.700 0.173 0.000 2.557 56 S HA -0.218 4.256 4.470 0.007 0.000 0.225 56 S C 1.687 176.409 174.600 0.203 0.000 1.092 56 S CA 1.766 60.096 58.200 0.215 0.000 1.310 56 S CB -0.769 62.559 63.200 0.213 0.000 1.147 56 S HN 0.511 nan 8.310 nan 0.000 0.402 57 I N 0.546 121.216 120.570 0.166 0.000 3.055 57 I HA -0.144 4.030 4.170 0.007 0.000 0.277 57 I C 2.010 178.203 176.117 0.126 0.000 1.306 57 I CA 1.050 62.400 61.300 0.083 0.000 1.426 57 I CB -0.575 37.454 38.000 0.048 0.000 1.081 57 I HN 0.593 nan 8.210 nan 0.000 0.502 58 W N 2.020 123.329 121.300 0.016 0.000 2.322 58 W HA -0.274 4.390 4.660 0.007 0.000 0.326 58 W C 2.110 178.649 176.519 0.033 0.000 1.224 58 W CA 1.426 58.792 57.345 0.034 0.000 1.257 58 W CB -0.446 29.040 29.460 0.044 0.000 1.174 58 W HN -0.054 nan 8.180 nan 0.000 0.460 59 L N 1.009 122.568 121.223 0.559 0.000 2.034 59 L HA -0.245 4.099 4.340 0.007 0.000 0.217 59 L C -0.460 176.381 176.870 -0.047 0.000 1.077 59 L CA 2.730 57.743 54.840 0.289 0.000 0.769 59 L CB -2.657 39.633 42.059 0.384 0.000 0.890 59 L HN 0.009 nan 8.230 nan 0.000 0.435 60 P HA -0.199 nan 4.420 nan 0.000 0.215 60 P C 2.035 179.292 177.300 -0.073 0.000 1.153 60 P CA 1.915 64.950 63.100 -0.108 0.000 0.853 60 P CB -0.063 31.550 31.700 -0.145 0.000 0.788 61 S N 0.285 115.947 115.700 -0.064 0.000 2.380 61 S HA -0.280 4.194 4.470 0.007 0.000 0.229 61 S C 1.984 176.642 174.600 0.097 0.000 1.050 61 S CA 2.345 60.572 58.200 0.045 0.000 1.100 61 S CB -1.495 61.672 63.200 -0.055 0.000 0.984 61 S HN 0.179 nan 8.310 nan 0.000 0.434 62 I N 1.467 121.978 120.570 -0.099 0.000 2.194 62 I HA -0.159 4.016 4.170 0.007 0.000 0.246 62 I C 2.384 178.402 176.117 -0.165 0.000 1.093 62 I CA 2.096 63.361 61.300 -0.059 0.000 1.355 62 I CB -0.702 37.178 38.000 -0.200 0.000 1.046 62 I HN 0.571 nan 8.210 nan 0.000 0.413 63 L N 0.362 121.501 121.223 -0.139 0.000 1.943 63 L HA -0.219 4.125 4.340 0.007 0.000 0.215 63 L C 2.479 179.213 176.870 -0.228 0.000 1.074 63 L CA 2.138 56.905 54.840 -0.121 0.000 0.759 63 L CB -1.065 40.963 42.059 -0.052 0.000 0.888 63 L HN 0.230 nan 8.230 nan 0.000 0.433 64 F N 1.500 121.220 119.950 -0.384 0.000 2.257 64 F HA -0.189 4.342 4.527 0.007 0.000 0.302 64 F C 2.140 177.418 175.800 -0.870 0.000 1.056 64 F CA 1.338 59.070 58.000 -0.447 0.000 1.353 64 F CB -0.966 37.861 39.000 -0.288 0.000 1.064 64 F HN 0.307 nan 8.300 nan 0.000 0.520 65 G N -0.111 107.938 108.800 -1.252 0.000 2.484 65 G HA2 -0.272 3.692 3.960 0.007 0.000 0.215 65 G HA3 -0.272 3.692 3.960 0.007 0.000 0.215 65 G C 1.739 176.251 174.900 -0.647 0.000 1.219 65 G CA 1.710 45.812 45.100 -1.665 0.000 0.791 65 G HN 0.423 nan 8.290 nan 0.000 0.550 66 V N -0.132 119.538 119.914 -0.406 0.000 2.794 66 V HA 0.003 4.127 4.120 0.007 0.000 0.260 66 V C 2.604 178.493 176.094 -0.341 0.000 1.103 66 V CA 1.987 64.106 62.300 -0.303 0.000 1.125 66 V CB -1.265 30.431 31.823 -0.212 0.000 0.702 66 V HN 0.329 nan 8.190 nan 0.000 0.494 67 G N 0.232 108.772 108.800 -0.433 0.000 2.408 67 G HA2 -0.176 3.788 3.960 0.007 0.000 0.217 67 G HA3 -0.176 3.788 3.960 0.007 0.000 0.217 67 G C 1.479 176.108 174.900 -0.452 0.000 1.150 67 G CA 0.888 45.694 45.100 -0.491 0.000 0.776 67 G HN 0.471 nan 8.290 nan 0.000 0.542 68 L N 0.826 121.808 121.223 -0.401 0.000 2.275 68 L HA 0.158 4.502 4.340 0.007 0.000 0.215 68 L C 2.448 179.192 176.870 -0.211 0.000 1.119 68 L CA 1.097 55.785 54.840 -0.252 0.000 0.790 68 L CB -0.623 41.394 42.059 -0.070 0.000 0.919 68 L HN 0.327 nan 8.230 nan 0.000 0.443 69 L N -0.393 120.687 121.223 -0.239 0.000 2.012 69 L HA -0.197 4.148 4.340 0.007 0.000 0.210 69 L C 1.870 178.598 176.870 -0.236 0.000 1.073 69 L CA 1.290 55.986 54.840 -0.241 0.000 0.748 69 L CB -0.140 41.717 42.059 -0.337 0.000 0.891 69 L HN 0.176 nan 8.230 nan 0.000 0.431 70 M N 0.011 119.457 119.600 -0.258 0.000 3.168 70 M HA 0.042 4.527 4.480 0.007 0.000 0.202 70 M C 0.747 176.903 176.300 -0.240 0.000 1.310 70 M CA 0.757 55.923 55.300 -0.222 0.000 1.302 70 M CB -0.731 31.742 32.600 -0.212 0.000 1.484 70 M HN 0.530 nan 8.290 nan 0.000 0.434 71 A N -1.086 121.593 122.820 -0.235 0.000 1.827 71 A HA 0.138 4.462 4.320 0.007 0.000 0.196 71 A C 1.418 178.877 177.584 -0.207 0.000 1.833 71 A CA -0.190 51.683 52.037 -0.273 0.000 1.363 71 A CB 0.215 19.019 19.000 -0.327 0.000 1.439 71 A HN 0.343 nan 8.150 nan 0.000 0.391 72 L N 0.925 122.058 121.223 -0.151 0.000 2.313 72 L HA 0.010 4.354 4.340 0.007 0.000 0.214 72 L C 2.210 179.020 176.870 -0.100 0.000 1.119 72 L CA 1.434 56.211 54.840 -0.105 0.000 0.809 72 L CB -0.563 41.437 42.059 -0.099 0.000 0.933 72 L HN 0.229 nan 8.230 nan 0.000 0.449 73 V N 1.516 121.360 119.914 -0.116 0.000 2.255 73 V HA -0.191 3.933 4.120 0.007 0.000 0.247 73 V C -0.503 175.533 176.094 -0.096 0.000 1.051 73 V CA 1.881 64.123 62.300 -0.097 0.000 1.018 73 V CB -1.592 30.172 31.823 -0.098 0.000 0.641 73 V HN 0.291 nan 8.190 nan 0.000 0.445 74 P HA -0.058 nan 4.420 nan 0.000 0.242 74 P C 1.336 178.582 177.300 -0.090 0.000 1.198 74 P CA 0.869 63.893 63.100 -0.126 0.000 0.756 74 P CB -0.206 31.373 31.700 -0.203 0.000 0.911 75 V N -4.904 114.971 119.914 -0.066 0.000 3.354 75 V HA 0.033 4.157 4.120 0.007 0.000 0.258 75 V C 1.711 177.793 176.094 -0.020 0.000 1.159 75 V CA 0.547 62.840 62.300 -0.010 0.000 1.125 75 V CB -0.937 30.895 31.823 0.016 0.000 0.774 75 V HN -0.079 nan 8.190 nan 0.000 0.464 76 V N 2.074 121.956 119.914 -0.053 0.000 3.437 76 V HA 0.046 4.170 4.120 0.007 0.000 0.276 76 V C 2.165 178.219 176.094 -0.068 0.000 1.233 76 V CA 1.280 63.534 62.300 -0.078 0.000 1.205 76 V CB -1.092 30.678 31.823 -0.087 0.000 0.893 76 V HN 0.719 nan 8.190 nan 0.000 0.562 77 A N 0.034 122.832 122.820 -0.037 0.000 2.223 77 A HA -0.023 4.301 4.320 0.007 0.000 0.222 77 A C 1.850 179.432 177.584 -0.004 0.000 1.317 77 A CA 0.758 52.783 52.037 -0.019 0.000 0.985 77 A CB -0.339 18.660 19.000 -0.001 0.000 0.858 77 A HN 0.873 nan 8.150 nan 0.000 0.496 78 Q N -1.289 118.480 119.800 -0.051 0.000 2.165 78 Q HA 0.053 4.397 4.340 0.007 0.000 0.197 78 Q C 0.780 176.726 176.000 -0.091 0.000 0.952 78 Q CA 0.475 56.226 55.803 -0.087 0.000 0.848 78 Q CB -0.469 28.130 28.738 -0.231 0.000 0.931 78 Q HN 0.383 nan 8.270 nan 0.000 0.470 79 L N 2.330 123.489 121.223 -0.106 0.000 2.784 79 L HA 0.005 4.349 4.340 0.007 0.000 0.247 79 L C 0.675 177.523 176.870 -0.038 0.000 1.162 79 L CA 0.900 55.684 54.840 -0.092 0.000 0.881 79 L CB -0.632 41.363 42.059 -0.108 0.000 1.032 79 L HN 0.410 nan 8.230 nan 0.000 0.446 80 N N -0.523 118.183 118.700 0.011 0.000 2.644 80 N HA 0.093 4.837 4.740 0.007 0.000 0.313 80 N C 1.146 176.761 175.510 0.176 0.000 1.863 80 N CA 0.271 53.364 53.050 0.072 0.000 0.918 80 N CB 0.686 39.212 38.487 0.064 0.000 1.320 80 N HN 0.192 nan 8.380 nan 0.000 0.490 81 G N -0.196 108.637 108.800 0.055 0.000 2.882 81 G HA2 0.244 4.208 3.960 0.007 0.000 0.206 81 G HA3 0.244 4.208 3.960 0.007 0.000 0.206 81 G C 0.943 175.805 174.900 -0.063 0.000 1.155 81 G CA 0.602 45.665 45.100 -0.061 0.000 0.800 81 G HN 0.647 nan 8.290 nan 0.000 0.524 82 A N -2.733 120.138 122.820 0.084 0.000 3.721 82 A HA -0.064 4.260 4.320 0.007 0.000 0.212 82 A C 1.799 179.397 177.584 0.023 0.000 1.088 82 A CA 1.104 53.190 52.037 0.082 0.000 1.733 82 A CB -1.688 17.338 19.000 0.043 0.000 0.846 82 A HN 1.382 nan 8.150 nan 0.000 0.764 83 G N 0.150 108.952 108.800 0.002 0.000 2.830 83 G HA2 0.254 4.219 3.960 0.007 0.000 0.172 83 G HA3 0.254 4.219 3.960 0.007 0.000 0.172 83 G C 0.564 175.463 174.900 -0.002 0.000 1.782 83 G CA 0.100 45.193 45.100 -0.012 0.000 0.900 83 G HN 0.683 nan 8.290 nan 0.000 0.389 84 R N 1.851 122.342 120.500 -0.014 0.000 3.955 84 R HA 0.016 4.360 4.340 0.007 0.000 0.170 84 R C 1.604 177.903 176.300 -0.000 0.000 1.821 84 R CA 0.240 56.331 56.100 -0.014 0.000 1.329 84 R CB -0.340 29.929 30.300 -0.052 0.000 1.345 84 R HN 0.685 nan 8.270 nan 0.000 0.763 85 Q N -0.234 119.585 119.800 0.033 0.000 2.591 85 Q HA -0.144 4.201 4.340 0.007 0.000 0.219 85 Q C 0.170 176.237 176.000 0.112 0.000 0.981 85 Q CA 1.171 57.011 55.803 0.061 0.000 0.945 85 Q CB -0.211 28.550 28.738 0.039 0.000 0.985 85 Q HN 0.549 nan 8.270 nan 0.000 0.542 86 H N -1.101 117.973 119.070 0.007 0.000 2.960 86 H HA 0.367 4.928 4.556 0.007 0.000 0.338 86 H C -0.477 174.850 175.328 -0.002 0.000 1.261 86 H CA -0.445 55.607 56.048 0.008 0.000 1.136 86 H CB 1.308 31.067 29.762 -0.005 0.000 1.875 86 H HN 0.023 nan 8.280 nan 0.000 0.550 87 K N -0.319 119.055 120.400 -1.710 0.000 3.612 87 K HA -0.182 4.142 4.320 0.007 0.000 0.260 87 K C 1.563 177.929 176.600 -0.389 0.000 1.072 87 K CA 1.291 57.054 56.287 -0.873 0.000 1.056 87 K CB -1.896 30.365 32.500 -0.399 0.000 1.294 87 K HN 0.571 nan 8.250 nan 0.000 0.532 88 I N -1.692 118.690 120.570 -0.313 0.000 2.286 88 I HA -0.032 4.142 4.170 0.007 0.000 0.245 88 I C -1.124 174.911 176.117 -0.137 0.000 1.104 88 I CA 0.622 61.832 61.300 -0.149 0.000 1.397 88 I CB -1.027 36.927 38.000 -0.076 0.000 1.072 88 I HN -0.099 nan 8.210 nan 0.000 0.417 89 P HA -0.219 nan 4.420 nan 0.000 0.216 89 P C 1.844 178.711 177.300 -0.722 0.000 1.154 89 P CA 1.944 64.869 63.100 -0.291 0.000 0.865 89 P CB -0.188 31.432 31.700 -0.133 0.000 0.789 90 F N -0.799 118.864 119.950 -0.479 0.000 2.293 90 F HA -0.125 4.406 4.527 0.007 0.000 0.297 90 F C 2.482 178.164 175.800 -0.198 0.000 1.089 90 F CA 0.285 58.078 58.000 -0.345 0.000 1.377 90 F CB 0.056 38.979 39.000 -0.127 0.000 1.051 90 F HN -0.099 nan 8.300 nan 0.000 0.511 91 E N 0.514 120.725 120.200 0.018 0.000 2.058 91 E HA -0.188 4.166 4.350 0.007 0.000 0.194 91 E C 1.983 178.584 176.600 0.001 0.000 0.997 91 E CA 1.724 58.100 56.400 -0.040 0.000 0.801 91 E CB -0.600 29.055 29.700 -0.075 0.000 0.746 91 E HN 0.156 nan 8.360 nan 0.000 0.450 92 V N 0.774 120.703 119.914 0.024 0.000 2.216 92 V HA -0.310 3.815 4.120 0.007 0.000 0.242 92 V C 2.176 178.417 176.094 0.245 0.000 1.042 92 V CA 2.349 64.721 62.300 0.120 0.000 0.991 92 V CB -0.938 31.000 31.823 0.192 0.000 0.633 92 V HN 0.449 nan 8.190 nan 0.000 0.449 93 H N -0.328 118.819 119.070 0.130 0.000 2.337 93 H HA -0.258 4.303 4.556 0.007 0.000 0.288 93 H C 2.267 177.673 175.328 0.130 0.000 1.117 93 H CA 2.130 58.271 56.048 0.156 0.000 1.205 93 H CB -0.851 29.070 29.762 0.265 0.000 1.353 93 H HN 0.329 nan 8.280 nan 0.000 0.480 94 Q N 0.311 120.262 119.800 0.251 0.000 1.998 94 Q HA -0.133 4.211 4.340 0.007 0.000 0.209 94 Q C 2.689 178.735 176.000 0.078 0.000 1.002 94 Q CA 1.829 57.701 55.803 0.115 0.000 0.858 94 Q CB -1.142 27.588 28.738 -0.013 0.000 0.932 94 Q HN 0.606 nan 8.270 nan 0.000 0.416 95 G N 1.403 110.233 108.800 0.050 0.000 2.628 95 G HA2 -0.327 3.637 3.960 0.007 0.000 0.217 95 G HA3 -0.327 3.637 3.960 0.007 0.000 0.217 95 G C 1.579 176.500 174.900 0.036 0.000 1.240 95 G CA 1.143 46.256 45.100 0.021 0.000 0.792 95 G HN 0.447 nan 8.290 nan 0.000 0.593 96 L N 0.320 121.574 121.223 0.052 0.000 2.113 96 L HA -0.261 4.084 4.340 0.007 0.000 0.221 96 L C 2.854 179.758 176.870 0.057 0.000 1.084 96 L CA 1.588 56.457 54.840 0.049 0.000 0.787 96 L CB -0.236 41.864 42.059 0.068 0.000 0.893 96 L HN 0.388 nan 8.230 nan 0.000 0.440 97 I N -1.151 119.466 120.570 0.079 0.000 2.058 97 I HA -0.360 3.814 4.170 0.007 0.000 0.235 97 I C 2.405 178.563 176.117 0.068 0.000 1.053 97 I CA 1.449 62.798 61.300 0.082 0.000 1.313 97 I CB -0.601 37.460 38.000 0.102 0.000 1.039 97 I HN 0.320 nan 8.210 nan 0.000 0.396 98 L N 1.550 122.815 121.223 0.070 0.000 2.151 98 L HA -0.285 4.059 4.340 0.007 0.000 0.215 98 L C 2.512 179.409 176.870 0.044 0.000 1.084 98 L CA 2.063 56.951 54.840 0.079 0.000 0.764 98 L CB -1.058 41.058 42.059 0.095 0.000 0.891 98 L HN 0.301 nan 8.230 nan 0.000 0.435 99 A N -0.529 122.304 122.820 0.021 0.000 1.870 99 A HA -0.282 4.042 4.320 0.007 0.000 0.219 99 A C 2.137 179.738 177.584 0.028 0.000 1.224 99 A CA 2.589 54.627 52.037 0.002 0.000 0.650 99 A CB -1.096 17.909 19.000 0.008 0.000 0.836 99 A HN 0.460 nan 8.150 nan 0.000 0.454 100 L N -0.225 121.024 121.223 0.044 0.000 2.046 100 L HA -0.121 4.223 4.340 0.007 0.000 0.208 100 L C 2.242 179.133 176.870 0.035 0.000 1.077 100 L CA 1.351 56.218 54.840 0.045 0.000 0.747 100 L CB -0.911 41.174 42.059 0.044 0.000 0.896 100 L HN 0.414 nan 8.230 nan 0.000 0.432 101 L N -1.680 119.572 121.223 0.049 0.000 2.651 101 L HA -0.137 4.207 4.340 0.007 0.000 0.236 101 L C 1.720 178.630 176.870 0.066 0.000 1.173 101 L CA 0.153 55.029 54.840 0.060 0.000 0.843 101 L CB -0.707 41.405 42.059 0.089 0.000 0.964 101 L HN 0.134 nan 8.230 nan 0.000 0.454 102 V N -1.767 118.175 119.914 0.046 0.000 3.029 102 V HA -0.098 4.027 4.120 0.007 0.000 0.230 102 V C 2.357 178.479 176.094 0.046 0.000 1.254 102 V CA 1.141 63.463 62.300 0.037 0.000 1.276 102 V CB 0.618 32.432 31.823 -0.015 0.000 1.080 102 V HN 0.484 nan 8.190 nan 0.000 0.495 103 S N 0.960 116.707 115.700 0.078 0.000 2.380 103 S HA -0.239 4.235 4.470 0.007 0.000 0.229 103 S C 1.911 176.482 174.600 -0.048 0.000 1.043 103 S CA 2.039 60.365 58.200 0.209 0.000 1.038 103 S CB -0.899 62.484 63.200 0.304 0.000 0.872 103 S HN 0.284 nan 8.310 nan 0.000 0.456 104 V N 3.299 123.131 119.914 -0.137 0.000 2.261 104 V HA -0.051 4.073 4.120 0.007 0.000 0.246 104 V C -0.461 175.546 176.094 -0.144 0.000 1.047 104 V CA 1.889 64.044 62.300 -0.242 0.000 1.015 104 V CB -1.862 29.882 31.823 -0.133 0.000 0.642 104 V HN 0.361 nan 8.190 nan 0.000 0.446 105 P HA -0.121 nan 4.420 nan 0.000 0.227 105 P C 1.391 178.707 177.300 0.027 0.000 1.145 105 P CA 1.320 64.424 63.100 0.007 0.000 0.769 105 P CB 0.046 31.772 31.700 0.043 0.000 0.769 106 I N -2.130 118.461 120.570 0.036 0.000 3.616 106 I HA 0.026 4.200 4.170 0.007 0.000 0.296 106 I C 1.993 178.204 176.117 0.158 0.000 1.226 106 I CA 0.417 61.804 61.300 0.146 0.000 1.394 106 I CB -0.523 37.638 38.000 0.268 0.000 1.171 106 I HN -0.068 nan 8.210 nan 0.000 0.442 107 I N 1.460 121.892 120.570 -0.229 0.000 2.248 107 I HA -0.314 3.861 4.170 0.007 0.000 0.248 107 I C 2.792 178.922 176.117 0.022 0.000 1.107 107 I CA 1.341 62.402 61.300 -0.399 0.000 1.373 107 I CB -0.600 36.940 38.000 -0.766 0.000 1.055 107 I HN 0.114 nan 8.210 nan 0.000 0.418 108 A N 1.204 124.025 122.820 0.002 0.000 1.848 108 A HA -0.228 4.097 4.320 0.007 0.000 0.217 108 A C 2.425 180.070 177.584 0.103 0.000 1.220 108 A CA 2.521 54.592 52.037 0.058 0.000 0.645 108 A CB -1.311 17.709 19.000 0.033 0.000 0.842 108 A HN 0.197 nan 8.150 nan 0.000 0.451 109 V N 0.364 120.342 119.914 0.107 0.000 2.363 109 V HA -0.303 3.822 4.120 0.007 0.000 0.254 109 V C 2.420 178.618 176.094 0.174 0.000 1.074 109 V CA 2.082 64.458 62.300 0.127 0.000 1.069 109 V CB -1.027 30.874 31.823 0.131 0.000 0.659 109 V HN 0.594 nan 8.190 nan 0.000 0.455 110 L N -0.213 121.156 121.223 0.244 0.000 1.899 110 L HA -0.208 4.136 4.340 0.007 0.000 0.223 110 L C 2.295 179.366 176.870 0.336 0.000 1.088 110 L CA 2.746 57.779 54.840 0.321 0.000 0.788 110 L CB -1.275 41.092 42.059 0.512 0.000 0.889 110 L HN 0.407 nan 8.230 nan 0.000 0.431 111 F N 0.376 120.420 119.950 0.157 0.000 2.050 111 F HA -0.486 4.046 4.527 0.009 0.000 0.294 111 F C 2.742 178.567 175.800 0.041 0.000 1.113 111 F CA 2.162 60.199 58.000 0.061 0.000 1.225 111 F CB -0.156 38.819 39.000 -0.041 0.000 0.953 111 F HN 0.381 nan 8.300 nan 0.000 0.501 112 Q N 0.305 119.957 119.800 -0.247 0.000 1.956 112 Q HA -0.247 4.097 4.340 0.007 0.000 0.208 112 Q C 2.335 178.312 176.000 -0.038 0.000 0.998 112 Q CA 3.017 58.621 55.803 -0.332 0.000 0.855 112 Q CB -1.237 27.387 28.738 -0.191 0.000 0.928 112 Q HN 0.474 nan 8.270 nan 0.000 0.418 113 T N -0.449 114.145 114.554 0.067 0.000 2.803 113 T HA -0.165 4.190 4.350 0.007 0.000 0.269 113 T C 1.581 176.388 174.700 0.179 0.000 1.052 113 T CA 1.334 63.507 62.100 0.121 0.000 1.136 113 T CB -0.138 68.816 68.868 0.143 0.000 0.864 113 T HN 0.290 nan 8.240 nan 0.000 0.467 114 Q N -0.036 119.908 119.800 0.240 0.000 2.152 114 Q HA -0.088 4.257 4.340 0.007 0.000 0.206 114 Q C 1.899 178.119 176.000 0.368 0.000 0.985 114 Q CA 1.380 57.375 55.803 0.320 0.000 0.863 114 Q CB -0.638 28.352 28.738 0.421 0.000 0.904 114 Q HN 0.568 nan 8.270 nan 0.000 0.422 115 F N -0.406 119.599 119.950 0.091 0.000 2.615 115 F HA 0.078 4.609 4.527 0.006 0.000 0.297 115 F C 2.035 177.848 175.800 0.021 0.000 1.124 115 F CA -0.097 57.934 58.000 0.052 0.000 1.451 115 F CB 0.032 39.009 39.000 -0.038 0.000 1.103 115 F HN 0.018 nan 8.300 nan 0.000 0.569 116 I N -1.605 119.067 120.570 0.170 0.000 3.172 116 I HA -0.071 4.103 4.170 0.007 0.000 0.278 116 I C 1.295 177.458 176.117 0.078 0.000 1.174 116 I CA 0.213 61.569 61.300 0.093 0.000 1.445 116 I CB 0.249 38.297 38.000 0.079 0.000 1.175 116 I HN -0.200 nan 8.210 nan 0.000 0.447 117 I N 0.416 121.043 120.570 0.094 0.000 4.909 117 I HA -0.481 3.693 4.170 0.007 0.000 0.038 117 I C 1.552 177.708 176.117 0.066 0.000 0.635 117 I CA 1.955 63.299 61.300 0.074 0.000 0.201 117 I CB -1.229 36.812 38.000 0.070 0.000 0.318 117 I HN 0.410 nan 8.210 nan 0.000 0.151 118 R N -0.760 119.790 120.500 0.084 0.000 2.700 118 R HA 0.170 4.515 4.340 0.007 0.000 0.151 118 R C 0.029 176.466 176.300 0.228 0.000 0.918 118 R CA 0.480 56.641 56.100 0.102 0.000 1.891 118 R CB 0.393 30.718 30.300 0.041 0.000 1.667 118 R HN 0.429 nan 8.270 nan 0.000 0.523 119 F N -0.101 119.833 119.950 -0.027 0.000 3.043 119 F HA 0.527 5.057 4.527 0.006 0.000 0.357 119 F C 0.599 176.385 175.800 -0.025 0.000 1.302 119 F CA -0.777 57.207 58.000 -0.027 0.000 1.069 119 F CB 1.055 40.035 39.000 -0.033 0.000 1.539 119 F HN -0.163 nan 8.300 nan 0.000 0.505 120 M N 0.754 120.224 119.600 -0.216 0.000 2.821 120 M HA 0.169 4.653 4.480 0.007 0.000 0.432 120 M C -0.306 175.935 176.300 -0.098 0.000 1.291 120 M CA 0.073 55.262 55.300 -0.184 0.000 0.838 120 M CB -0.366 32.058 32.600 -0.293 0.000 1.505 120 M HN 0.498 nan 8.290 nan 0.000 0.523 121 D N 1.569 122.005 120.400 0.059 0.000 2.722 121 D HA -0.259 4.385 4.640 0.007 0.000 0.252 121 D C 1.592 177.904 176.300 0.021 0.000 1.234 121 D CA 3.341 57.398 54.000 0.095 0.000 1.061 121 D CB 0.027 40.910 40.800 0.137 0.000 1.558 121 D HN 0.411 nan 8.370 nan 0.000 0.555 122 V N -5.339 114.591 119.914 0.026 0.000 3.093 122 V HA 0.143 4.268 4.120 0.007 0.000 0.251 122 V C 1.409 177.513 176.094 0.018 0.000 1.719 122 V CA 0.385 62.692 62.300 0.010 0.000 1.026 122 V CB -0.085 31.745 31.823 0.011 0.000 0.926 122 V HN 0.260 nan 8.190 nan 0.000 0.396 123 E N 2.035 122.254 120.200 0.031 0.000 2.333 123 E HA -0.194 4.161 4.350 0.007 0.000 0.198 123 E C 1.280 177.907 176.600 0.044 0.000 1.007 123 E CA 1.375 57.799 56.400 0.040 0.000 0.845 123 E CB 0.105 29.833 29.700 0.046 0.000 0.766 123 E HN 0.909 nan 8.360 nan 0.000 0.507 124 E N 0.863 121.082 120.200 0.031 0.000 4.491 124 E HA -0.157 4.198 4.350 0.007 0.000 0.579 124 E C 1.526 178.144 176.600 0.029 0.000 1.456 124 E CA 0.804 57.218 56.400 0.023 0.000 3.929 124 E CB -0.850 28.842 29.700 -0.013 0.000 1.222 124 E HN 0.102 nan 8.360 nan 0.000 0.316 125 A N 0.296 123.120 122.820 0.007 0.000 1.698 125 A HA -0.457 3.867 4.320 0.007 0.000 0.315 125 A C 1.996 179.608 177.584 0.048 0.000 3.574 125 A CA 3.675 55.724 52.037 0.021 0.000 0.952 125 A CB -1.499 17.503 19.000 0.003 0.000 0.759 125 A HN 0.599 nan 8.150 nan 0.000 0.516 126 M N -2.051 117.569 119.600 0.033 0.000 7.156 126 M HA -0.257 4.227 4.480 0.007 0.000 0.373 126 M C 2.353 178.682 176.300 0.049 0.000 0.947 126 M CA 1.933 57.253 55.300 0.034 0.000 1.060 126 M CB -0.900 31.714 32.600 0.024 0.000 1.028 126 M HN 0.704 nan 8.290 nan 0.000 1.062 127 A N -0.378 122.474 122.820 0.053 0.000 1.870 127 A HA -0.252 4.072 4.320 0.007 0.000 0.219 127 A C 1.903 179.548 177.584 0.100 0.000 1.224 127 A CA 3.074 55.153 52.037 0.070 0.000 0.650 127 A CB -1.622 17.432 19.000 0.090 0.000 0.836 127 A HN 0.804 nan 8.150 nan 0.000 0.454 128 T N -0.248 114.385 114.554 0.131 0.000 1.881 128 T HA -0.311 4.043 4.350 0.007 0.000 0.144 128 T C 1.673 176.508 174.700 0.226 0.000 1.872 128 T CA 2.279 64.491 62.100 0.187 0.000 0.930 128 T CB -0.459 68.504 68.868 0.159 0.000 0.811 128 T HN 0.475 nan 8.240 nan 0.000 0.402 129 K N 1.207 121.747 120.400 0.233 0.000 2.365 129 K HA 0.094 4.419 4.320 0.007 0.000 0.197 129 K C 2.552 179.260 176.600 0.179 0.000 1.042 129 K CA 1.198 57.654 56.287 0.281 0.000 0.987 129 K CB -1.009 31.722 32.500 0.385 0.000 0.779 129 K HN 0.831 nan 8.250 nan 0.000 0.484 130 T N 0.283 114.883 114.554 0.076 0.000 2.520 130 T HA -0.175 4.180 4.350 0.007 0.000 0.258 130 T C 2.073 176.625 174.700 -0.247 0.000 1.125 130 T CA 2.281 64.346 62.100 -0.060 0.000 1.206 130 T CB -1.206 67.637 68.868 -0.042 0.000 0.864 130 T HN -0.019 nan 8.240 nan 0.000 0.400 131 V N 1.122 120.882 119.914 -0.257 0.000 2.660 131 V HA 0.035 4.159 4.120 0.007 0.000 0.257 131 V C 2.721 178.117 176.094 -1.164 0.000 1.088 131 V CA 1.506 63.485 62.300 -0.535 0.000 1.106 131 V CB -2.277 29.406 31.823 -0.234 0.000 0.686 131 V HN 0.690 nan 8.190 nan 0.000 0.481 132 G N 1.596 110.077 108.800 -0.532 0.000 2.764 132 G HA2 -0.380 3.584 3.960 0.007 0.000 0.219 132 G HA3 -0.380 3.584 3.960 0.007 0.000 0.219 132 G C 1.349 176.262 174.900 0.022 0.000 1.259 132 G CA 1.980 47.025 45.100 -0.091 0.000 0.793 132 G HN 0.890 nan 8.290 nan 0.000 0.633 133 Y N -1.150 119.105 120.300 -0.075 0.000 2.561 133 Y HA 0.370 4.925 4.550 0.007 0.000 0.291 133 Y C 2.377 178.257 175.900 -0.033 0.000 1.141 133 Y CA 0.231 58.322 58.100 -0.015 0.000 1.303 133 Y CB -0.294 38.156 38.460 -0.016 0.000 1.015 133 Y HN 0.048 nan 8.280 nan 0.000 0.547 134 M N 0.232 119.670 119.600 -0.270 0.000 2.630 134 M HA -0.036 4.449 4.480 0.007 0.000 0.254 134 M C 0.790 177.044 176.300 -0.076 0.000 1.092 134 M CA 1.077 56.235 55.300 -0.236 0.000 1.087 134 M CB -1.353 31.057 32.600 -0.317 0.000 1.453 134 M HN 0.608 nan 8.290 nan 0.000 0.509 135 H N -0.897 118.175 119.070 0.005 0.000 2.476 135 H HA 0.223 4.783 4.556 0.007 0.000 0.292 135 H C 2.101 177.399 175.328 -0.051 0.000 1.019 135 H CA 0.577 56.576 56.048 -0.081 0.000 1.330 135 H CB 0.376 30.136 29.762 -0.004 0.000 1.451 135 H HN 0.391 nan 8.280 nan 0.000 0.535 136 A N 0.993 124.011 122.820 0.329 0.000 1.986 136 A HA -0.164 4.160 4.320 0.007 0.000 0.220 136 A C 2.413 180.136 177.584 0.230 0.000 1.171 136 A CA 1.464 53.777 52.037 0.459 0.000 0.640 136 A CB -0.870 18.293 19.000 0.272 0.000 0.811 136 A HN 0.217 nan 8.150 nan 0.000 0.451 137 V N -0.374 119.582 119.914 0.070 0.000 2.343 137 V HA -0.183 3.941 4.120 0.007 0.000 0.247 137 V C 2.052 178.052 176.094 -0.157 0.000 1.051 137 V CA 1.792 64.052 62.300 -0.066 0.000 1.036 137 V CB -0.440 31.398 31.823 0.025 0.000 0.654 137 V HN 0.656 nan 8.190 nan 0.000 0.451 138 I N -0.803 119.685 120.570 -0.137 0.000 3.688 138 I HA 0.009 4.183 4.170 0.007 0.000 0.307 138 I C 1.119 177.031 176.117 -0.342 0.000 1.287 138 I CA 0.411 61.597 61.300 -0.190 0.000 1.192 138 I CB -0.198 37.697 38.000 -0.176 0.000 1.043 138 I HN 0.180 nan 8.210 nan 0.000 0.442 139 F N -0.118 119.806 119.950 -0.043 0.000 2.667 139 F HA 0.317 4.848 4.527 0.007 0.000 0.288 139 F C 2.293 178.044 175.800 -0.082 0.000 1.086 139 F CA 0.509 58.489 58.000 -0.033 0.000 1.297 139 F CB -0.369 38.615 39.000 -0.026 0.000 1.059 139 F HN 0.083 nan 8.300 nan 0.000 0.624 140 A N -0.362 122.409 122.820 -0.082 0.000 2.119 140 A HA 0.090 4.414 4.320 0.007 0.000 0.216 140 A C 2.097 179.643 177.584 -0.064 0.000 1.152 140 A CA 1.053 52.933 52.037 -0.261 0.000 0.708 140 A CB -0.822 17.594 19.000 -0.972 0.000 0.805 140 A HN 0.134 nan 8.150 nan 0.000 0.460 141 V N 0.612 120.526 119.914 -0.001 0.000 2.270 141 V HA -0.126 3.998 4.120 0.007 0.000 0.245 141 V C -0.163 176.137 176.094 0.343 0.000 1.043 141 V CA 2.395 64.849 62.300 0.257 0.000 1.014 141 V CB -1.272 30.674 31.823 0.205 0.000 0.645 141 V HN 0.330 nan 8.190 nan 0.000 0.447 142 P HA -0.211 nan 4.420 nan 0.000 0.216 142 P C 1.699 179.068 177.300 0.113 0.000 1.150 142 P CA 2.128 65.300 63.100 0.121 0.000 0.843 142 P CB -0.173 31.558 31.700 0.050 0.000 0.787 143 A N -0.480 122.427 122.820 0.145 0.000 1.859 143 A HA -0.294 4.031 4.320 0.007 0.000 0.218 143 A C 2.312 179.984 177.584 0.147 0.000 1.209 143 A CA 2.312 54.427 52.037 0.130 0.000 0.639 143 A CB -2.129 16.965 19.000 0.156 0.000 0.835 143 A HN 0.276 nan 8.150 nan 0.000 0.450 144 Y N 1.214 121.620 120.300 0.178 0.000 2.102 144 Y HA -0.285 4.270 4.550 0.007 0.000 0.280 144 Y C 2.052 178.103 175.900 0.251 0.000 1.178 144 Y CA 2.046 60.280 58.100 0.223 0.000 1.146 144 Y CB -0.482 38.111 38.460 0.222 0.000 0.968 144 Y HN 0.338 nan 8.280 nan 0.000 0.504 145 L N 1.263 122.428 121.223 -0.098 0.000 2.054 145 L HA -0.272 4.072 4.340 0.007 0.000 0.220 145 L C 2.294 178.946 176.870 -0.364 0.000 1.081 145 L CA 2.681 57.371 54.840 -0.251 0.000 0.780 145 L CB -1.668 40.359 42.059 -0.053 0.000 0.893 145 L HN 0.628 nan 8.230 nan 0.000 0.438 146 L N 0.212 121.315 121.223 -0.200 0.000 2.012 146 L HA -0.278 4.067 4.340 0.007 0.000 0.210 146 L C 2.785 179.558 176.870 -0.162 0.000 1.073 146 L CA 2.747 57.495 54.840 -0.154 0.000 0.748 146 L CB -1.322 40.705 42.059 -0.053 0.000 0.891 146 L HN 0.501 nan 8.230 nan 0.000 0.431 147 F N 1.563 121.351 119.950 -0.270 0.000 2.045 147 F HA -0.399 4.132 4.527 0.007 0.000 0.297 147 F C 2.849 178.523 175.800 -0.211 0.000 1.114 147 F CA 2.786 60.661 58.000 -0.209 0.000 1.207 147 F CB -0.743 38.131 39.000 -0.210 0.000 0.964 147 F HN 0.419 nan 8.300 nan 0.000 0.486 148 Q N 1.274 120.593 119.800 -0.802 0.000 2.133 148 Q HA -0.311 4.033 4.340 0.007 0.000 0.208 148 Q C 2.223 177.992 176.000 -0.385 0.000 0.991 148 Q CA 2.120 57.531 55.803 -0.654 0.000 0.867 148 Q CB -0.810 27.715 28.738 -0.356 0.000 0.911 148 Q HN 0.628 nan 8.270 nan 0.000 0.417 149 A N 1.607 124.219 122.820 -0.347 0.000 1.863 149 A HA -0.260 4.064 4.320 0.007 0.000 0.218 149 A C 2.142 179.619 177.584 -0.178 0.000 1.233 149 A CA 2.038 53.914 52.037 -0.268 0.000 0.655 149 A CB -1.215 17.654 19.000 -0.218 0.000 0.839 149 A HN 0.551 nan 8.150 nan 0.000 0.454 150 L N -0.789 120.329 121.223 -0.175 0.000 1.961 150 L HA -0.086 4.258 4.340 0.007 0.000 0.210 150 L C 2.150 178.933 176.870 -0.145 0.000 1.072 150 L CA 2.831 57.602 54.840 -0.116 0.000 0.749 150 L CB -0.781 41.243 42.059 -0.057 0.000 0.889 150 L HN 0.487 nan 8.230 nan 0.000 0.432 151 R N -0.429 119.892 120.500 -0.299 0.000 1.241 151 R HA 0.105 4.449 4.340 0.007 0.000 0.092 151 R C 2.156 178.337 176.300 -0.198 0.000 1.017 151 R CA 1.359 57.291 56.100 -0.280 0.000 1.983 151 R CB -1.055 28.965 30.300 -0.467 0.000 0.739 151 R HN 0.526 nan 8.270 nan 0.000 0.695 152 S N -1.241 114.302 115.700 -0.262 0.000 2.231 152 S HA -0.333 4.142 4.470 0.007 0.000 0.510 152 S C 1.741 176.386 174.600 0.075 0.000 0.966 152 S CA 2.306 60.494 58.200 -0.019 0.000 3.134 152 S CB -1.162 62.084 63.200 0.076 0.000 2.216 152 S HN 0.381 nan 8.310 nan 0.000 0.542 153 F N 0.843 120.717 119.950 -0.127 0.000 2.092 153 F HA 0.144 4.675 4.527 0.007 0.000 0.286 153 F C 3.051 178.799 175.800 -0.087 0.000 1.116 153 F CA 1.559 59.510 58.000 -0.082 0.000 1.185 153 F CB -1.565 37.393 39.000 -0.070 0.000 1.034 153 F HN 0.273 nan 8.300 nan 0.000 0.479 154 T N -0.772 113.868 114.554 0.143 0.000 2.665 154 T HA -0.216 4.139 4.350 0.007 0.000 0.268 154 T C -0.229 174.458 174.700 -0.021 0.000 1.035 154 T CA 1.662 63.779 62.100 0.029 0.000 1.151 154 T CB -0.920 67.938 68.868 -0.017 0.000 0.862 154 T HN 0.255 nan 8.240 nan 0.000 0.438 155 D N 0.576 120.951 120.400 -0.041 0.000 3.205 155 D HA -0.007 4.637 4.640 0.007 0.000 0.227 155 D C 0.998 177.261 176.300 -0.062 0.000 1.171 155 D CA 0.554 54.519 54.000 -0.059 0.000 0.929 155 D CB -1.341 39.430 40.800 -0.048 0.000 0.900 155 D HN 0.529 nan 8.370 nan 0.000 0.404 156 G N 0.897 109.665 108.800 -0.053 0.000 2.952 156 G HA2 -0.493 3.471 3.960 0.007 0.000 0.346 156 G HA3 -0.493 3.471 3.960 0.007 0.000 0.346 156 G C 1.273 176.144 174.900 -0.049 0.000 1.191 156 G CA 1.117 46.193 45.100 -0.040 0.000 0.961 156 G HN 0.450 nan 8.290 nan 0.000 0.588 157 M N 0.656 120.208 119.600 -0.080 0.000 2.095 157 M HA 0.265 4.749 4.480 0.007 0.000 0.257 157 M C 1.076 177.258 176.300 -0.196 0.000 1.089 157 M CA 2.100 57.300 55.300 -0.168 0.000 1.138 157 M CB -0.309 32.150 32.600 -0.236 0.000 1.303 157 M HN 1.245 nan 8.290 nan 0.000 0.422 158 S N -0.218 115.377 115.700 -0.174 0.000 2.467 158 S HA 0.390 4.864 4.470 0.007 0.000 0.320 158 S C -0.985 173.555 174.600 -0.099 0.000 0.940 158 S CA -0.934 57.193 58.200 -0.122 0.000 0.896 158 S CB 0.410 63.528 63.200 -0.136 0.000 1.172 158 S HN 0.327 nan 8.310 nan 0.000 0.450 159 L N 2.324 123.506 121.223 -0.068 0.000 2.869 159 L HA 0.447 4.791 4.340 0.007 0.000 0.320 159 L C 0.308 177.158 176.870 -0.033 0.000 1.306 159 L CA 0.351 55.160 54.840 -0.051 0.000 0.731 159 L CB 0.915 42.944 42.059 -0.049 0.000 1.123 159 L HN 0.962 nan 8.230 nan 0.000 0.553 160 T N 0.291 114.811 114.554 -0.057 0.000 2.571 160 T HA -0.092 4.263 4.350 0.007 0.000 0.239 160 T C 1.072 175.753 174.700 -0.032 0.000 1.092 160 T CA 1.690 63.744 62.100 -0.076 0.000 1.546 160 T CB -0.205 68.555 68.868 -0.180 0.000 1.090 160 T HN 0.668 nan 8.240 nan 0.000 0.510 161 K N 4.092 124.516 120.400 0.041 0.000 2.493 161 K HA 0.212 4.536 4.320 0.007 0.000 0.201 161 K C -1.255 175.443 176.600 0.164 0.000 1.355 161 K CA -0.174 56.178 56.287 0.108 0.000 0.953 161 K CB 0.111 32.709 32.500 0.162 0.000 1.316 161 K HN 0.295 nan 8.250 nan 0.000 0.522 162 P HA -0.156 nan 4.420 nan 0.000 0.225 162 P C 0.594 177.968 177.300 0.123 0.000 1.141 162 P CA 1.340 64.562 63.100 0.204 0.000 0.774 162 P CB -0.042 31.806 31.700 0.247 0.000 0.760 163 A N -0.242 122.623 122.820 0.075 0.000 1.836 163 A HA -0.252 4.072 4.320 0.007 0.000 0.215 163 A C 1.923 179.534 177.584 0.044 0.000 1.214 163 A CA 2.360 54.420 52.037 0.039 0.000 0.636 163 A CB -1.494 17.489 19.000 -0.029 0.000 0.847 163 A HN 0.055 nan 8.150 nan 0.000 0.451 164 M N -0.487 119.145 119.600 0.053 0.000 2.426 164 M HA -0.081 4.403 4.480 0.007 0.000 0.261 164 M C 1.752 178.099 176.300 0.078 0.000 1.068 164 M CA 0.875 56.235 55.300 0.101 0.000 1.066 164 M CB -1.299 31.398 32.600 0.162 0.000 1.399 164 M HN 0.316 nan 8.290 nan 0.000 0.449 165 V N 0.443 120.365 119.914 0.013 0.000 2.259 165 V HA -0.201 3.924 4.120 0.007 0.000 0.226 165 V C 1.988 178.046 176.094 -0.059 0.000 1.016 165 V CA 1.965 64.200 62.300 -0.109 0.000 1.000 165 V CB -0.379 31.274 31.823 -0.284 0.000 0.647 165 V HN 0.480 nan 8.190 nan 0.000 0.466 166 I N 0.452 121.000 120.570 -0.036 0.000 3.164 166 I HA -0.037 4.137 4.170 0.007 0.000 0.278 166 I C 1.689 177.798 176.117 -0.013 0.000 1.320 166 I CA 1.298 62.573 61.300 -0.042 0.000 1.422 166 I CB -1.270 36.699 38.000 -0.051 0.000 1.066 166 I HN 0.489 nan 8.210 nan 0.000 0.503 167 G N 0.908 109.714 108.800 0.010 0.000 2.707 167 G HA2 -0.253 3.711 3.960 0.007 0.000 0.192 167 G HA3 -0.253 3.711 3.960 0.007 0.000 0.192 167 G C 1.169 176.060 174.900 -0.015 0.000 1.471 167 G CA 0.471 45.558 45.100 -0.021 0.000 0.865 167 G HN 0.289 nan 8.290 nan 0.000 0.529 168 F N 0.467 120.404 119.950 -0.022 0.000 2.147 168 F HA -0.127 4.405 4.527 0.007 0.000 0.301 168 F C 2.687 178.469 175.800 -0.029 0.000 1.084 168 F CA 0.819 58.805 58.000 -0.022 0.000 1.268 168 F CB -0.081 38.909 39.000 -0.018 0.000 1.009 168 F HN -0.012 nan 8.300 nan 0.000 0.486 169 I N -0.521 120.139 120.570 0.151 0.000 2.202 169 I HA -0.161 4.013 4.170 0.007 0.000 0.242 169 I C 2.748 178.886 176.117 0.034 0.000 1.091 169 I CA 1.487 62.823 61.300 0.060 0.000 1.368 169 I CB -1.992 35.999 38.000 -0.016 0.000 1.058 169 I HN 0.142 nan 8.210 nan 0.000 0.410 170 G N 1.942 110.746 108.800 0.005 0.000 2.587 170 G HA2 -0.291 3.673 3.960 0.007 0.000 0.217 170 G HA3 -0.291 3.673 3.960 0.007 0.000 0.217 170 G C 1.798 176.699 174.900 0.001 0.000 1.240 170 G CA 1.192 46.285 45.100 -0.012 0.000 0.794 170 G HN 0.481 nan 8.290 nan 0.000 0.580 171 L N -0.067 121.145 121.223 -0.018 0.000 2.034 171 L HA -0.140 4.205 4.340 0.007 0.000 0.217 171 L C 2.535 179.411 176.870 0.010 0.000 1.077 171 L CA 1.910 56.731 54.840 -0.031 0.000 0.769 171 L CB -0.517 41.496 42.059 -0.077 0.000 0.890 171 L HN 0.252 nan 8.230 nan 0.000 0.435 172 L N 0.443 121.696 121.223 0.049 0.000 1.941 172 L HA -0.290 4.054 4.340 0.007 0.000 0.224 172 L C 2.692 179.598 176.870 0.060 0.000 1.081 172 L CA 2.764 57.643 54.840 0.066 0.000 0.784 172 L CB -1.068 41.041 42.059 0.085 0.000 0.894 172 L HN 0.503 nan 8.230 nan 0.000 0.436 173 L N 0.081 121.343 121.223 0.066 0.000 1.997 173 L HA -0.386 3.959 4.340 0.007 0.000 0.227 173 L C 2.372 179.289 176.870 0.077 0.000 1.087 173 L CA 2.299 57.189 54.840 0.084 0.000 0.797 173 L CB -1.186 40.935 42.059 0.104 0.000 0.902 173 L HN 0.495 nan 8.230 nan 0.000 0.441 174 N N -0.044 118.688 118.700 0.052 0.000 2.106 174 N HA -0.303 4.441 4.740 0.007 0.000 0.200 174 N C 1.853 177.407 175.510 0.073 0.000 1.014 174 N CA 2.019 55.095 53.050 0.043 0.000 0.891 174 N CB -0.314 38.181 38.487 0.013 0.000 1.069 174 N HN 0.269 nan 8.380 nan 0.000 0.490 175 I N 1.171 121.781 120.570 0.067 0.000 2.109 175 I HA -0.305 3.870 4.170 0.007 0.000 0.233 175 I C -0.679 175.538 176.117 0.166 0.000 1.005 175 I CA 1.792 63.147 61.300 0.091 0.000 1.294 175 I CB -1.572 36.463 38.000 0.057 0.000 1.005 175 I HN 0.274 nan 8.210 nan 0.000 0.392 176 P HA -0.149 nan 4.420 nan 0.000 0.217 176 P C 1.919 179.443 177.300 0.373 0.000 1.150 176 P CA 1.476 64.770 63.100 0.323 0.000 0.832 176 P CB -0.133 31.718 31.700 0.252 0.000 0.787 177 L N 0.134 121.500 121.223 0.239 0.000 2.081 177 L HA -0.153 4.192 4.340 0.007 0.000 0.212 177 L C 2.374 179.404 176.870 0.267 0.000 1.080 177 L CA 1.711 56.675 54.840 0.207 0.000 0.754 177 L CB -1.992 40.091 42.059 0.039 0.000 0.893 177 L HN 0.100 nan 8.230 nan 0.000 0.433 178 N N -1.040 117.789 118.700 0.215 0.000 2.048 178 N HA -0.233 4.511 4.740 0.007 0.000 0.193 178 N C 1.541 177.211 175.510 0.265 0.000 1.061 178 N CA 1.479 54.654 53.050 0.209 0.000 0.849 178 N CB -0.448 38.135 38.487 0.160 0.000 1.044 178 N HN 0.367 nan 8.380 nan 0.000 0.429 179 W N 2.852 124.212 121.300 0.099 0.000 2.312 179 W HA -0.306 4.358 4.660 0.007 0.000 0.351 179 W C 2.246 178.784 176.519 0.032 0.000 1.454 179 W CA 2.204 59.588 57.345 0.065 0.000 1.340 179 W CB -1.164 28.323 29.460 0.045 0.000 1.070 179 W HN 0.220 nan 8.180 nan 0.000 0.472 180 I N -0.876 119.434 120.570 -0.433 0.000 2.248 180 I HA -0.333 3.841 4.170 0.007 0.000 0.248 180 I C 2.232 177.991 176.117 -0.597 0.000 1.107 180 I CA 2.175 62.958 61.300 -0.863 0.000 1.373 180 I CB -0.458 37.221 38.000 -0.535 0.000 1.055 180 I HN 0.112 nan 8.210 nan 0.000 0.418 181 F N 0.024 119.863 119.950 -0.186 0.000 2.188 181 F HA -0.009 4.522 4.527 0.007 0.000 0.289 181 F C 2.307 178.076 175.800 -0.051 0.000 1.082 181 F CA 1.132 59.068 58.000 -0.107 0.000 1.282 181 F CB -0.806 38.152 39.000 -0.070 0.000 1.060 181 F HN -0.243 nan 8.300 nan 0.000 0.493 182 V N -1.177 118.838 119.914 0.167 0.000 2.764 182 V HA -0.321 3.803 4.120 0.007 0.000 0.261 182 V C 1.119 177.295 176.094 0.136 0.000 1.108 182 V CA 2.451 64.826 62.300 0.124 0.000 1.129 182 V CB -0.935 30.964 31.823 0.127 0.000 0.701 182 V HN 0.649 nan 8.190 nan 0.000 0.495 183 Y N -2.535 117.688 120.300 -0.129 0.000 3.151 183 Y HA 0.165 4.720 4.550 0.007 0.000 0.174 183 Y C 2.155 177.821 175.900 -0.390 0.000 1.019 183 Y CA 0.451 58.434 58.100 -0.194 0.000 1.749 183 Y CB -0.260 38.131 38.460 -0.114 0.000 1.366 183 Y HN 0.098 nan 8.280 nan 0.000 0.326 184 G N 2.711 111.184 108.800 -0.545 0.000 3.129 184 G HA2 -0.458 3.506 3.960 0.007 0.000 0.333 184 G HA3 -0.458 3.506 3.960 0.007 0.000 0.333 184 G C 0.393 174.618 174.900 -1.126 0.000 1.524 184 G CA 1.836 46.245 45.100 -1.150 0.000 1.574 184 G HN 0.438 nan 8.290 nan 0.000 0.870 185 K N -1.643 118.205 120.400 -0.919 0.000 6.703 185 K HA -0.130 4.194 4.320 0.007 0.000 0.800 185 K C -0.746 175.392 176.600 -0.770 0.000 2.378 185 K CA 1.090 56.936 56.287 -0.736 0.000 1.724 185 K CB -1.572 30.562 32.500 -0.610 0.000 2.267 185 K HN 0.816 nan 8.250 nan 0.000 0.261 186 F N 2.314 122.004 119.950 -0.432 0.000 2.560 186 F HA 0.188 4.719 4.527 0.007 0.000 0.340 186 F C 1.117 176.762 175.800 -0.259 0.000 1.290 186 F CA -0.054 57.758 58.000 -0.313 0.000 0.986 186 F CB 1.207 40.013 39.000 -0.322 0.000 1.428 186 F HN 0.745 nan 8.300 nan 0.000 0.496 187 G N 0.715 109.460 108.800 -0.092 0.000 3.751 187 G HA2 0.398 4.363 3.960 0.007 0.000 0.216 187 G HA3 0.398 4.363 3.960 0.007 0.000 0.216 187 G C -0.389 174.440 174.900 -0.118 0.000 0.911 187 G CA 0.360 45.409 45.100 -0.086 0.000 0.869 187 G HN 0.781 nan 8.290 nan 0.000 0.462 188 A N 0.088 122.771 122.820 -0.228 0.000 2.590 188 A HA 0.660 4.984 4.320 0.007 0.000 0.309 188 A C -3.480 173.925 177.584 -0.299 0.000 1.039 188 A CA -0.551 51.370 52.037 -0.193 0.000 0.824 188 A CB 1.604 20.552 19.000 -0.087 0.000 1.247 188 A HN 0.264 nan 8.150 nan 0.000 0.394 189 P HA 0.609 nan 4.420 nan 0.000 0.300 189 P C -0.882 176.429 177.300 0.019 0.000 1.326 189 P CA 0.021 63.041 63.100 -0.133 0.000 0.844 189 P CB 1.932 33.567 31.700 -0.108 0.000 0.992 190 E N 2.030 122.265 120.200 0.059 0.000 2.518 190 E HA 0.508 4.862 4.350 0.007 0.000 0.241 190 E C -0.324 176.302 176.600 0.042 0.000 0.899 190 E CA -0.888 55.552 56.400 0.067 0.000 0.888 190 E CB 0.484 30.239 29.700 0.091 0.000 1.426 190 E HN 0.282 nan 8.360 nan 0.000 0.401 191 L N -0.850 120.379 121.223 0.010 0.000 2.267 191 L HA 0.583 4.927 4.340 0.007 0.000 0.264 191 L C 1.240 178.105 176.870 -0.009 0.000 1.021 191 L CA 0.092 54.912 54.840 -0.033 0.000 0.861 191 L CB 0.995 43.033 42.059 -0.035 0.000 1.443 191 L HN 0.568 nan 8.230 nan 0.000 0.475 192 G N 0.122 108.912 108.800 -0.017 0.000 2.639 192 G HA2 -0.196 3.768 3.960 0.007 0.000 0.216 192 G HA3 -0.196 3.768 3.960 0.007 0.000 0.216 192 G C 1.117 176.027 174.900 0.017 0.000 1.267 192 G CA 0.858 45.964 45.100 0.009 0.000 0.801 192 G HN 0.985 nan 8.290 nan 0.000 0.592 193 G N 0.159 108.967 108.800 0.013 0.000 2.476 193 G HA2 -0.203 3.761 3.960 0.007 0.000 0.218 193 G HA3 -0.203 3.761 3.960 0.007 0.000 0.218 193 G C 1.826 176.712 174.900 -0.023 0.000 1.164 193 G CA 1.870 46.975 45.100 0.010 0.000 0.768 193 G HN 0.476 nan 8.290 nan 0.000 0.560 194 V N 1.381 121.279 119.914 -0.027 0.000 2.594 194 V HA -0.030 4.095 4.120 0.007 0.000 0.253 194 V C 2.871 178.946 176.094 -0.031 0.000 1.069 194 V CA 1.698 63.966 62.300 -0.053 0.000 1.082 194 V CB -1.225 30.587 31.823 -0.019 0.000 0.680 194 V HN 0.436 nan 8.190 nan 0.000 0.469 195 G N 0.477 109.282 108.800 0.008 0.000 2.607 195 G HA2 -0.258 3.706 3.960 0.007 0.000 0.215 195 G HA3 -0.258 3.706 3.960 0.007 0.000 0.215 195 G C 1.912 176.823 174.900 0.019 0.000 1.275 195 G CA 1.177 46.302 45.100 0.041 0.000 0.842 195 G HN 0.655 nan 8.290 nan 0.000 0.555 196 C N 1.180 120.496 119.300 0.027 0.000 2.391 196 C HA -0.045 4.419 4.460 0.007 0.000 0.276 196 C C 2.916 177.901 174.990 -0.009 0.000 1.191 196 C CA 1.249 60.281 59.018 0.023 0.000 1.808 196 C CB -1.498 26.265 27.740 0.039 0.000 2.095 196 C HN 0.460 nan 8.230 nan 0.000 0.478 197 G N 0.457 109.234 108.800 -0.039 0.000 2.484 197 G HA2 -0.094 3.871 3.960 0.007 0.000 0.215 197 G HA3 -0.094 3.871 3.960 0.007 0.000 0.215 197 G C 1.715 176.545 174.900 -0.116 0.000 1.219 197 G CA 1.485 46.528 45.100 -0.096 0.000 0.791 197 G HN 0.527 nan 8.290 nan 0.000 0.550 198 V N 1.881 121.714 119.914 -0.135 0.000 2.282 198 V HA -0.234 3.891 4.120 0.007 0.000 0.249 198 V C 3.406 179.378 176.094 -0.204 0.000 1.057 198 V CA 2.325 64.504 62.300 -0.202 0.000 1.032 198 V CB -1.020 30.680 31.823 -0.206 0.000 0.645 198 V HN 0.519 nan 8.190 nan 0.000 0.447 199 A N -0.552 122.198 122.820 -0.117 0.000 1.958 199 A HA -0.317 4.007 4.320 0.007 0.000 0.221 199 A C 2.361 179.910 177.584 -0.059 0.000 1.178 199 A CA 2.826 54.816 52.037 -0.078 0.000 0.642 199 A CB -1.084 17.912 19.000 -0.008 0.000 0.816 199 A HN 0.555 nan 8.150 nan 0.000 0.453 200 T N 0.222 114.751 114.554 -0.041 0.000 2.708 200 T HA -0.033 4.321 4.350 0.007 0.000 0.266 200 T C 2.240 176.970 174.700 0.051 0.000 1.037 200 T CA 1.682 63.782 62.100 0.001 0.000 1.146 200 T CB -0.558 68.312 68.868 0.002 0.000 0.865 200 T HN 0.674 nan 8.240 nan 0.000 0.435 201 A N 1.378 124.206 122.820 0.014 0.000 1.917 201 A HA -0.103 4.222 4.320 0.007 0.000 0.219 201 A C 2.252 179.912 177.584 0.127 0.000 1.182 201 A CA 1.523 53.625 52.037 0.108 0.000 0.633 201 A CB -0.914 18.075 19.000 -0.018 0.000 0.819 201 A HN 0.564 nan 8.150 nan 0.000 0.448 202 I N -0.331 120.217 120.570 -0.037 0.000 2.614 202 I HA -0.185 3.990 4.170 0.007 0.000 0.258 202 I C 2.128 178.339 176.117 0.156 0.000 1.189 202 I CA 0.565 61.841 61.300 -0.041 0.000 1.462 202 I CB -0.246 37.643 38.000 -0.185 0.000 1.092 202 I HN 0.171 nan 8.210 nan 0.000 0.442 203 V N 0.929 120.907 119.914 0.108 0.000 2.221 203 V HA -0.318 3.806 4.120 0.007 0.000 0.242 203 V C 2.352 178.489 176.094 0.071 0.000 1.041 203 V CA 2.212 64.559 62.300 0.079 0.000 0.995 203 V CB -1.137 30.713 31.823 0.044 0.000 0.635 203 V HN 0.532 nan 8.190 nan 0.000 0.448 204 Y N -0.305 120.005 120.300 0.017 0.000 2.538 204 Y HA -0.267 4.288 4.550 0.008 0.000 0.287 204 Y C 2.038 177.970 175.900 0.054 0.000 1.157 204 Y CA 1.162 59.267 58.100 0.008 0.000 1.338 204 Y CB -0.769 37.739 38.460 0.080 0.000 0.970 204 Y HN 0.413 nan 8.280 nan 0.000 0.564 205 W N 2.443 123.369 121.300 -0.623 0.000 2.381 205 W HA -0.204 4.460 4.660 0.007 0.000 0.323 205 W C 2.547 178.855 176.519 -0.352 0.000 1.194 205 W CA 3.133 60.106 57.345 -0.620 0.000 1.296 205 W CB -0.868 28.364 29.460 -0.379 0.000 1.175 205 W HN 0.227 nan 8.180 nan 0.000 0.465 206 I N -0.287 120.130 120.570 -0.256 0.000 2.185 206 I HA -0.405 3.770 4.170 0.007 0.000 0.246 206 I C 2.220 178.077 176.117 -0.432 0.000 1.088 206 I CA 2.452 63.465 61.300 -0.479 0.000 1.347 206 I CB -1.067 36.853 38.000 -0.132 0.000 1.041 206 I HN 0.189 nan 8.210 nan 0.000 0.415 207 M N 1.465 120.854 119.600 -0.353 0.000 2.073 207 M HA -0.186 4.298 4.480 0.007 0.000 0.258 207 M C 2.578 178.772 176.300 -0.176 0.000 1.070 207 M CA 2.540 57.585 55.300 -0.424 0.000 1.103 207 M CB -0.792 31.342 32.600 -0.776 0.000 1.321 207 M HN 0.518 nan 8.290 nan 0.000 0.405 208 L N 0.471 121.576 121.223 -0.197 0.000 2.021 208 L HA -0.239 4.106 4.340 0.007 0.000 0.215 208 L C 2.433 179.114 176.870 -0.315 0.000 1.074 208 L CA 1.464 56.191 54.840 -0.188 0.000 0.760 208 L CB -0.721 41.189 42.059 -0.248 0.000 0.889 208 L HN 0.332 nan 8.230 nan 0.000 0.433 209 L N 0.274 121.229 121.223 -0.448 0.000 1.976 209 L HA -0.275 4.070 4.340 0.007 0.000 0.223 209 L C 2.681 179.380 176.870 -0.285 0.000 1.081 209 L CA 2.424 57.002 54.840 -0.437 0.000 0.784 209 L CB -1.038 40.631 42.059 -0.651 0.000 0.896 209 L HN 0.454 nan 8.230 nan 0.000 0.438 210 L N -0.362 120.684 121.223 -0.295 0.000 2.079 210 L HA -0.205 4.139 4.340 0.007 0.000 0.210 210 L C 2.573 179.087 176.870 -0.594 0.000 1.081 210 L CA 1.183 55.902 54.840 -0.202 0.000 0.752 210 L CB -2.311 39.746 42.059 -0.004 0.000 0.896 210 L HN 0.382 nan 8.230 nan 0.000 0.433 211 L N 0.640 121.235 121.223 -1.046 0.000 1.924 211 L HA -0.234 4.111 4.340 0.007 0.000 0.237 211 L C 2.488 178.871 176.870 -0.811 0.000 1.090 211 L CA 1.770 55.501 54.840 -1.849 0.000 0.829 211 L CB -1.371 40.269 42.059 -0.697 0.000 0.903 211 L HN 0.162 nan 8.230 nan 0.000 0.430 212 L N -0.884 120.133 121.223 -0.343 0.000 2.026 212 L HA -0.306 4.038 4.340 0.007 0.000 0.231 212 L C 2.089 178.921 176.870 -0.063 0.000 1.095 212 L CA 2.481 57.241 54.840 -0.134 0.000 0.810 212 L CB -1.121 40.886 42.059 -0.086 0.000 0.909 212 L HN 0.526 nan 8.230 nan 0.000 0.444 213 F N -0.436 119.434 119.950 -0.133 0.000 2.187 213 F HA -0.395 4.136 4.527 0.007 0.000 0.307 213 F C 2.281 178.164 175.800 0.139 0.000 1.337 213 F CA 2.376 60.369 58.000 -0.012 0.000 1.245 213 F CB -1.213 37.769 39.000 -0.031 0.000 0.909 213 F HN 0.154 nan 8.300 nan 0.000 0.578 214 Y N -0.656 119.841 120.300 0.328 0.000 2.321 214 Y HA -0.343 4.212 4.550 0.007 0.000 0.281 214 Y C 2.073 178.091 175.900 0.195 0.000 1.200 214 Y CA 0.911 59.175 58.100 0.273 0.000 1.269 214 Y CB -0.287 38.403 38.460 0.383 0.000 0.972 214 Y HN 0.294 nan 8.280 nan 0.000 0.550 215 I N -1.251 119.538 120.570 0.365 0.000 2.490 215 I HA -0.151 4.023 4.170 0.007 0.000 0.234 215 I C 1.883 178.041 176.117 0.068 0.000 1.066 215 I CA 1.131 62.598 61.300 0.279 0.000 1.405 215 I CB -0.691 37.595 38.000 0.476 0.000 1.191 215 I HN -0.170 nan 8.210 nan 0.000 0.433 216 V N 0.103 120.026 119.914 0.015 0.000 3.241 216 V HA -0.155 3.969 4.120 0.007 0.000 0.269 216 V C 2.304 178.333 176.094 -0.108 0.000 1.151 216 V CA 1.835 64.110 62.300 -0.042 0.000 1.158 216 V CB -1.453 30.341 31.823 -0.049 0.000 0.764 216 V HN 0.581 nan 8.190 nan 0.000 0.508 217 T N -1.082 113.370 114.554 -0.171 0.000 3.010 217 T HA -0.054 4.300 4.350 0.007 0.000 0.252 217 T C 1.208 175.791 174.700 -0.195 0.000 1.047 217 T CA 0.998 62.941 62.100 -0.261 0.000 1.140 217 T CB -0.217 68.328 68.868 -0.538 0.000 0.885 217 T HN 0.518 nan 8.240 nan 0.000 0.464 218 S N 1.655 117.259 115.700 -0.160 0.000 3.244 218 S HA -0.220 4.255 4.470 0.007 0.000 0.291 218 S C 1.016 175.510 174.600 -0.177 0.000 0.833 218 S CA 0.801 58.901 58.200 -0.167 0.000 1.348 218 S CB -1.071 62.035 63.200 -0.156 0.000 0.910 218 S HN 0.728 nan 8.310 nan 0.000 0.461 219 K N 2.247 122.525 120.400 -0.203 0.000 2.374 219 K HA -0.220 4.105 4.320 0.007 0.000 0.202 219 K C 1.756 178.286 176.600 -0.117 0.000 1.044 219 K CA 2.234 58.430 56.287 -0.151 0.000 0.933 219 K CB -0.466 31.946 32.500 -0.146 0.000 0.745 219 K HN 0.863 nan 8.250 nan 0.000 0.474 220 R N -0.729 119.692 120.500 -0.131 0.000 2.287 220 R HA 0.311 4.655 4.340 0.007 0.000 0.197 220 R C -0.112 176.135 176.300 -0.088 0.000 0.900 220 R CA -0.088 55.956 56.100 -0.095 0.000 1.052 220 R CB -0.002 30.242 30.300 -0.094 0.000 1.117 220 R HN 0.042 nan 8.270 nan 0.000 0.568 221 L N -0.865 120.267 121.223 -0.151 0.000 2.250 221 L HA 0.754 5.098 4.340 0.007 0.000 0.252 221 L C 0.168 176.862 176.870 -0.294 0.000 1.054 221 L CA -0.717 53.973 54.840 -0.250 0.000 0.856 221 L CB 1.407 43.188 42.059 -0.464 0.000 1.443 221 L HN 0.024 nan 8.230 nan 0.000 0.427 222 A N -1.704 120.848 122.820 -0.448 0.000 2.290 222 A HA 0.351 4.676 4.320 0.007 0.000 0.204 222 A C -0.277 177.166 177.584 -0.235 0.000 2.001 222 A CA 0.321 52.253 52.037 -0.176 0.000 1.643 222 A CB -0.517 18.516 19.000 0.055 0.000 1.293 222 A HN 0.978 nan 8.150 nan 0.000 0.474 223 H N 0.174 119.243 119.070 -0.002 0.000 2.151 223 H HA -0.124 4.437 4.556 0.007 0.000 0.329 223 H C 0.525 175.883 175.328 0.050 0.000 0.945 223 H CA 0.712 56.770 56.048 0.016 0.000 1.093 223 H CB -2.832 26.946 29.762 0.028 0.000 1.568 223 H HN 0.893 nan 8.280 nan 0.000 0.360 224 V N -1.941 118.023 119.914 0.083 0.000 4.263 224 V HA 0.525 4.649 4.120 0.007 0.000 0.280 224 V C 1.111 177.285 176.094 0.134 0.000 1.327 224 V CA -0.577 61.773 62.300 0.082 0.000 0.863 224 V CB 1.163 33.007 31.823 0.036 0.000 1.289 224 V HN 0.378 nan 8.190 nan 0.000 0.450 225 K N -1.034 119.473 120.400 0.177 0.000 2.488 225 K HA 0.796 5.121 4.320 0.007 0.000 0.255 225 K C -0.319 176.383 176.600 0.169 0.000 1.036 225 K CA -0.121 56.354 56.287 0.314 0.000 0.990 225 K CB 1.212 33.830 32.500 0.196 0.000 1.304 225 K HN 0.525 nan 8.250 nan 0.000 0.505 226 V N -2.321 117.688 119.914 0.159 0.000 7.071 226 V HA -0.052 4.072 4.120 0.007 0.000 0.058 226 V C -1.372 174.764 176.094 0.070 0.000 0.854 226 V CA -0.291 62.065 62.300 0.093 0.000 0.663 226 V CB -0.598 31.319 31.823 0.157 0.000 0.655 226 V HN 0.629 nan 8.190 nan 0.000 0.762 227 F N 3.823 123.775 119.950 0.003 0.000 2.411 227 F HA 0.599 5.131 4.527 0.007 0.000 0.355 227 F C 0.539 176.353 175.800 0.023 0.000 1.117 227 F CA 0.030 58.039 58.000 0.015 0.000 1.139 227 F CB 0.932 39.928 39.000 -0.006 0.000 1.120 227 F HN 0.448 nan 8.300 nan 0.000 0.493 228 E N 1.561 121.917 120.200 0.261 0.000 2.404 228 E HA 0.816 5.170 4.350 0.007 0.000 0.264 228 E C -1.149 175.771 176.600 0.533 0.000 0.946 228 E CA -0.938 55.833 56.400 0.619 0.000 0.806 228 E CB 2.440 32.504 29.700 0.607 0.000 1.334 228 E HN 0.478 nan 8.360 nan 0.000 0.429 229 T N -2.414 112.456 114.554 0.525 0.000 2.665 229 T HA 0.425 4.780 4.350 0.007 0.000 0.303 229 T C 0.067 174.885 174.700 0.197 0.000 1.334 229 T CA -0.745 61.541 62.100 0.309 0.000 1.011 229 T CB 0.117 69.166 68.868 0.303 0.000 1.573 229 T HN 0.510 nan 8.240 nan 0.000 0.492 230 F N 0.426 120.350 119.950 -0.044 0.000 1.996 230 F HA 0.764 5.295 4.527 0.007 0.000 0.237 230 F C 0.521 176.260 175.800 -0.102 0.000 1.004 230 F CA -0.201 57.777 58.000 -0.035 0.000 1.200 230 F CB -0.689 38.291 39.000 -0.033 0.000 1.887 230 F HN 0.959 nan 8.300 nan 0.000 0.532 231 H N -1.583 116.999 119.070 -0.814 0.000 2.898 231 H HA 0.174 4.734 4.556 0.007 0.000 0.259 231 H C -0.424 174.668 175.328 -0.392 0.000 1.324 231 H CA -0.211 55.327 56.048 -0.849 0.000 1.474 231 H CB 1.304 30.777 29.762 -0.480 0.000 1.873 231 H HN 0.608 nan 8.280 nan 0.000 0.482 232 K N 1.505 121.829 120.400 -0.126 0.000 2.485 232 K HA 0.304 4.628 4.320 0.007 0.000 0.200 232 K C -1.849 174.710 176.600 -0.068 0.000 1.352 232 K CA 0.550 56.815 56.287 -0.037 0.000 0.953 232 K CB -0.356 32.155 32.500 0.018 0.000 1.387 232 K HN 0.227 nan 8.250 nan 0.000 0.512 233 P HA 0.065 nan 4.420 nan 0.000 0.220 233 P C 0.951 178.138 177.300 -0.189 0.000 1.154 233 P CA 0.784 63.819 63.100 -0.108 0.000 0.830 233 P CB 0.277 31.929 31.700 -0.079 0.000 0.803 234 Q N -0.354 119.244 119.800 -0.337 0.000 2.230 234 Q HA -0.035 4.309 4.340 0.007 0.000 0.202 234 Q C -0.850 174.981 176.000 -0.283 0.000 0.963 234 Q CA 1.481 56.987 55.803 -0.494 0.000 0.866 234 Q CB -1.127 26.904 28.738 -1.179 0.000 0.931 234 Q HN 0.216 nan 8.270 nan 0.000 0.452 235 P HA -0.020 nan 4.420 nan 0.000 0.245 235 P C 0.120 177.348 177.300 -0.120 0.000 1.212 235 P CA 0.898 63.937 63.100 -0.103 0.000 0.774 235 P CB 0.175 31.842 31.700 -0.056 0.000 0.999 236 K N 0.026 120.345 120.400 -0.135 0.000 2.335 236 K HA 0.019 4.343 4.320 0.007 0.000 0.195 236 K C 1.787 178.318 176.600 -0.116 0.000 1.058 236 K CA 0.382 56.590 56.287 -0.132 0.000 0.988 236 K CB 0.244 32.675 32.500 -0.115 0.000 0.880 236 K HN -0.075 nan 8.250 nan 0.000 0.513 237 E N 0.163 120.286 120.200 -0.128 0.000 2.435 237 E HA -0.080 4.275 4.350 0.007 0.000 0.195 237 E C 1.221 177.781 176.600 -0.067 0.000 1.029 237 E CA 0.290 56.623 56.400 -0.112 0.000 0.865 237 E CB 0.307 29.912 29.700 -0.159 0.000 0.833 237 E HN 0.137 nan 8.360 nan 0.000 0.510 238 L N 0.554 121.745 121.223 -0.052 0.000 2.341 238 L HA 0.068 4.413 4.340 0.007 0.000 0.214 238 L C 1.825 178.799 176.870 0.174 0.000 1.115 238 L CA 0.877 55.754 54.840 0.061 0.000 0.820 238 L CB 0.066 42.159 42.059 0.058 0.000 0.944 238 L HN 0.238 nan 8.230 nan 0.000 0.452 239 I N -1.373 119.181 120.570 -0.027 0.000 3.291 239 I HA -0.129 4.045 4.170 0.007 0.000 0.279 239 I C 2.374 178.506 176.117 0.026 0.000 1.294 239 I CA 0.525 61.753 61.300 -0.120 0.000 1.428 239 I CB -0.127 37.736 38.000 -0.228 0.000 1.070 239 I HN 0.223 nan 8.210 nan 0.000 0.478 240 R N 0.351 120.871 120.500 0.032 0.000 2.191 240 R HA 0.099 4.443 4.340 0.007 0.000 0.196 240 R C 2.054 178.381 176.300 0.045 0.000 0.991 240 R CA 0.228 56.335 56.100 0.013 0.000 1.075 240 R CB 0.227 30.507 30.300 -0.033 0.000 1.040 240 R HN 0.151 nan 8.270 nan 0.000 0.526 241 L N 0.296 121.557 121.223 0.064 0.000 2.265 241 L HA -0.079 4.266 4.340 0.007 0.000 0.215 241 L C 1.490 178.402 176.870 0.070 0.000 1.117 241 L CA 1.512 56.376 54.840 0.039 0.000 0.782 241 L CB -0.292 41.793 42.059 0.042 0.000 0.914 241 L HN 0.131 nan 8.230 nan 0.000 0.441 242 F N -0.710 119.217 119.950 -0.039 0.000 2.148 242 F HA 0.064 4.595 4.527 0.007 0.000 0.285 242 F C 1.828 177.635 175.800 0.012 0.000 1.092 242 F CA 0.357 58.361 58.000 0.007 0.000 1.218 242 F CB -0.149 38.844 39.000 -0.011 0.000 1.059 242 F HN -0.244 nan 8.300 nan 0.000 0.490 243 R N 1.695 122.291 120.500 0.159 0.000 4.510 243 R HA 0.046 4.390 4.340 0.007 0.000 0.170 243 R C 0.388 176.691 176.300 0.005 0.000 1.906 243 R CA 0.468 56.590 56.100 0.037 0.000 1.492 243 R CB -0.769 29.512 30.300 -0.031 0.000 1.383 243 R HN 0.477 nan 8.270 nan 0.000 0.823 244 L N -1.934 119.291 121.223 0.003 0.000 1.355 244 L HA 0.088 4.433 4.340 0.007 0.000 0.124 244 L C 1.097 177.911 176.870 -0.094 0.000 1.354 244 L CA 1.180 55.978 54.840 -0.071 0.000 1.228 244 L CB -0.800 41.224 42.059 -0.058 0.000 2.529 244 L HN 0.453 nan 8.230 nan 0.000 0.476 245 G N -0.245 108.517 108.800 -0.065 0.000 2.551 245 G HA2 -0.180 3.784 3.960 0.007 0.000 0.216 245 G HA3 -0.180 3.784 3.960 0.007 0.000 0.216 245 G C 1.175 176.009 174.900 -0.110 0.000 1.137 245 G CA 0.737 45.765 45.100 -0.120 0.000 0.798 245 G HN 0.364 nan 8.290 nan 0.000 0.536 246 F N 2.263 122.100 119.950 -0.189 0.000 2.113 246 F HA 0.073 4.604 4.527 0.007 0.000 0.297 246 F C -0.117 175.540 175.800 -0.239 0.000 1.103 246 F CA 0.915 58.808 58.000 -0.177 0.000 1.248 246 F CB -0.489 38.473 39.000 -0.063 0.000 0.999 246 F HN 0.069 nan 8.300 nan 0.000 0.475 247 P HA -0.169 nan 4.420 nan 0.000 0.221 247 P C 1.638 178.902 177.300 -0.059 0.000 1.145 247 P CA 2.057 65.023 63.100 -0.222 0.000 0.795 247 P CB -0.174 31.466 31.700 -0.100 0.000 0.775 248 V N -3.590 116.325 119.914 0.001 0.000 2.436 248 V HA 0.065 4.189 4.120 0.007 0.000 0.240 248 V C 2.233 178.417 176.094 0.149 0.000 1.040 248 V CA 1.089 63.530 62.300 0.235 0.000 1.052 248 V CB -1.912 30.002 31.823 0.152 0.000 0.707 248 V HN 0.004 nan 8.190 nan 0.000 0.469 249 A N 1.524 124.317 122.820 -0.044 0.000 1.873 249 A HA -0.253 4.071 4.320 0.007 0.000 0.219 249 A C 2.536 180.112 177.584 -0.013 0.000 1.269 249 A CA 3.941 55.922 52.037 -0.092 0.000 0.671 249 A CB -1.542 17.299 19.000 -0.264 0.000 0.842 249 A HN 1.102 nan 8.150 nan 0.000 0.460 250 A N -0.653 122.055 122.820 -0.186 0.000 1.865 250 A HA 0.152 4.476 4.320 0.007 0.000 0.217 250 A C 2.491 180.214 177.584 0.233 0.000 1.191 250 A CA 2.798 54.796 52.037 -0.065 0.000 0.623 250 A CB -1.482 17.290 19.000 -0.379 0.000 0.826 250 A HN 1.526 nan 8.150 nan 0.000 0.444 251 A N -0.118 122.910 122.820 0.347 0.000 2.766 251 A HA -0.222 4.102 4.320 0.007 0.000 0.199 251 A C 2.019 179.593 177.584 -0.016 0.000 1.073 251 A CA 1.763 54.044 52.037 0.407 0.000 1.016 251 A CB -1.282 18.266 19.000 0.913 0.000 0.765 251 A HN 0.653 nan 8.150 nan 0.000 0.562 252 L N -1.977 119.313 121.223 0.113 0.000 2.085 252 L HA -0.246 4.098 4.340 0.007 0.000 0.218 252 L C 2.436 179.175 176.870 -0.218 0.000 1.080 252 L CA 2.490 57.315 54.840 -0.025 0.000 0.776 252 L CB -1.023 41.177 42.059 0.235 0.000 0.891 252 L HN 0.608 nan 8.230 nan 0.000 0.437 253 F N -2.661 117.267 119.950 -0.036 0.000 2.383 253 F HA -0.085 4.446 4.527 0.007 0.000 0.287 253 F C 2.222 177.987 175.800 -0.059 0.000 1.069 253 F CA 0.429 58.390 58.000 -0.065 0.000 1.402 253 F CB -0.526 38.444 39.000 -0.050 0.000 1.116 253 F HN -0.096 nan 8.300 nan 0.000 0.549 254 F N 1.887 121.838 119.950 0.001 0.000 2.171 254 F HA -0.228 4.303 4.527 0.006 0.000 0.300 254 F C 2.582 178.280 175.800 -0.169 0.000 1.090 254 F CA 1.869 59.821 58.000 -0.081 0.000 1.293 254 F CB -0.268 38.676 39.000 -0.094 0.000 1.013 254 F HN 0.102 nan 8.300 nan 0.000 0.486 255 E N -0.137 119.961 120.200 -0.169 0.000 2.110 255 E HA -0.211 4.143 4.350 0.007 0.000 0.193 255 E C 2.187 178.615 176.600 -0.287 0.000 0.988 255 E CA 1.496 57.672 56.400 -0.374 0.000 0.804 255 E CB -0.923 28.498 29.700 -0.465 0.000 0.745 255 E HN 0.320 nan 8.360 nan 0.000 0.458 256 V N 1.508 121.250 119.914 -0.286 0.000 2.370 256 V HA -0.295 3.829 4.120 0.007 0.000 0.252 256 V C 2.166 178.170 176.094 -0.149 0.000 1.068 256 V CA 2.529 64.648 62.300 -0.303 0.000 1.061 256 V CB -0.606 30.924 31.823 -0.489 0.000 0.656 256 V HN 0.522 nan 8.190 nan 0.000 0.455 257 T N 0.071 114.500 114.554 -0.208 0.000 2.770 257 T HA -0.091 4.264 4.350 0.007 0.000 0.263 257 T C 1.791 176.436 174.700 -0.092 0.000 1.039 257 T CA 1.685 63.694 62.100 -0.153 0.000 1.142 257 T CB -0.264 68.445 68.868 -0.266 0.000 0.868 257 T HN 0.385 nan 8.240 nan 0.000 0.435 258 L N 0.119 121.202 121.223 -0.233 0.000 2.013 258 L HA -0.113 4.231 4.340 0.007 0.000 0.212 258 L C 2.247 179.221 176.870 0.174 0.000 1.073 258 L CA 1.549 56.331 54.840 -0.097 0.000 0.753 258 L CB -0.709 41.072 42.059 -0.463 0.000 0.890 258 L HN 0.189 nan 8.230 nan 0.000 0.432 259 F N 0.815 120.775 119.950 0.015 0.000 2.015 259 F HA -0.380 4.152 4.527 0.007 0.000 0.297 259 F C 2.528 178.363 175.800 0.058 0.000 1.141 259 F CA 1.785 59.834 58.000 0.082 0.000 1.192 259 F CB -0.559 38.416 39.000 -0.042 0.000 0.957 259 F HN 0.041 nan 8.300 nan 0.000 0.491 260 A N 0.374 123.377 122.820 0.304 0.000 1.881 260 A HA -0.254 4.070 4.320 0.007 0.000 0.219 260 A C 2.200 179.850 177.584 0.111 0.000 1.215 260 A CA 2.838 55.003 52.037 0.213 0.000 0.648 260 A CB -1.626 17.522 19.000 0.246 0.000 0.832 260 A HN 0.387 nan 8.150 nan 0.000 0.455 261 V N -0.659 119.327 119.914 0.119 0.000 2.307 261 V HA -0.413 3.712 4.120 0.007 0.000 0.236 261 V C 2.362 178.510 176.094 0.089 0.000 0.980 261 V CA 2.531 64.898 62.300 0.112 0.000 1.041 261 V CB -1.497 30.417 31.823 0.151 0.000 0.692 261 V HN 0.451 nan 8.190 nan 0.000 0.510 262 V N 0.188 120.174 119.914 0.120 0.000 2.255 262 V HA -0.448 3.676 4.120 0.007 0.000 0.258 262 V C 2.610 178.745 176.094 0.068 0.000 1.069 262 V CA 3.369 65.727 62.300 0.097 0.000 1.082 262 V CB -1.682 30.249 31.823 0.180 0.000 0.707 262 V HN 0.816 nan 8.190 nan 0.000 0.466 263 A N -0.279 122.627 122.820 0.144 0.000 1.873 263 A HA -0.315 4.010 4.320 0.007 0.000 0.219 263 A C 2.146 179.794 177.584 0.107 0.000 1.269 263 A CA 2.876 55.108 52.037 0.325 0.000 0.671 263 A CB -0.936 18.200 19.000 0.226 0.000 0.842 263 A HN 0.603 nan 8.150 nan 0.000 0.460 264 L N -0.449 120.811 121.223 0.062 0.000 1.951 264 L HA -0.215 4.130 4.340 0.007 0.000 0.222 264 L C 2.264 179.092 176.870 -0.071 0.000 1.078 264 L CA 2.187 57.029 54.840 0.003 0.000 0.778 264 L CB -0.863 41.210 42.059 0.024 0.000 0.893 264 L HN 0.408 nan 8.230 nan 0.000 0.436 265 L N -0.230 120.954 121.223 -0.065 0.000 2.026 265 L HA -0.262 4.082 4.340 0.007 0.000 0.231 265 L C 1.839 178.564 176.870 -0.242 0.000 1.095 265 L CA 2.244 57.023 54.840 -0.101 0.000 0.810 265 L CB -1.239 40.775 42.059 -0.075 0.000 0.909 265 L HN 0.316 nan 8.230 nan 0.000 0.444 266 V N -0.520 119.097 119.914 -0.495 0.000 3.067 266 V HA 0.203 4.328 4.120 0.007 0.000 0.388 266 V C 1.221 176.998 176.094 -0.528 0.000 1.330 266 V CA 0.616 62.389 62.300 -0.878 0.000 1.501 266 V CB -0.375 30.220 31.823 -2.046 0.000 1.382 266 V HN 0.439 nan 8.190 nan 0.000 0.532 267 A N 1.482 124.134 122.820 -0.280 0.000 2.419 267 A HA 0.350 4.675 4.320 0.007 0.000 0.233 267 A C -0.098 177.385 177.584 -0.169 0.000 1.217 267 A CA 0.154 52.065 52.037 -0.210 0.000 0.944 267 A CB 0.084 19.019 19.000 -0.108 0.000 1.025 267 A HN 0.551 nan 8.150 nan 0.000 0.524 268 P HA 0.060 nan 4.420 nan 0.000 0.253 268 P C 0.528 177.773 177.300 -0.091 0.000 1.260 268 P CA 0.282 63.323 63.100 -0.098 0.000 0.800 268 P CB -0.182 31.477 31.700 -0.068 0.000 1.162 269 L N -0.979 120.174 121.223 -0.116 0.000 2.786 269 L HA 0.226 4.570 4.340 0.007 0.000 0.250 269 L C 1.293 178.112 176.870 -0.085 0.000 1.151 269 L CA 0.375 55.173 54.840 -0.069 0.000 0.910 269 L CB -1.294 40.720 42.059 -0.076 0.000 1.082 269 L HN 0.149 nan 8.230 nan 0.000 0.433 270 G N -0.459 108.284 108.800 -0.096 0.000 2.302 270 G HA2 -0.120 3.844 3.960 0.007 0.000 0.276 270 G HA3 -0.120 3.844 3.960 0.007 0.000 0.276 270 G C 0.204 175.054 174.900 -0.084 0.000 1.316 270 G CA -0.037 45.011 45.100 -0.086 0.000 0.988 270 G HN 0.043 nan 8.290 nan 0.000 0.479 271 S N -1.327 114.331 115.700 -0.070 0.000 2.517 271 S HA 0.142 4.616 4.470 0.007 0.000 0.214 271 S C 2.002 176.566 174.600 -0.059 0.000 0.991 271 S CA 1.677 59.842 58.200 -0.057 0.000 0.906 271 S CB 0.132 63.308 63.200 -0.041 0.000 0.789 271 S HN 0.877 nan 8.310 nan 0.000 0.513 272 T N 2.865 117.371 114.554 -0.080 0.000 2.721 272 T HA -0.183 4.172 4.350 0.007 0.000 0.268 272 T C 1.887 176.531 174.700 -0.093 0.000 1.038 272 T CA 1.500 63.542 62.100 -0.097 0.000 1.145 272 T CB -1.075 67.698 68.868 -0.158 0.000 0.858 272 T HN 0.422 nan 8.240 nan 0.000 0.459 273 V N 1.085 120.931 119.914 -0.113 0.000 2.352 273 V HA -0.333 3.791 4.120 0.007 0.000 0.247 273 V C 2.193 178.300 176.094 0.021 0.000 1.073 273 V CA 2.685 64.934 62.300 -0.086 0.000 1.104 273 V CB -1.126 30.639 31.823 -0.096 0.000 0.847 273 V HN 0.416 nan 8.190 nan 0.000 0.472 274 V N 0.319 120.250 119.914 0.029 0.000 2.215 274 V HA -0.266 3.858 4.120 0.007 0.000 0.246 274 V C 2.818 178.977 176.094 0.109 0.000 1.047 274 V CA 3.350 65.717 62.300 0.111 0.000 0.999 274 V CB -1.663 30.212 31.823 0.087 0.000 0.635 274 V HN 0.974 nan 8.190 nan 0.000 0.450 275 A N 0.024 122.869 122.820 0.042 0.000 1.879 275 A HA -0.413 3.911 4.320 0.007 0.000 0.234 275 A C 2.349 179.979 177.584 0.077 0.000 1.742 275 A CA 3.990 56.039 52.037 0.021 0.000 0.775 275 A CB -1.581 17.391 19.000 -0.046 0.000 0.849 275 A HN 0.864 nan 8.150 nan 0.000 0.487 276 A N -1.565 121.272 122.820 0.028 0.000 1.836 276 A HA -0.190 4.135 4.320 0.007 0.000 0.215 276 A C 1.895 179.794 177.584 0.524 0.000 1.214 276 A CA 2.677 54.900 52.037 0.310 0.000 0.636 276 A CB -1.528 17.165 19.000 -0.512 0.000 0.847 276 A HN 0.990 nan 8.150 nan 0.000 0.451 277 H N -0.949 118.290 119.070 0.280 0.000 2.699 277 H HA -0.284 4.276 4.556 0.007 0.000 0.288 277 H C 2.136 177.516 175.328 0.087 0.000 1.055 277 H CA 2.854 59.004 56.048 0.171 0.000 1.125 277 H CB -0.729 29.063 29.762 0.050 0.000 1.520 277 H HN 0.513 nan 8.280 nan 0.000 0.747 278 Q N -0.148 119.662 119.800 0.018 0.000 1.910 278 Q HA -0.235 4.109 4.340 0.007 0.000 0.241 278 Q C 2.413 178.398 176.000 -0.025 0.000 1.057 278 Q CA 2.529 58.289 55.803 -0.071 0.000 0.898 278 Q CB -1.160 27.610 28.738 0.054 0.000 1.016 278 Q HN 0.386 nan 8.270 nan 0.000 0.424 279 V N 0.273 120.219 119.914 0.053 0.000 2.294 279 V HA -0.405 3.719 4.120 0.007 0.000 0.232 279 V C 1.944 178.098 176.094 0.101 0.000 0.982 279 V CA 2.212 64.560 62.300 0.081 0.000 1.014 279 V CB -1.623 30.246 31.823 0.076 0.000 0.667 279 V HN 0.700 nan 8.190 nan 0.000 0.497 280 A N -0.056 122.828 122.820 0.108 0.000 2.127 280 A HA -0.354 3.970 4.320 0.007 0.000 0.225 280 A C 2.149 179.709 177.584 -0.039 0.000 1.543 280 A CA 3.080 55.178 52.037 0.101 0.000 0.873 280 A CB -1.267 17.606 19.000 -0.211 0.000 0.808 280 A HN 0.660 nan 8.150 nan 0.000 0.510 281 L N -0.445 120.699 121.223 -0.132 0.000 2.059 281 L HA -0.409 3.935 4.340 0.007 0.000 0.242 281 L C 2.322 179.103 176.870 -0.149 0.000 1.107 281 L CA 2.716 57.450 54.840 -0.175 0.000 0.836 281 L CB -0.878 41.041 42.059 -0.234 0.000 0.933 281 L HN 0.750 nan 8.230 nan 0.000 0.446 282 N N -1.119 117.497 118.700 -0.139 0.000 2.019 282 N HA -0.329 4.416 4.740 0.007 0.000 0.198 282 N C 1.723 177.235 175.510 0.004 0.000 1.065 282 N CA 2.004 55.011 53.050 -0.071 0.000 0.881 282 N CB -0.582 37.878 38.487 -0.046 0.000 1.079 282 N HN 0.400 nan 8.380 nan 0.000 0.460 283 F N 2.030 121.955 119.950 -0.041 0.000 2.032 283 F HA -0.334 4.197 4.527 0.007 0.000 0.297 283 F C 2.625 178.414 175.800 -0.019 0.000 1.125 283 F CA 2.001 59.996 58.000 -0.008 0.000 1.202 283 F CB -0.497 38.513 39.000 0.016 0.000 0.958 283 F HN 0.029 nan 8.300 nan 0.000 0.491 284 S N 0.018 115.656 115.700 -0.103 0.000 2.456 284 S HA -0.410 4.064 4.470 0.007 0.000 0.232 284 S C 2.026 176.502 174.600 -0.207 0.000 1.046 284 S CA 2.021 60.092 58.200 -0.215 0.000 1.175 284 S CB -1.401 61.657 63.200 -0.237 0.000 1.129 284 S HN 0.665 nan 8.310 nan 0.000 0.420 285 S N 0.874 116.464 115.700 -0.183 0.000 2.511 285 S HA -0.265 4.209 4.470 0.007 0.000 0.282 285 S C 1.627 176.227 174.600 0.001 0.000 1.179 285 S CA 1.888 59.997 58.200 -0.152 0.000 1.125 285 S CB -0.545 62.553 63.200 -0.171 0.000 1.035 285 S HN 0.271 nan 8.310 nan 0.000 0.452 286 L N 0.851 122.019 121.223 -0.092 0.000 2.068 286 L HA 0.130 4.474 4.340 0.007 0.000 0.204 286 L C 2.625 179.441 176.870 -0.089 0.000 1.076 286 L CA 1.311 56.115 54.840 -0.059 0.000 0.753 286 L CB -1.073 40.917 42.059 -0.115 0.000 0.910 286 L HN 0.271 nan 8.230 nan 0.000 0.439 287 V N -0.593 119.111 119.914 -0.350 0.000 2.490 287 V HA -0.314 3.811 4.120 0.007 0.000 0.250 287 V C 2.286 178.384 176.094 0.007 0.000 1.061 287 V CA 1.749 63.842 62.300 -0.345 0.000 1.064 287 V CB -0.942 30.607 31.823 -0.455 0.000 0.670 287 V HN 0.413 nan 8.190 nan 0.000 0.461 288 F N 0.647 120.559 119.950 -0.063 0.000 2.075 288 F HA -0.256 4.275 4.527 0.007 0.000 0.297 288 F C 2.461 178.304 175.800 0.072 0.000 1.113 288 F CA 2.327 60.351 58.000 0.039 0.000 1.218 288 F CB -0.293 38.729 39.000 0.037 0.000 0.984 288 F HN 0.074 nan 8.300 nan 0.000 0.472 289 M N -0.498 119.302 119.600 0.333 0.000 2.153 289 M HA -0.312 4.173 4.480 0.007 0.000 0.253 289 M C 1.906 178.254 176.300 0.081 0.000 1.081 289 M CA 2.014 57.435 55.300 0.202 0.000 1.076 289 M CB -0.468 32.274 32.600 0.237 0.000 1.350 289 M HN 0.322 nan 8.290 nan 0.000 0.401 290 F N 0.058 119.945 119.950 -0.104 0.000 1.997 290 F HA -0.112 4.419 4.527 0.007 0.000 0.296 290 F C -0.596 175.114 175.800 -0.151 0.000 1.160 290 F CA 1.676 59.611 58.000 -0.110 0.000 1.176 290 F CB -2.250 36.699 39.000 -0.085 0.000 0.964 290 F HN 0.097 nan 8.300 nan 0.000 0.484 291 P HA -0.230 nan 4.420 nan 0.000 0.217 291 P C 2.110 179.296 177.300 -0.190 0.000 1.148 291 P CA 1.616 64.665 63.100 -0.084 0.000 0.828 291 P CB -0.222 31.421 31.700 -0.095 0.000 0.783 292 M N -0.865 118.535 119.600 -0.334 0.000 2.159 292 M HA -0.152 4.332 4.480 0.007 0.000 0.263 292 M C 1.766 177.974 176.300 -0.153 0.000 1.063 292 M CA 1.778 56.884 55.300 -0.324 0.000 1.110 292 M CB -0.552 31.741 32.600 -0.511 0.000 1.374 292 M HN -0.089 nan 8.290 nan 0.000 0.411 293 S N 1.331 116.937 115.700 -0.156 0.000 2.359 293 S HA -0.193 4.281 4.470 0.007 0.000 0.222 293 S C 1.796 176.318 174.600 -0.129 0.000 1.038 293 S CA 1.793 59.901 58.200 -0.153 0.000 1.051 293 S CB -0.573 62.482 63.200 -0.241 0.000 0.944 293 S HN 0.534 nan 8.310 nan 0.000 0.433 294 I N 1.598 122.092 120.570 -0.126 0.000 2.145 294 I HA -0.253 3.922 4.170 0.007 0.000 0.244 294 I C 2.670 178.755 176.117 -0.053 0.000 1.075 294 I CA 1.255 62.504 61.300 -0.086 0.000 1.332 294 I CB -1.360 36.599 38.000 -0.068 0.000 1.033 294 I HN 0.405 nan 8.210 nan 0.000 0.410 295 G N 0.900 109.667 108.800 -0.055 0.000 2.777 295 G HA2 -0.377 3.588 3.960 0.007 0.000 0.217 295 G HA3 -0.377 3.588 3.960 0.007 0.000 0.217 295 G C 1.784 176.701 174.900 0.029 0.000 1.295 295 G CA 1.351 46.439 45.100 -0.020 0.000 0.800 295 G HN 0.532 nan 8.290 nan 0.000 0.637 296 A N 0.647 123.506 122.820 0.065 0.000 2.084 296 A HA 0.175 4.499 4.320 0.007 0.000 0.221 296 A C 2.720 180.355 177.584 0.085 0.000 1.161 296 A CA 2.479 54.604 52.037 0.147 0.000 0.653 296 A CB -0.633 18.558 19.000 0.320 0.000 0.802 296 A HN 0.999 nan 8.150 nan 0.000 0.457 297 A N -0.671 122.150 122.820 0.003 0.000 1.832 297 A HA 0.042 4.366 4.320 0.007 0.000 0.214 297 A C 2.152 179.751 177.584 0.026 0.000 1.204 297 A CA 1.632 53.656 52.037 -0.022 0.000 0.606 297 A CB -0.993 17.973 19.000 -0.056 0.000 0.849 297 A HN 0.428 nan 8.150 nan 0.000 0.445 298 V N -0.110 119.821 119.914 0.029 0.000 2.515 298 V HA -0.181 3.943 4.120 0.007 0.000 0.250 298 V C 2.763 178.913 176.094 0.093 0.000 1.058 298 V CA 2.143 64.477 62.300 0.056 0.000 1.064 298 V CB -0.647 31.203 31.823 0.044 0.000 0.675 298 V HN 0.642 nan 8.190 nan 0.000 0.461 299 S N 0.446 116.201 115.700 0.092 0.000 2.356 299 S HA -0.177 4.297 4.470 0.007 0.000 0.223 299 S C 1.979 176.670 174.600 0.152 0.000 1.032 299 S CA 2.151 60.426 58.200 0.124 0.000 1.005 299 S CB -0.299 62.972 63.200 0.118 0.000 0.867 299 S HN 0.699 nan 8.310 nan 0.000 0.449 300 I N -0.751 119.898 120.570 0.133 0.000 2.277 300 I HA 0.068 4.242 4.170 0.007 0.000 0.243 300 I C 2.518 178.708 176.117 0.122 0.000 1.094 300 I CA 1.066 62.442 61.300 0.126 0.000 1.393 300 I CB -0.649 37.421 38.000 0.116 0.000 1.078 300 I HN 0.127 nan 8.210 nan 0.000 0.417 301 R N 1.751 122.311 120.500 0.101 0.000 2.103 301 R HA -0.157 4.187 4.340 0.007 0.000 0.242 301 R C 2.249 178.623 176.300 0.123 0.000 1.142 301 R CA 2.034 58.196 56.100 0.104 0.000 0.960 301 R CB -1.112 29.231 30.300 0.071 0.000 0.858 301 R HN 0.470 nan 8.270 nan 0.000 0.439 302 V N 0.408 120.405 119.914 0.139 0.000 2.667 302 V HA -0.038 4.087 4.120 0.007 0.000 0.252 302 V C 2.007 178.174 176.094 0.122 0.000 1.065 302 V CA 1.958 64.355 62.300 0.162 0.000 1.083 302 V CB -0.284 31.712 31.823 0.289 0.000 0.692 302 V HN 0.552 nan 8.190 nan 0.000 0.468 303 G N -1.929 106.956 108.800 0.142 0.000 2.623 303 G HA2 -0.185 3.779 3.960 0.007 0.000 0.214 303 G HA3 -0.185 3.779 3.960 0.007 0.000 0.214 303 G C 1.323 176.267 174.900 0.073 0.000 1.138 303 G CA 0.744 45.899 45.100 0.092 0.000 0.794 303 G HN 0.683 nan 8.290 nan 0.000 0.535 304 H N 0.348 119.419 119.070 0.002 0.000 2.388 304 H HA 0.177 4.738 4.556 0.007 0.000 0.304 304 H C 2.279 177.594 175.328 -0.022 0.000 1.049 304 H CA 1.225 57.265 56.048 -0.013 0.000 1.371 304 H CB 0.121 29.881 29.762 -0.003 0.000 1.436 304 H HN 0.112 nan 8.280 nan 0.000 0.544 305 K N 0.193 120.511 120.400 -0.137 0.000 2.360 305 K HA -0.037 4.287 4.320 0.007 0.000 0.201 305 K C 1.982 178.482 176.600 -0.167 0.000 1.046 305 K CA 0.624 56.795 56.287 -0.193 0.000 0.945 305 K CB -0.608 31.855 32.500 -0.062 0.000 0.750 305 K HN 0.306 nan 8.250 nan 0.000 0.464 306 L N -0.672 120.468 121.223 -0.138 0.000 2.056 306 L HA 0.021 4.365 4.340 0.007 0.000 0.207 306 L C 1.776 178.566 176.870 -0.132 0.000 1.078 306 L CA 2.099 56.841 54.840 -0.163 0.000 0.749 306 L CB -0.753 41.180 42.059 -0.209 0.000 0.901 306 L HN 0.267 nan 8.230 nan 0.000 0.433 307 G N -2.019 106.699 108.800 -0.137 0.000 3.233 307 G HA2 0.006 3.970 3.960 0.007 0.000 0.227 307 G HA3 0.006 3.970 3.960 0.007 0.000 0.227 307 G C 1.072 175.881 174.900 -0.151 0.000 1.175 307 G CA -0.055 44.973 45.100 -0.120 0.000 0.781 307 G HN 0.376 nan 8.290 nan 0.000 0.542 308 E N -0.133 119.947 120.200 -0.200 0.000 2.402 308 E HA 0.093 4.448 4.350 0.007 0.000 0.261 308 E C 1.669 178.205 176.600 -0.107 0.000 0.823 308 E CA -0.120 56.178 56.400 -0.170 0.000 1.205 308 E CB 0.212 29.785 29.700 -0.212 0.000 1.431 308 E HN 0.212 nan 8.360 nan 0.000 0.518 309 Q N 0.229 119.971 119.800 -0.097 0.000 2.403 309 Q HA -0.008 4.336 4.340 0.007 0.000 0.203 309 Q C -0.805 175.150 176.000 -0.075 0.000 0.932 309 Q CA 0.281 56.041 55.803 -0.072 0.000 0.945 309 Q CB 0.477 29.179 28.738 -0.060 0.000 1.045 309 Q HN 0.388 nan 8.270 nan 0.000 0.511 310 D N 0.366 120.710 120.400 -0.094 0.000 2.835 310 D HA -0.160 4.484 4.640 0.007 0.000 0.230 310 D C 0.291 176.535 176.300 -0.094 0.000 1.130 310 D CA 0.983 54.924 54.000 -0.098 0.000 0.738 310 D CB -1.391 39.360 40.800 -0.082 0.000 1.090 310 D HN 0.274 nan 8.370 nan 0.000 0.433 311 T N -0.345 114.156 114.554 -0.090 0.000 3.681 311 T HA -0.037 4.317 4.350 0.007 0.000 0.423 311 T C 1.064 175.713 174.700 -0.084 0.000 1.156 311 T CA 0.416 62.470 62.100 -0.077 0.000 1.072 311 T CB 0.456 69.286 68.868 -0.063 0.000 1.505 311 T HN -0.069 nan 8.240 nan 0.000 0.516 312 K N 1.075 121.432 120.400 -0.071 0.000 3.129 312 K HA 0.232 4.556 4.320 0.007 0.000 0.241 312 K C 1.548 178.117 176.600 -0.052 0.000 1.239 312 K CA 0.070 56.310 56.287 -0.078 0.000 1.239 312 K CB -0.209 32.250 32.500 -0.067 0.000 1.347 312 K HN 0.695 nan 8.250 nan 0.000 0.435 313 G N 1.089 109.862 108.800 -0.046 0.000 2.485 313 G HA2 -0.306 3.658 3.960 0.007 0.000 0.221 313 G HA3 -0.306 3.658 3.960 0.007 0.000 0.221 313 G C 1.385 176.316 174.900 0.052 0.000 1.115 313 G CA 1.162 46.262 45.100 0.001 0.000 0.751 313 G HN 0.438 nan 8.290 nan 0.000 0.567 314 A N 1.547 124.382 122.820 0.025 0.000 1.904 314 A HA 0.224 4.548 4.320 0.007 0.000 0.207 314 A C 2.891 180.563 177.584 0.147 0.000 1.231 314 A CA 2.761 54.861 52.037 0.104 0.000 0.655 314 A CB -1.410 17.447 19.000 -0.238 0.000 0.875 314 A HN 1.165 nan 8.150 nan 0.000 0.478 315 A N -0.600 122.269 122.820 0.082 0.000 1.957 315 A HA -0.253 4.071 4.320 0.007 0.000 0.224 315 A C 1.798 179.438 177.584 0.094 0.000 1.287 315 A CA 2.379 54.486 52.037 0.118 0.000 0.682 315 A CB -1.057 17.971 19.000 0.047 0.000 0.833 315 A HN 0.533 nan 8.150 nan 0.000 0.482 316 I N -1.260 119.347 120.570 0.061 0.000 3.252 316 I HA -0.020 4.154 4.170 0.007 0.000 0.151 316 I C 2.830 178.995 176.117 0.080 0.000 1.031 316 I CA 0.984 62.316 61.300 0.054 0.000 1.364 316 I CB -1.915 36.104 38.000 0.032 0.000 1.211 316 I HN 0.363 nan 8.210 nan 0.000 0.436 317 A N 0.745 123.613 122.820 0.079 0.000 1.968 317 A HA -0.337 3.987 4.320 0.007 0.000 0.227 317 A C 2.315 179.963 177.584 0.108 0.000 1.381 317 A CA 3.736 55.830 52.037 0.095 0.000 0.697 317 A CB -1.435 17.636 19.000 0.118 0.000 0.836 317 A HN 0.772 nan 8.150 nan 0.000 0.497 318 A N -0.666 122.242 122.820 0.147 0.000 1.889 318 A HA -0.100 4.224 4.320 0.007 0.000 0.209 318 A C 1.648 179.295 177.584 0.106 0.000 1.315 318 A CA 1.664 53.794 52.037 0.155 0.000 0.611 318 A CB -1.050 18.132 19.000 0.302 0.000 0.950 318 A HN 0.566 nan 8.150 nan 0.000 0.477 319 N N -0.525 118.251 118.700 0.126 0.000 2.314 319 N HA -0.152 4.593 4.740 0.007 0.000 0.191 319 N C 1.354 176.906 175.510 0.069 0.000 1.007 319 N CA 1.273 54.375 53.050 0.087 0.000 0.883 319 N CB -0.512 38.035 38.487 0.101 0.000 0.969 319 N HN 0.344 nan 8.380 nan 0.000 0.441 320 V N 0.072 120.029 119.914 0.072 0.000 2.298 320 V HA 0.015 4.139 4.120 0.007 0.000 0.226 320 V C 2.161 178.283 176.094 0.048 0.000 1.053 320 V CA 2.065 64.403 62.300 0.064 0.000 1.029 320 V CB -1.195 30.667 31.823 0.064 0.000 0.659 320 V HN 0.320 nan 8.190 nan 0.000 0.470 321 G N 0.328 109.154 108.800 0.043 0.000 2.803 321 G HA2 -0.376 3.589 3.960 0.007 0.000 0.227 321 G HA3 -0.376 3.589 3.960 0.007 0.000 0.227 321 G C 1.424 176.332 174.900 0.012 0.000 1.129 321 G CA 2.054 47.169 45.100 0.024 0.000 0.755 321 G HN 0.608 nan 8.290 nan 0.000 0.634 322 L N -0.772 120.460 121.223 0.014 0.000 1.910 322 L HA -0.137 4.208 4.340 0.007 0.000 0.221 322 L C 2.899 179.772 176.870 0.005 0.000 1.084 322 L CA 1.825 56.664 54.840 -0.002 0.000 0.779 322 L CB -0.679 41.378 42.059 -0.004 0.000 0.888 322 L HN 0.229 nan 8.230 nan 0.000 0.432 323 M N -0.363 119.248 119.600 0.017 0.000 2.221 323 M HA -0.366 4.118 4.480 0.007 0.000 0.247 323 M C 2.258 178.570 176.300 0.020 0.000 1.077 323 M CA 2.939 58.253 55.300 0.022 0.000 1.064 323 M CB -0.616 32.008 32.600 0.040 0.000 1.325 323 M HN 0.692 nan 8.290 nan 0.000 0.405 324 T N -3.425 111.142 114.554 0.022 0.000 2.770 324 T HA 0.003 4.357 4.350 0.007 0.000 0.263 324 T C 1.792 176.503 174.700 0.018 0.000 1.039 324 T CA 1.148 63.260 62.100 0.021 0.000 1.142 324 T CB -1.372 67.509 68.868 0.021 0.000 0.868 324 T HN 0.547 nan 8.240 nan 0.000 0.435 325 G N 1.696 110.501 108.800 0.008 0.000 2.462 325 G HA2 -0.128 3.837 3.960 0.007 0.000 0.220 325 G HA3 -0.128 3.837 3.960 0.007 0.000 0.220 325 G C 1.498 176.405 174.900 0.012 0.000 1.121 325 G CA 0.595 45.699 45.100 0.007 0.000 0.758 325 G HN 0.396 nan 8.290 nan 0.000 0.559 326 L N 0.817 122.043 121.223 0.006 0.000 2.056 326 L HA 0.060 4.404 4.340 0.007 0.000 0.207 326 L C 3.026 179.905 176.870 0.015 0.000 1.078 326 L CA 2.053 56.896 54.840 0.005 0.000 0.749 326 L CB -1.225 40.834 42.059 0.001 0.000 0.901 326 L HN 0.317 nan 8.230 nan 0.000 0.433 327 A N 0.215 123.047 122.820 0.020 0.000 1.836 327 A HA -0.315 4.009 4.320 0.007 0.000 0.215 327 A C 2.306 179.912 177.584 0.036 0.000 1.214 327 A CA 3.482 55.534 52.037 0.025 0.000 0.636 327 A CB -1.476 17.541 19.000 0.028 0.000 0.847 327 A HN 0.592 nan 8.150 nan 0.000 0.451 328 T N -1.294 113.296 114.554 0.061 0.000 2.653 328 T HA -0.252 4.102 4.350 0.007 0.000 0.267 328 T C 1.893 176.629 174.700 0.060 0.000 1.037 328 T CA 3.097 65.262 62.100 0.107 0.000 1.159 328 T CB -1.098 67.885 68.868 0.192 0.000 0.859 328 T HN 0.956 nan 8.240 nan 0.000 0.449 329 A N 0.660 123.505 122.820 0.043 0.000 1.845 329 A HA -0.015 4.309 4.320 0.007 0.000 0.215 329 A C 2.941 180.536 177.584 0.018 0.000 1.195 329 A CA 1.649 53.700 52.037 0.024 0.000 0.616 329 A CB -1.631 17.378 19.000 0.014 0.000 0.832 329 A HN 0.777 nan 8.150 nan 0.000 0.443 330 C N -0.550 118.760 119.300 0.017 0.000 2.550 330 C HA -0.182 4.282 4.460 0.007 0.000 0.287 330 C C 2.490 177.486 174.990 0.010 0.000 1.210 330 C CA 1.585 60.612 59.018 0.014 0.000 1.776 330 C CB -1.383 26.365 27.740 0.012 0.000 2.032 330 C HN 0.699 nan 8.230 nan 0.000 0.439 331 I N 1.784 122.359 120.570 0.009 0.000 2.113 331 I HA -0.241 3.933 4.170 0.007 0.000 0.242 331 I C 2.704 178.805 176.117 -0.026 0.000 1.057 331 I CA 3.430 64.728 61.300 -0.003 0.000 1.314 331 I CB -0.976 37.029 38.000 0.008 0.000 1.022 331 I HN 0.736 nan 8.210 nan 0.000 0.408 332 T N -0.657 113.874 114.554 -0.039 0.000 2.674 332 T HA -0.114 4.240 4.350 0.007 0.000 0.265 332 T C 1.994 176.687 174.700 -0.012 0.000 1.039 332 T CA 1.545 63.593 62.100 -0.087 0.000 1.150 332 T CB -1.413 67.346 68.868 -0.181 0.000 0.864 332 T HN 0.501 nan 8.240 nan 0.000 0.427 333 A N 2.246 125.076 122.820 0.016 0.000 1.837 333 A HA 0.041 4.365 4.320 0.007 0.000 0.216 333 A C 2.202 179.810 177.584 0.039 0.000 1.210 333 A CA 1.748 53.819 52.037 0.055 0.000 0.632 333 A CB -1.301 17.728 19.000 0.050 0.000 0.843 333 A HN 0.449 nan 8.150 nan 0.000 0.448 334 L N -0.226 121.008 121.223 0.019 0.000 2.740 334 L HA -0.095 4.250 4.340 0.007 0.000 0.242 334 L C 1.758 178.621 176.870 -0.011 0.000 1.175 334 L CA 1.201 56.047 54.840 0.010 0.000 0.859 334 L CB -0.657 41.407 42.059 0.009 0.000 0.992 334 L HN 0.673 nan 8.230 nan 0.000 0.454 335 L N -6.560 114.642 121.223 -0.035 0.000 2.577 335 L HA 0.258 4.602 4.340 0.007 0.000 0.225 335 L C 1.909 178.706 176.870 -0.121 0.000 1.053 335 L CA 0.651 55.431 54.840 -0.100 0.000 0.866 335 L CB -1.230 40.734 42.059 -0.159 0.000 1.132 335 L HN -0.176 nan 8.230 nan 0.000 0.486 336 T N 0.649 115.179 114.554 -0.040 0.000 2.699 336 T HA -0.239 4.115 4.350 0.007 0.000 0.268 336 T C 2.036 176.719 174.700 -0.029 0.000 1.036 336 T CA 2.175 64.267 62.100 -0.013 0.000 1.147 336 T CB -0.484 68.475 68.868 0.150 0.000 0.862 336 T HN 0.286 nan 8.240 nan 0.000 0.446 337 V N 1.868 121.788 119.914 0.010 0.000 2.313 337 V HA -0.220 3.904 4.120 0.007 0.000 0.253 337 V C 2.194 178.311 176.094 0.037 0.000 1.070 337 V CA 2.289 64.604 62.300 0.025 0.000 1.057 337 V CB -0.649 31.192 31.823 0.030 0.000 0.653 337 V HN 0.480 nan 8.190 nan 0.000 0.450 338 L N -0.282 120.978 121.223 0.061 0.000 1.973 338 L HA -0.005 4.340 4.340 0.007 0.000 0.208 338 L C 2.161 179.135 176.870 0.174 0.000 1.073 338 L CA 2.398 57.311 54.840 0.122 0.000 0.746 338 L CB -1.421 40.741 42.059 0.172 0.000 0.891 338 L HN 0.302 nan 8.230 nan 0.000 0.433 339 F N 1.805 121.699 119.950 -0.095 0.000 2.440 339 F HA -0.221 4.310 4.527 0.007 0.000 0.297 339 F C 2.298 177.987 175.800 -0.185 0.000 1.077 339 F CA 1.154 59.070 58.000 -0.141 0.000 1.462 339 F CB -0.962 37.925 39.000 -0.188 0.000 1.101 339 F HN 0.338 nan 8.300 nan 0.000 0.584 340 R N 1.067 121.559 120.500 -0.014 0.000 2.410 340 R HA -0.325 4.019 4.340 0.007 0.000 0.207 340 R C 1.848 178.100 176.300 -0.080 0.000 1.020 340 R CA 1.902 57.959 56.100 -0.071 0.000 0.796 340 R CB -1.614 28.669 30.300 -0.029 0.000 0.771 340 R HN 0.253 nan 8.270 nan 0.000 0.435 341 E N 0.849 121.015 120.200 -0.057 0.000 2.240 341 E HA -0.387 3.967 4.350 0.007 0.000 0.236 341 E C 2.043 178.588 176.600 -0.091 0.000 1.085 341 E CA 2.553 58.915 56.400 -0.063 0.000 0.979 341 E CB -0.960 28.708 29.700 -0.054 0.000 0.845 341 E HN 0.736 nan 8.360 nan 0.000 0.483 342 Q N -0.656 119.056 119.800 -0.146 0.000 2.083 342 Q HA -0.051 4.293 4.340 0.007 0.000 0.198 342 Q C 2.233 178.136 176.000 -0.162 0.000 0.969 342 Q CA 1.226 56.921 55.803 -0.180 0.000 0.838 342 Q CB 0.006 28.566 28.738 -0.297 0.000 0.900 342 Q HN 0.333 nan 8.270 nan 0.000 0.436 343 I N 0.973 121.432 120.570 -0.184 0.000 2.127 343 I HA -0.303 3.872 4.170 0.007 0.000 0.241 343 I C 2.413 178.485 176.117 -0.074 0.000 1.075 343 I CA 1.497 62.717 61.300 -0.133 0.000 1.334 343 I CB -1.642 36.211 38.000 -0.246 0.000 1.040 343 I HN 0.293 nan 8.210 nan 0.000 0.405 344 A N 1.314 124.088 122.820 -0.077 0.000 1.882 344 A HA -0.292 4.032 4.320 0.007 0.000 0.220 344 A C 2.427 180.008 177.584 -0.005 0.000 1.253 344 A CA 2.214 54.232 52.037 -0.031 0.000 0.664 344 A CB -1.309 17.671 19.000 -0.032 0.000 0.838 344 A HN 0.442 nan 8.150 nan 0.000 0.460 345 L N -1.408 119.800 121.223 -0.025 0.000 2.026 345 L HA -0.344 4.000 4.340 0.007 0.000 0.231 345 L C 2.362 179.244 176.870 0.021 0.000 1.095 345 L CA 2.451 57.283 54.840 -0.014 0.000 0.810 345 L CB -0.651 41.382 42.059 -0.043 0.000 0.909 345 L HN 0.710 nan 8.230 nan 0.000 0.444 346 L N -1.762 119.471 121.223 0.016 0.000 3.510 346 L HA -0.436 3.908 4.340 0.007 0.000 0.067 346 L C 0.639 177.569 176.870 0.101 0.000 4.234 346 L CA 1.843 56.718 54.840 0.058 0.000 0.849 346 L CB -0.868 41.241 42.059 0.084 0.000 3.415 346 L HN 0.277 nan 8.230 nan 0.000 0.648 347 Y N 2.011 122.297 120.300 -0.023 0.000 2.531 347 Y HA 0.118 4.673 4.550 0.007 0.000 0.347 347 Y C 0.411 176.299 175.900 -0.021 0.000 1.024 347 Y CA -0.293 57.793 58.100 -0.024 0.000 1.306 347 Y CB 0.286 38.748 38.460 0.004 0.000 1.149 347 Y HN 0.120 nan 8.280 nan 0.000 0.527 348 T N 7.062 121.516 114.554 -0.167 0.000 2.738 348 T HA 0.055 4.409 4.350 0.007 0.000 0.277 348 T C 0.085 174.674 174.700 -0.184 0.000 0.981 348 T CA 0.760 62.762 62.100 -0.163 0.000 1.211 348 T CB -0.018 68.743 68.868 -0.179 0.000 0.932 348 T HN 0.793 nan 8.240 nan 0.000 0.522 349 E N 2.355 122.504 120.200 -0.085 0.000 4.110 349 E HA 0.279 4.633 4.350 0.007 0.000 0.112 349 E C 0.247 176.827 176.600 -0.033 0.000 1.367 349 E CA -0.895 55.471 56.400 -0.056 0.000 0.785 349 E CB 0.556 30.252 29.700 -0.006 0.000 1.953 349 E HN 0.552 nan 8.360 nan 0.000 0.594 350 N N 0.102 118.794 118.700 -0.014 0.000 3.600 350 N HA -0.010 4.735 4.740 0.007 0.000 0.351 350 N C 0.747 176.253 175.510 -0.007 0.000 1.614 350 N CA -0.348 52.693 53.050 -0.014 0.000 0.664 350 N CB 0.166 38.645 38.487 -0.013 0.000 2.485 350 N HN 0.253 nan 8.380 nan 0.000 0.629 351 Q N 0.843 120.638 119.800 -0.009 0.000 2.181 351 Q HA -0.078 4.267 4.340 0.007 0.000 0.205 351 Q C 0.357 176.357 176.000 -0.001 0.000 0.980 351 Q CA 0.776 56.575 55.803 -0.007 0.000 0.862 351 Q CB -0.697 28.036 28.738 -0.009 0.000 0.905 351 Q HN 0.452 nan 8.270 nan 0.000 0.429 352 V N 2.623 122.539 119.914 0.004 0.000 3.320 352 V HA -0.270 3.854 4.120 0.007 0.000 0.262 352 V C 0.937 177.041 176.094 0.017 0.000 1.001 352 V CA 1.201 63.509 62.300 0.013 0.000 1.124 352 V CB -1.069 30.771 31.823 0.028 0.000 0.708 352 V HN 0.452 nan 8.190 nan 0.000 0.417 353 V N 2.518 122.435 119.914 0.005 0.000 1.160 353 V HA -0.354 3.770 4.120 0.007 0.000 0.052 353 V C 1.711 177.805 176.094 -0.000 0.000 2.172 353 V CA 1.596 63.896 62.300 0.001 0.000 3.045 353 V CB -2.076 29.752 31.823 0.008 0.000 1.429 353 V HN 0.725 nan 8.190 nan 0.000 1.021 354 V N -0.005 119.909 119.914 0.001 0.000 2.353 354 V HA -0.433 3.691 4.120 0.007 0.000 0.260 354 V C 2.643 178.734 176.094 -0.005 0.000 1.091 354 V CA 3.463 65.761 62.300 -0.004 0.000 1.088 354 V CB -1.179 30.638 31.823 -0.009 0.000 0.672 354 V HN 1.018 nan 8.190 nan 0.000 0.455 355 A N -0.389 122.429 122.820 -0.004 0.000 1.821 355 A HA -0.149 4.176 4.320 0.007 0.000 0.215 355 A C 2.024 179.608 177.584 0.000 0.000 1.216 355 A CA 2.111 54.147 52.037 -0.002 0.000 0.615 355 A CB -0.772 18.226 19.000 -0.003 0.000 0.862 355 A HN 0.397 nan 8.150 nan 0.000 0.450 356 L N -0.177 121.044 121.223 -0.004 0.000 2.131 356 L HA -0.121 4.223 4.340 0.007 0.000 0.210 356 L C 2.973 179.838 176.870 -0.008 0.000 1.092 356 L CA 1.769 56.604 54.840 -0.007 0.000 0.759 356 L CB -0.954 41.092 42.059 -0.022 0.000 0.903 356 L HN 0.467 nan 8.230 nan 0.000 0.435 357 A N -0.500 122.317 122.820 -0.005 0.000 1.849 357 A HA -0.309 4.015 4.320 0.007 0.000 0.217 357 A C 2.313 179.902 177.584 0.008 0.000 1.202 357 A CA 2.268 54.307 52.037 0.002 0.000 0.629 357 A CB -0.828 18.176 19.000 0.007 0.000 0.834 357 A HN 0.417 nan 8.150 nan 0.000 0.447 358 M N -0.287 119.315 119.600 0.004 0.000 2.128 358 M HA -0.288 4.196 4.480 0.007 0.000 0.253 358 M C 1.993 178.309 176.300 0.027 0.000 1.079 358 M CA 2.443 57.748 55.300 0.008 0.000 1.082 358 M CB -1.116 31.487 32.600 0.004 0.000 1.335 358 M HN 0.606 nan 8.290 nan 0.000 0.401 359 Q N -0.145 119.670 119.800 0.026 0.000 2.020 359 Q HA -0.094 4.251 4.340 0.007 0.000 0.198 359 Q C 2.291 178.327 176.000 0.060 0.000 0.974 359 Q CA 1.559 57.388 55.803 0.043 0.000 0.829 359 Q CB -0.192 28.564 28.738 0.031 0.000 0.894 359 Q HN 0.589 nan 8.270 nan 0.000 0.433 360 L N 0.693 121.926 121.223 0.016 0.000 2.042 360 L HA -0.223 4.121 4.340 0.007 0.000 0.210 360 L C 2.522 179.454 176.870 0.103 0.000 1.076 360 L CA 0.986 55.798 54.840 -0.046 0.000 0.749 360 L CB -0.839 41.155 42.059 -0.108 0.000 0.893 360 L HN 0.276 nan 8.230 nan 0.000 0.432 361 L N 0.055 121.335 121.223 0.095 0.000 2.011 361 L HA -0.333 4.011 4.340 0.007 0.000 0.225 361 L C 2.736 179.729 176.870 0.205 0.000 1.084 361 L CA 1.736 56.651 54.840 0.124 0.000 0.791 361 L CB -0.696 41.377 42.059 0.024 0.000 0.898 361 L HN 0.314 nan 8.230 nan 0.000 0.440 362 L N -0.231 121.089 121.223 0.163 0.000 2.034 362 L HA -0.317 4.027 4.340 0.007 0.000 0.217 362 L C 2.655 179.680 176.870 0.259 0.000 1.077 362 L CA 2.123 57.067 54.840 0.173 0.000 0.769 362 L CB -0.547 41.591 42.059 0.133 0.000 0.890 362 L HN 0.318 nan 8.230 nan 0.000 0.435 363 F N 1.336 121.332 119.950 0.076 0.000 2.091 363 F HA -0.241 4.290 4.527 0.007 0.000 0.299 363 F C 2.228 178.079 175.800 0.085 0.000 1.103 363 F CA 1.476 59.526 58.000 0.082 0.000 1.228 363 F CB -1.436 37.615 39.000 0.085 0.000 0.984 363 F HN 0.150 nan 8.300 nan 0.000 0.477 364 A N 1.418 124.375 122.820 0.228 0.000 1.851 364 A HA -0.016 4.308 4.320 0.007 0.000 0.216 364 A C 2.616 180.240 177.584 0.066 0.000 1.195 364 A CA 2.565 54.555 52.037 -0.079 0.000 0.622 364 A CB -1.739 17.380 19.000 0.197 0.000 0.831 364 A HN 0.756 nan 8.150 nan 0.000 0.444 365 A N 0.127 123.042 122.820 0.159 0.000 1.896 365 A HA -0.251 4.074 4.320 0.007 0.000 0.220 365 A C 2.125 179.771 177.584 0.103 0.000 1.206 365 A CA 2.053 54.175 52.037 0.143 0.000 0.647 365 A CB -0.852 18.221 19.000 0.123 0.000 0.828 365 A HN 0.571 nan 8.150 nan 0.000 0.455 366 I N -2.343 118.281 120.570 0.090 0.000 2.315 366 I HA -0.209 3.966 4.170 0.007 0.000 0.248 366 I C 2.484 178.647 176.117 0.077 0.000 1.117 366 I CA 1.672 63.015 61.300 0.071 0.000 1.404 366 I CB -0.574 37.469 38.000 0.071 0.000 1.071 366 I HN 0.576 nan 8.210 nan 0.000 0.419 367 Y N 2.328 122.557 120.300 -0.117 0.000 2.070 367 Y HA -0.314 4.240 4.550 0.007 0.000 0.279 367 Y C 2.672 178.542 175.900 -0.050 0.000 1.134 367 Y CA 1.678 59.697 58.100 -0.134 0.000 1.113 367 Y CB -0.688 37.575 38.460 -0.329 0.000 0.981 367 Y HN 0.107 nan 8.280 nan 0.000 0.487 368 Q N -0.388 119.616 119.800 0.339 0.000 2.224 368 Q HA -0.360 3.984 4.340 0.007 0.000 0.213 368 Q C 2.544 178.587 176.000 0.071 0.000 0.998 368 Q CA 2.043 57.973 55.803 0.211 0.000 0.895 368 Q CB -0.895 27.917 28.738 0.123 0.000 0.926 368 Q HN 0.689 nan 8.270 nan 0.000 0.417 369 C N 0.220 119.549 119.300 0.048 0.000 2.659 369 C HA -0.171 4.294 4.460 0.007 0.000 0.289 369 C C 2.445 177.415 174.990 -0.034 0.000 1.227 369 C CA 0.974 59.997 59.018 0.009 0.000 1.770 369 C CB -0.744 27.006 27.740 0.015 0.000 2.066 369 C HN 0.526 nan 8.230 nan 0.000 0.447 370 M N 1.292 120.859 119.600 -0.055 0.000 2.267 370 M HA -0.067 4.417 4.480 0.007 0.000 0.263 370 M C 1.608 177.813 176.300 -0.158 0.000 1.063 370 M CA 2.078 57.320 55.300 -0.095 0.000 1.090 370 M CB -1.900 30.647 32.600 -0.089 0.000 1.392 370 M HN 0.738 nan 8.290 nan 0.000 0.422 371 D N 0.326 120.593 120.400 -0.223 0.000 2.097 371 D HA -0.091 4.553 4.640 0.007 0.000 0.197 371 D C 1.865 178.075 176.300 -0.150 0.000 0.984 371 D CA 1.868 55.696 54.000 -0.286 0.000 0.826 371 D CB -0.027 40.540 40.800 -0.389 0.000 0.973 371 D HN 0.211 nan 8.370 nan 0.000 0.460 372 A N 0.547 123.310 122.820 -0.095 0.000 1.859 372 A HA -0.213 4.111 4.320 0.007 0.000 0.218 372 A C 2.649 180.169 177.584 -0.106 0.000 1.209 372 A CA 2.556 54.541 52.037 -0.086 0.000 0.639 372 A CB -1.524 17.450 19.000 -0.043 0.000 0.835 372 A HN 0.297 nan 8.150 nan 0.000 0.450 373 V N 0.190 120.047 119.914 -0.096 0.000 2.317 373 V HA -0.338 3.787 4.120 0.007 0.000 0.251 373 V C 2.611 178.621 176.094 -0.140 0.000 1.065 373 V CA 3.014 65.253 62.300 -0.101 0.000 1.049 373 V CB -0.603 31.169 31.823 -0.086 0.000 0.651 373 V HN 0.770 nan 8.190 nan 0.000 0.450 374 Q N -0.426 119.271 119.800 -0.172 0.000 1.993 374 Q HA -0.170 4.175 4.340 0.007 0.000 0.202 374 Q C 2.201 178.046 176.000 -0.257 0.000 0.984 374 Q CA 2.990 58.650 55.803 -0.239 0.000 0.837 374 Q CB -0.439 28.135 28.738 -0.273 0.000 0.902 374 Q HN 0.586 nan 8.270 nan 0.000 0.423 375 V N 1.181 120.968 119.914 -0.213 0.000 2.220 375 V HA -0.330 3.794 4.120 0.007 0.000 0.250 375 V C 2.510 178.500 176.094 -0.174 0.000 1.053 375 V CA 2.108 64.287 62.300 -0.203 0.000 1.019 375 V CB -1.518 30.179 31.823 -0.209 0.000 0.646 375 V HN 0.411 nan 8.190 nan 0.000 0.455 376 V N 0.209 120.042 119.914 -0.135 0.000 2.259 376 V HA -0.394 3.730 4.120 0.007 0.000 0.245 376 V C 2.530 178.570 176.094 -0.089 0.000 1.024 376 V CA 3.479 65.724 62.300 -0.091 0.000 1.022 376 V CB -1.325 30.454 31.823 -0.072 0.000 0.663 376 V HN 0.686 nan 8.190 nan 0.000 0.480 377 A N 0.166 122.928 122.820 -0.098 0.000 1.887 377 A HA -0.334 3.990 4.320 0.007 0.000 0.225 377 A C 2.349 179.868 177.584 -0.109 0.000 1.464 377 A CA 4.452 56.428 52.037 -0.102 0.000 0.717 377 A CB -1.785 17.139 19.000 -0.127 0.000 0.848 377 A HN 1.603 nan 8.150 nan 0.000 0.477 378 A N -1.495 121.225 122.820 -0.165 0.000 2.673 378 A HA 0.054 4.378 4.320 0.007 0.000 0.193 378 A C 2.624 180.225 177.584 0.029 0.000 1.078 378 A CA 2.603 54.527 52.037 -0.188 0.000 0.969 378 A CB -1.744 16.948 19.000 -0.513 0.000 0.792 378 A HN 1.595 nan 8.150 nan 0.000 0.564 379 G N -1.722 107.050 108.800 -0.047 0.000 2.581 379 G HA2 -0.204 3.760 3.960 0.007 0.000 0.223 379 G HA3 -0.204 3.760 3.960 0.007 0.000 0.223 379 G C 1.705 176.708 174.900 0.171 0.000 1.094 379 G CA 2.141 47.397 45.100 0.260 0.000 0.736 379 G HN 0.792 nan 8.290 nan 0.000 0.588 380 S N -0.661 115.074 115.700 0.058 0.000 2.460 380 S HA 0.159 4.633 4.470 0.007 0.000 0.185 380 S C 2.340 176.934 174.600 -0.011 0.000 0.908 380 S CA 0.393 58.620 58.200 0.044 0.000 0.894 380 S CB -0.510 62.707 63.200 0.029 0.000 0.855 380 S HN 0.196 nan 8.310 nan 0.000 0.574 381 L N 1.105 122.288 121.223 -0.067 0.000 1.971 381 L HA -0.115 4.229 4.340 0.007 0.000 0.215 381 L C 2.900 179.332 176.870 -0.730 0.000 1.072 381 L CA 1.579 56.279 54.840 -0.233 0.000 0.758 381 L CB -0.856 41.133 42.059 -0.116 0.000 0.889 381 L HN 0.257 nan 8.230 nan 0.000 0.433 382 R N 0.790 121.049 120.500 -0.401 0.000 2.148 382 R HA -0.039 4.305 4.340 0.007 0.000 0.227 382 R C 2.257 178.397 176.300 -0.267 0.000 1.103 382 R CA 0.936 56.818 56.100 -0.364 0.000 0.983 382 R CB -1.554 28.717 30.300 -0.049 0.000 0.874 382 R HN 0.436 nan 8.270 nan 0.000 0.451 383 G N 0.743 109.488 108.800 -0.091 0.000 2.527 383 G HA2 -0.311 3.653 3.960 0.007 0.000 0.219 383 G HA3 -0.311 3.653 3.960 0.007 0.000 0.219 383 G C 1.089 175.979 174.900 -0.017 0.000 1.117 383 G CA 0.984 46.070 45.100 -0.024 0.000 0.759 383 G HN 0.480 nan 8.290 nan 0.000 0.556 384 Y N -0.341 119.968 120.300 0.014 0.000 2.114 384 Y HA 0.058 4.613 4.550 0.007 0.000 0.282 384 Y C 1.957 177.871 175.900 0.024 0.000 1.165 384 Y CA 1.437 59.557 58.100 0.033 0.000 1.148 384 Y CB -0.540 37.961 38.460 0.069 0.000 0.972 384 Y HN 0.110 nan 8.280 nan 0.000 0.504 385 K N -0.596 119.901 120.400 0.162 0.000 2.832 385 K HA 0.070 4.394 4.320 0.007 0.000 0.279 385 K C 1.165 177.716 176.600 -0.082 0.000 2.110 385 K CA 0.828 57.151 56.287 0.060 0.000 1.163 385 K CB -0.773 31.833 32.500 0.177 0.000 2.731 385 K HN 0.297 nan 8.250 nan 0.000 0.582 386 D N 0.493 120.850 120.400 -0.071 0.000 2.323 386 D HA -0.050 4.594 4.640 0.007 0.000 0.209 386 D C 1.573 177.781 176.300 -0.154 0.000 0.973 386 D CA 0.968 54.900 54.000 -0.115 0.000 0.874 386 D CB -0.116 40.620 40.800 -0.107 0.000 0.930 386 D HN 0.137 nan 8.370 nan 0.000 0.521 387 M N 1.032 120.538 119.600 -0.157 0.000 2.149 387 M HA -0.116 4.368 4.480 0.007 0.000 0.261 387 M C 2.242 178.407 176.300 -0.225 0.000 1.064 387 M CA 2.048 57.263 55.300 -0.141 0.000 1.102 387 M CB -1.605 30.893 32.600 -0.169 0.000 1.369 387 M HN 0.274 nan 8.290 nan 0.000 0.408 388 T N -1.188 113.060 114.554 -0.511 0.000 2.737 388 T HA -0.180 4.174 4.350 0.007 0.000 0.269 388 T C 1.970 176.277 174.700 -0.655 0.000 1.040 388 T CA 1.612 62.950 62.100 -1.270 0.000 1.142 388 T CB -0.918 67.410 68.868 -0.900 0.000 0.861 388 T HN 0.415 nan 8.240 nan 0.000 0.456 389 A N 1.882 124.559 122.820 -0.238 0.000 1.845 389 A HA 0.179 4.504 4.320 0.007 0.000 0.215 389 A C 2.371 180.043 177.584 0.147 0.000 1.195 389 A CA 1.459 53.484 52.037 -0.019 0.000 0.616 389 A CB -0.733 18.254 19.000 -0.022 0.000 0.832 389 A HN 0.591 nan 8.150 nan 0.000 0.443 390 I N 0.377 121.010 120.570 0.105 0.000 3.564 390 I HA -0.048 4.127 4.170 0.007 0.000 0.294 390 I C 1.864 178.136 176.117 0.259 0.000 1.289 390 I CA 0.460 61.867 61.300 0.178 0.000 1.325 390 I CB -0.410 37.662 38.000 0.120 0.000 1.039 390 I HN 0.644 nan 8.210 nan 0.000 0.474 391 F N -0.163 119.805 119.950 0.029 0.000 2.569 391 F HA -0.072 4.460 4.527 0.007 0.000 0.295 391 F C 2.353 178.134 175.800 -0.031 0.000 1.115 391 F CA 0.454 58.412 58.000 -0.069 0.000 1.450 391 F CB -0.350 38.568 39.000 -0.137 0.000 1.107 391 F HN 0.049 nan 8.300 nan 0.000 0.563 392 H N 1.573 121.123 119.070 0.800 0.000 2.333 392 H HA -0.043 4.518 4.556 0.007 0.000 0.302 392 H C 2.550 178.107 175.328 0.381 0.000 1.075 392 H CA 2.237 58.648 56.048 0.605 0.000 1.348 392 H CB -0.322 29.738 29.762 0.498 0.000 1.393 392 H HN 0.250 nan 8.280 nan 0.000 0.509 393 R N -0.247 120.421 120.500 0.280 0.000 2.094 393 R HA -0.157 4.187 4.340 0.007 0.000 0.239 393 R C 1.987 178.366 176.300 0.133 0.000 1.137 393 R CA 2.428 58.624 56.100 0.160 0.000 0.943 393 R CB -0.724 29.687 30.300 0.185 0.000 0.850 393 R HN 0.366 nan 8.270 nan 0.000 0.433 394 T N 0.619 115.246 114.554 0.122 0.000 2.721 394 T HA -0.216 4.138 4.350 0.007 0.000 0.268 394 T C 1.448 176.182 174.700 0.058 0.000 1.038 394 T CA 1.749 63.877 62.100 0.047 0.000 1.145 394 T CB -0.394 68.441 68.868 -0.055 0.000 0.858 394 T HN 0.279 nan 8.240 nan 0.000 0.459 395 F N 0.417 120.311 119.950 -0.093 0.000 2.069 395 F HA -0.057 4.474 4.527 0.008 0.000 0.298 395 F C 2.192 178.111 175.800 0.198 0.000 1.113 395 F CA 0.883 58.805 58.000 -0.130 0.000 1.214 395 F CB -0.076 38.816 39.000 -0.180 0.000 0.978 395 F HN 0.063 nan 8.300 nan 0.000 0.474 396 I N -0.244 120.534 120.570 0.347 0.000 2.928 396 I HA -0.238 3.937 4.170 0.007 0.000 0.266 396 I C 2.431 178.805 176.117 0.427 0.000 1.234 396 I CA 0.907 62.440 61.300 0.388 0.000 1.483 396 I CB -0.171 37.939 38.000 0.183 0.000 1.097 396 I HN 0.193 nan 8.210 nan 0.000 0.455 397 S N 1.386 117.281 115.700 0.325 0.000 2.359 397 S HA -0.290 4.184 4.470 0.007 0.000 0.224 397 S C 2.194 176.939 174.600 0.242 0.000 1.035 397 S CA 1.648 59.986 58.200 0.230 0.000 1.018 397 S CB -0.771 62.525 63.200 0.159 0.000 0.876 397 S HN 0.629 nan 8.310 nan 0.000 0.448 398 Y N 0.008 120.356 120.300 0.080 0.000 2.457 398 Y HA 0.208 4.762 4.550 0.007 0.000 0.292 398 Y C 1.894 177.801 175.900 0.012 0.000 1.125 398 Y CA -0.583 57.524 58.100 0.013 0.000 1.254 398 Y CB -1.282 37.171 38.460 -0.012 0.000 1.012 398 Y HN 0.403 nan 8.280 nan 0.000 0.555 399 W N 1.402 122.522 121.300 -0.301 0.000 2.151 399 W HA -0.189 4.475 4.660 0.007 0.000 0.314 399 W C 2.415 178.783 176.519 -0.252 0.000 1.142 399 W CA 2.945 60.004 57.345 -0.477 0.000 1.127 399 W CB -1.023 28.354 29.460 -0.138 0.000 1.180 399 W HN -0.135 nan 8.180 nan 0.000 0.463 400 V N 1.224 120.845 119.914 -0.488 0.000 2.313 400 V HA -0.328 3.797 4.120 0.007 0.000 0.253 400 V C 2.351 178.182 176.094 -0.438 0.000 1.070 400 V CA 2.383 64.232 62.300 -0.751 0.000 1.057 400 V CB -1.125 30.530 31.823 -0.279 0.000 0.653 400 V HN 0.395 nan 8.190 nan 0.000 0.450 401 L N 0.308 121.387 121.223 -0.239 0.000 1.948 401 L HA 0.065 4.409 4.340 0.007 0.000 0.212 401 L C 2.272 179.002 176.870 -0.233 0.000 1.074 401 L CA 2.632 57.370 54.840 -0.170 0.000 0.753 401 L CB -1.546 40.465 42.059 -0.081 0.000 0.888 401 L HN 0.325 nan 8.230 nan 0.000 0.432 402 G N -0.214 108.407 108.800 -0.298 0.000 2.957 402 G HA2 -0.322 3.642 3.960 0.007 0.000 0.207 402 G HA3 -0.322 3.642 3.960 0.007 0.000 0.207 402 G C 1.510 176.231 174.900 -0.299 0.000 1.389 402 G CA 1.372 46.267 45.100 -0.342 0.000 0.796 402 G HN 0.453 nan 8.290 nan 0.000 0.704 403 L N 1.387 122.380 121.223 -0.384 0.000 1.987 403 L HA -0.201 4.143 4.340 0.007 0.000 0.230 403 L C 0.566 177.385 176.870 -0.085 0.000 1.089 403 L CA 2.443 57.172 54.840 -0.185 0.000 0.802 403 L CB -1.571 40.342 42.059 -0.244 0.000 0.905 403 L HN 0.237 nan 8.230 nan 0.000 0.441 404 P HA -0.196 nan 4.420 nan 0.000 0.216 404 P C 1.755 179.012 177.300 -0.072 0.000 1.157 404 P CA 1.891 64.922 63.100 -0.116 0.000 0.880 404 P CB -0.077 31.499 31.700 -0.207 0.000 0.791 405 T N -1.610 112.880 114.554 -0.106 0.000 2.720 405 T HA -0.118 4.236 4.350 0.007 0.000 0.268 405 T C 1.870 176.561 174.700 -0.015 0.000 1.037 405 T CA 1.945 64.002 62.100 -0.071 0.000 1.144 405 T CB -1.109 67.709 68.868 -0.084 0.000 0.864 405 T HN 0.170 nan 8.240 nan 0.000 0.444 406 G N -1.102 107.710 108.800 0.019 0.000 2.394 406 G HA2 -0.139 3.825 3.960 0.007 0.000 0.215 406 G HA3 -0.139 3.825 3.960 0.007 0.000 0.215 406 G C 1.374 176.466 174.900 0.321 0.000 1.165 406 G CA 0.527 45.693 45.100 0.109 0.000 0.784 406 G HN 0.641 nan 8.290 nan 0.000 0.535 407 Y N 0.814 121.246 120.300 0.219 0.000 2.133 407 Y HA 0.029 4.583 4.550 0.007 0.000 0.287 407 Y C 2.396 178.207 175.900 -0.148 0.000 1.134 407 Y CA 0.566 58.813 58.100 0.245 0.000 1.133 407 Y CB 0.009 38.491 38.460 0.037 0.000 0.987 407 Y HN 0.047 nan 8.280 nan 0.000 0.502 408 I N 1.438 121.939 120.570 -0.116 0.000 3.369 408 I HA -0.236 3.938 4.170 0.007 0.000 0.288 408 I C 1.764 177.766 176.117 -0.192 0.000 1.321 408 I CA 0.302 61.423 61.300 -0.297 0.000 1.358 408 I CB -0.138 37.739 38.000 -0.205 0.000 1.038 408 I HN 0.469 nan 8.210 nan 0.000 0.516 409 L N 0.319 121.493 121.223 -0.081 0.000 2.269 409 L HA 0.186 4.531 4.340 0.007 0.000 0.200 409 L C 2.313 179.114 176.870 -0.114 0.000 1.069 409 L CA 1.612 56.432 54.840 -0.033 0.000 0.804 409 L CB -1.205 40.890 42.059 0.059 0.000 0.987 409 L HN 0.196 nan 8.230 nan 0.000 0.468 410 G N 0.855 109.604 108.800 -0.086 0.000 2.511 410 G HA2 -0.326 3.638 3.960 0.007 0.000 0.216 410 G HA3 -0.326 3.638 3.960 0.007 0.000 0.216 410 G C 1.463 175.666 174.900 -1.161 0.000 1.218 410 G CA 1.176 46.015 45.100 -0.435 0.000 0.788 410 G HN 0.401 nan 8.290 nan 0.000 0.560 411 M N 0.769 119.579 119.600 -1.316 0.000 2.623 411 M HA -0.029 4.455 4.480 0.007 0.000 0.258 411 M C 2.320 178.430 176.300 -0.318 0.000 1.067 411 M CA 1.043 55.594 55.300 -1.249 0.000 1.068 411 M CB -0.281 31.721 32.600 -0.996 0.000 1.409 411 M HN 0.108 nan 8.290 nan 0.000 0.504 412 T N 0.114 114.545 114.554 -0.204 0.000 3.014 412 T HA -0.043 4.311 4.350 0.007 0.000 0.263 412 T C 1.712 176.456 174.700 0.075 0.000 1.078 412 T CA 0.833 62.913 62.100 -0.035 0.000 1.135 412 T CB -0.200 68.655 68.868 -0.022 0.000 0.895 412 T HN 0.428 nan 8.240 nan 0.000 0.480 413 N N 0.865 119.639 118.700 0.123 0.000 2.106 413 N HA -0.083 4.661 4.740 0.007 0.000 0.188 413 N C 1.557 177.361 175.510 0.490 0.000 1.029 413 N CA 1.135 54.379 53.050 0.323 0.000 0.848 413 N CB -0.279 38.518 38.487 0.517 0.000 1.007 413 N HN 0.613 nan 8.380 nan 0.000 0.423 414 W N 0.149 121.430 121.300 -0.032 0.000 2.632 414 W HA -0.078 4.586 4.660 0.007 0.000 0.248 414 W C 1.387 177.874 176.519 -0.053 0.000 1.259 414 W CA -0.788 56.523 57.345 -0.057 0.000 1.288 414 W CB 0.266 29.663 29.460 -0.104 0.000 1.136 414 W HN 0.151 nan 8.180 nan 0.000 0.640 415 L N -1.050 120.290 121.223 0.195 0.000 3.313 415 L HA 0.148 4.492 4.340 0.007 0.000 0.206 415 L C 2.108 179.018 176.870 0.068 0.000 1.353 415 L CA 0.913 55.806 54.840 0.090 0.000 2.181 415 L CB -0.818 41.262 42.059 0.035 0.000 2.168 415 L HN -0.311 nan 8.230 nan 0.000 0.906 416 T N 0.308 114.891 114.554 0.047 0.000 2.413 416 T HA -0.125 4.230 4.350 0.007 0.000 0.244 416 T C -0.038 174.693 174.700 0.050 0.000 1.300 416 T CA 1.449 63.572 62.100 0.039 0.000 1.251 416 T CB -0.076 68.811 68.868 0.030 0.000 0.865 416 T HN 0.385 nan 8.240 nan 0.000 0.395 417 E N 0.225 120.461 120.200 0.059 0.000 2.790 417 E HA 0.241 4.596 4.350 0.007 0.000 0.298 417 E C -1.855 174.785 176.600 0.067 0.000 1.166 417 E CA -0.501 55.940 56.400 0.068 0.000 0.924 417 E CB 0.344 30.074 29.700 0.050 0.000 1.144 417 E HN 0.652 nan 8.360 nan 0.000 0.455 418 Q N 2.294 122.143 119.800 0.082 0.000 2.575 418 Q HA 0.688 5.032 4.340 0.007 0.000 0.290 418 Q C -2.329 173.719 176.000 0.080 0.000 0.963 418 Q CA -1.680 54.170 55.803 0.079 0.000 0.783 418 Q CB 1.632 30.423 28.738 0.088 0.000 1.467 418 Q HN 0.184 nan 8.270 nan 0.000 0.402 419 P HA 0.022 nan 4.420 nan 0.000 0.221 419 P C -0.405 176.937 177.300 0.071 0.000 1.150 419 P CA 0.815 63.952 63.100 0.061 0.000 0.800 419 P CB 0.383 32.114 31.700 0.052 0.000 0.787 420 L N -1.164 120.113 121.223 0.090 0.000 2.628 420 L HA 0.331 4.675 4.340 0.007 0.000 0.258 420 L C 1.060 178.015 176.870 0.142 0.000 1.027 420 L CA -0.126 54.775 54.840 0.101 0.000 0.910 420 L CB 0.229 42.325 42.059 0.061 0.000 1.157 420 L HN 0.049 nan 8.230 nan 0.000 0.452 421 G N 2.506 111.448 108.800 0.237 0.000 2.562 421 G HA2 -0.302 3.662 3.960 0.007 0.000 0.223 421 G HA3 -0.302 3.662 3.960 0.007 0.000 0.223 421 G C 1.196 176.200 174.900 0.174 0.000 1.102 421 G CA 1.350 46.604 45.100 0.256 0.000 0.742 421 G HN 0.742 nan 8.290 nan 0.000 0.587 422 A N 1.616 124.537 122.820 0.169 0.000 1.832 422 A HA 0.106 4.431 4.320 0.007 0.000 0.214 422 A C 2.243 179.845 177.584 0.031 0.000 1.242 422 A CA 2.075 54.156 52.037 0.074 0.000 0.603 422 A CB -0.573 18.390 19.000 -0.062 0.000 0.902 422 A HN 0.484 nan 8.150 nan 0.000 0.455 423 K N -0.535 119.843 120.400 -0.037 0.000 2.001 423 K HA -0.164 4.161 4.320 0.007 0.000 0.223 423 K C 1.930 178.588 176.600 0.096 0.000 1.055 423 K CA 2.206 58.473 56.287 -0.033 0.000 0.965 423 K CB -1.447 31.055 32.500 0.002 0.000 0.730 423 K HN 0.307 nan 8.250 nan 0.000 0.449 424 G N 0.863 109.738 108.800 0.124 0.000 2.545 424 G HA2 -0.323 3.642 3.960 0.007 0.000 0.222 424 G HA3 -0.323 3.642 3.960 0.007 0.000 0.222 424 G C 1.395 176.408 174.900 0.189 0.000 1.126 424 G CA 1.132 46.324 45.100 0.153 0.000 0.754 424 G HN 0.592 nan 8.290 nan 0.000 0.583 425 F N -1.108 118.879 119.950 0.062 0.000 2.234 425 F HA 0.157 4.689 4.527 0.007 0.000 0.296 425 F C 2.396 178.378 175.800 0.305 0.000 1.089 425 F CA 0.560 58.611 58.000 0.084 0.000 1.343 425 F CB -0.372 38.600 39.000 -0.047 0.000 1.040 425 F HN 0.190 nan 8.300 nan 0.000 0.498 426 W N 1.394 122.313 121.300 -0.636 0.000 2.318 426 W HA -0.289 4.375 4.660 0.007 0.000 0.313 426 W C 2.531 179.120 176.519 0.115 0.000 1.221 426 W CA 1.282 58.309 57.345 -0.531 0.000 1.266 426 W CB -0.282 28.821 29.460 -0.595 0.000 1.150 426 W HN 0.278 nan 8.180 nan 0.000 0.496 427 L N 0.583 122.078 121.223 0.453 0.000 1.989 427 L HA -0.108 4.236 4.340 0.007 0.000 0.211 427 L C 2.392 179.395 176.870 0.223 0.000 1.071 427 L CA 2.415 57.499 54.840 0.407 0.000 0.749 427 L CB -1.421 40.818 42.059 0.300 0.000 0.890 427 L HN -0.003 nan 8.230 nan 0.000 0.431 428 G N -0.524 108.362 108.800 0.144 0.000 2.562 428 G HA2 -0.401 3.563 3.960 0.007 0.000 0.223 428 G HA3 -0.401 3.563 3.960 0.007 0.000 0.223 428 G C 1.401 176.334 174.900 0.054 0.000 1.102 428 G CA 1.159 46.308 45.100 0.081 0.000 0.742 428 G HN 0.553 nan 8.290 nan 0.000 0.587 429 F N 0.830 120.752 119.950 -0.046 0.000 2.095 429 F HA -0.028 4.503 4.527 0.007 0.000 0.298 429 F C 2.414 178.216 175.800 0.003 0.000 1.104 429 F CA 1.467 59.433 58.000 -0.057 0.000 1.232 429 F CB -0.169 38.781 39.000 -0.084 0.000 0.987 429 F HN 0.136 nan 8.300 nan 0.000 0.475 430 I N -0.079 120.620 120.570 0.215 0.000 2.151 430 I HA -0.366 3.808 4.170 0.007 0.000 0.243 430 I C 2.220 178.320 176.117 -0.028 0.000 1.080 430 I CA 1.130 62.491 61.300 0.102 0.000 1.339 430 I CB -0.311 37.747 38.000 0.095 0.000 1.039 430 I HN 0.121 nan 8.210 nan 0.000 0.409 431 I N 1.100 121.661 120.570 -0.015 0.000 2.229 431 I HA -0.291 3.883 4.170 0.007 0.000 0.250 431 I C 2.588 178.661 176.117 -0.074 0.000 1.096 431 I CA 1.872 63.150 61.300 -0.036 0.000 1.358 431 I CB -2.190 35.793 38.000 -0.028 0.000 1.047 431 I HN 0.338 nan 8.210 nan 0.000 0.422 432 G N 0.515 109.210 108.800 -0.176 0.000 2.453 432 G HA2 -0.203 3.761 3.960 0.007 0.000 0.215 432 G HA3 -0.203 3.761 3.960 0.007 0.000 0.215 432 G C 1.676 176.661 174.900 0.142 0.000 1.201 432 G CA 0.425 45.384 45.100 -0.235 0.000 0.784 432 G HN 0.301 nan 8.290 nan 0.000 0.545 433 L N 0.923 122.182 121.223 0.061 0.000 2.131 433 L HA 0.018 4.362 4.340 0.007 0.000 0.210 433 L C 3.010 179.851 176.870 -0.048 0.000 1.092 433 L CA 1.809 56.691 54.840 0.070 0.000 0.759 433 L CB -0.362 41.578 42.059 -0.198 0.000 0.903 433 L HN 0.339 nan 8.230 nan 0.000 0.435 434 S N -1.113 114.556 115.700 -0.052 0.000 2.436 434 S HA 0.011 4.486 4.470 0.007 0.000 0.228 434 S C 2.098 176.678 174.600 -0.033 0.000 1.014 434 S CA 0.759 58.926 58.200 -0.055 0.000 0.950 434 S CB -0.010 63.165 63.200 -0.041 0.000 0.784 434 S HN 0.377 nan 8.310 nan 0.000 0.504 435 A N 1.652 124.473 122.820 0.001 0.000 1.840 435 A HA 0.351 4.676 4.320 0.007 0.000 0.214 435 A C 2.505 180.103 177.584 0.024 0.000 1.198 435 A CA 1.557 53.604 52.037 0.018 0.000 0.608 435 A CB -1.548 17.471 19.000 0.031 0.000 0.839 435 A HN 0.741 nan 8.150 nan 0.000 0.443 436 A N -0.100 122.765 122.820 0.075 0.000 1.902 436 A HA 0.154 4.479 4.320 0.007 0.000 0.217 436 A C 2.491 179.981 177.584 -0.156 0.000 1.181 436 A CA 2.167 54.169 52.037 -0.059 0.000 0.623 436 A CB -1.148 17.638 19.000 -0.357 0.000 0.818 436 A HN 1.202 nan 8.150 nan 0.000 0.443 437 A N -0.774 121.950 122.820 -0.159 0.000 2.042 437 A HA -0.135 4.190 4.320 0.007 0.000 0.222 437 A C 2.120 179.633 177.584 -0.119 0.000 1.167 437 A CA 1.877 53.817 52.037 -0.161 0.000 0.649 437 A CB -0.527 18.392 19.000 -0.135 0.000 0.809 437 A HN 0.614 nan 8.150 nan 0.000 0.457 438 L N -1.181 119.992 121.223 -0.084 0.000 2.095 438 L HA -0.073 4.271 4.340 0.007 0.000 0.204 438 L C 2.416 179.243 176.870 -0.072 0.000 1.080 438 L CA 1.471 56.270 54.840 -0.068 0.000 0.759 438 L CB -0.380 41.652 42.059 -0.044 0.000 0.914 438 L HN 0.283 nan 8.230 nan 0.000 0.439 439 M N -0.750 118.810 119.600 -0.067 0.000 2.108 439 M HA -0.237 4.248 4.480 0.007 0.000 0.257 439 M C 2.013 178.272 176.300 -0.068 0.000 1.071 439 M CA 1.621 56.887 55.300 -0.056 0.000 1.093 439 M CB -1.290 31.283 32.600 -0.046 0.000 1.345 439 M HN 0.225 nan 8.290 nan 0.000 0.403 440 L N -1.164 119.992 121.223 -0.111 0.000 2.395 440 L HA 0.045 4.389 4.340 0.007 0.000 0.218 440 L C 2.537 179.345 176.870 -0.103 0.000 1.130 440 L CA 1.195 55.971 54.840 -0.106 0.000 0.826 440 L CB -2.289 39.674 42.059 -0.162 0.000 0.941 440 L HN 0.326 nan 8.230 nan 0.000 0.451 441 G N -0.660 108.074 108.800 -0.110 0.000 2.422 441 G HA2 -0.219 3.745 3.960 0.007 0.000 0.218 441 G HA3 -0.219 3.745 3.960 0.007 0.000 0.218 441 G C 1.403 176.230 174.900 -0.123 0.000 1.140 441 G CA 0.029 45.054 45.100 -0.126 0.000 0.775 441 G HN 0.408 nan 8.290 nan 0.000 0.545 442 Q N -0.559 119.189 119.800 -0.086 0.000 2.365 442 Q HA 0.183 4.527 4.340 0.007 0.000 0.203 442 Q C 1.875 177.844 176.000 -0.051 0.000 0.929 442 Q CA -0.286 55.471 55.803 -0.077 0.000 0.948 442 Q CB 0.260 28.961 28.738 -0.062 0.000 1.043 442 Q HN 0.154 nan 8.270 nan 0.000 0.505 443 R N 1.060 121.542 120.500 -0.029 0.000 2.334 443 R HA 0.078 4.422 4.340 0.007 0.000 0.216 443 R C 0.390 176.707 176.300 0.029 0.000 0.905 443 R CA -0.223 55.917 56.100 0.066 0.000 1.064 443 R CB -0.091 30.240 30.300 0.053 0.000 1.046 443 R HN 0.277 nan 8.270 nan 0.000 0.508 444 L N 2.809 123.964 121.223 -0.114 0.000 3.381 444 L HA -0.260 4.085 4.340 0.007 0.000 0.313 444 L C -0.261 176.541 176.870 -0.113 0.000 0.995 444 L CA 1.222 55.859 54.840 -0.339 0.000 1.132 444 L CB -0.885 41.006 42.059 -0.280 0.000 1.649 444 L HN 0.418 nan 8.230 nan 0.000 0.395 445 Y N 3.445 123.806 120.300 0.101 0.000 3.623 445 Y HA -0.407 4.147 4.550 0.007 0.000 0.429 445 Y C 1.647 177.728 175.900 0.301 0.000 1.002 445 Y CA 2.411 60.609 58.100 0.163 0.000 2.674 445 Y CB -1.880 36.663 38.460 0.138 0.000 0.878 445 Y HN 0.881 nan 8.280 nan 0.000 0.539 446 W N -1.613 119.787 121.300 0.165 0.000 0.478 446 W HA -0.235 4.429 4.660 0.007 0.000 0.220 446 W C -0.046 176.525 176.519 0.085 0.000 0.931 446 W CA 1.887 59.285 57.345 0.090 0.000 0.335 446 W CB -1.562 27.942 29.460 0.074 0.000 1.927 446 W HN 0.544 nan 8.180 nan 0.000 1.014 447 L N -0.459 120.918 121.223 0.256 0.000 4.061 447 L HA 0.524 4.869 4.340 0.007 0.000 0.403 447 L C 0.129 177.112 176.870 0.188 0.000 1.233 447 L CA 0.645 55.551 54.840 0.110 0.000 1.323 447 L CB -0.683 41.438 42.059 0.103 0.000 1.460 447 L HN 0.206 nan 8.230 nan 0.000 0.601 448 Q N 0.406 120.395 119.800 0.314 0.000 0.932 448 Q HA -0.053 4.291 4.340 0.007 0.000 0.262 448 Q C -0.894 175.182 176.000 0.127 0.000 1.063 448 Q CA 1.153 57.076 55.803 0.200 0.000 0.708 448 Q CB -0.908 27.844 28.738 0.023 0.000 4.303 448 Q HN 0.574 nan 8.270 nan 0.000 0.368 449 K N 0.915 121.301 120.400 -0.023 0.000 2.426 449 K HA 0.420 4.744 4.320 0.007 0.000 0.254 449 K C -0.456 176.130 176.600 -0.024 0.000 0.936 449 K CA -0.663 55.617 56.287 -0.012 0.000 0.801 449 K CB 2.320 34.770 32.500 -0.083 0.000 1.139 449 K HN 0.469 nan 8.250 nan 0.000 0.424 450 Q N 1.287 121.087 119.800 -0.001 0.000 2.527 450 Q HA 0.063 4.407 4.340 0.007 0.000 0.194 450 Q C 1.065 177.050 176.000 -0.025 0.000 0.963 450 Q CA 1.513 57.312 55.803 -0.007 0.000 0.861 450 Q CB 0.075 28.824 28.738 0.017 0.000 1.051 450 Q HN 0.855 nan 8.270 nan 0.000 0.605 451 S N -0.948 114.738 115.700 -0.023 0.000 2.927 451 S HA 0.133 4.608 4.470 0.007 0.000 0.246 451 S C -0.302 174.273 174.600 -0.042 0.000 0.907 451 S CA -0.326 57.852 58.200 -0.035 0.000 1.326 451 S CB 0.121 63.306 63.200 -0.025 0.000 1.216 451 S HN -0.030 nan 8.310 nan 0.000 0.652 452 D N 3.055 123.434 120.400 -0.035 0.000 2.328 452 D HA 0.065 4.710 4.640 0.007 0.000 0.226 452 D C 1.441 177.678 176.300 -0.104 0.000 1.066 452 D CA 0.706 54.677 54.000 -0.048 0.000 0.861 452 D CB 0.138 40.936 40.800 -0.004 0.000 0.912 452 D HN 0.745 nan 8.370 nan 0.000 0.521 453 D N -0.089 120.240 120.400 -0.119 0.000 2.120 453 D HA -0.105 4.540 4.640 0.007 0.000 0.202 453 D C 1.867 178.012 176.300 -0.259 0.000 0.972 453 D CA 0.282 54.157 54.000 -0.207 0.000 0.837 453 D CB -0.495 40.199 40.800 -0.178 0.000 0.989 453 D HN 0.075 nan 8.370 nan 0.000 0.469 454 V N 0.496 120.331 119.914 -0.132 0.000 3.380 454 V HA -0.099 4.025 4.120 0.007 0.000 0.268 454 V C 2.219 178.276 176.094 -0.062 0.000 1.168 454 V CA 0.968 63.232 62.300 -0.060 0.000 1.156 454 V CB -0.262 31.546 31.823 -0.026 0.000 0.785 454 V HN 0.137 nan 8.190 nan 0.000 0.487 455 Q N -0.197 119.541 119.800 -0.103 0.000 2.187 455 Q HA -0.038 4.306 4.340 0.007 0.000 0.199 455 Q C 1.969 177.900 176.000 -0.116 0.000 0.957 455 Q CA 1.488 57.237 55.803 -0.089 0.000 0.857 455 Q CB -0.033 28.654 28.738 -0.086 0.000 0.929 455 Q HN 0.668 nan 8.270 nan 0.000 0.453 456 L N -0.588 120.513 121.223 -0.205 0.000 2.291 456 L HA -0.076 4.269 4.340 0.007 0.000 0.214 456 L C 0.813 177.614 176.870 -0.116 0.000 1.120 456 L CA 0.790 55.489 54.840 -0.235 0.000 0.799 456 L CB -0.158 41.667 42.059 -0.390 0.000 0.925 456 L HN 0.231 nan 8.230 nan 0.000 0.446 457 H N -1.387 117.641 119.070 -0.070 0.000 2.467 457 H HA 0.211 4.771 4.556 0.007 0.000 0.275 457 H C 0.498 175.788 175.328 -0.064 0.000 1.131 457 H CA -0.352 55.655 56.048 -0.069 0.000 0.989 457 H CB 0.893 30.608 29.762 -0.079 0.000 1.696 457 H HN 0.064 nan 8.280 nan 0.000 0.574 458 L N -0.485 120.757 121.223 0.032 0.000 3.217 458 L HA 0.381 4.726 4.340 0.007 0.000 0.288 458 L C 1.406 178.264 176.870 -0.020 0.000 1.202 458 L CA 0.434 55.270 54.840 -0.005 0.000 1.027 458 L CB 0.971 43.017 42.059 -0.023 0.000 1.427 458 L HN 0.276 nan 8.230 nan 0.000 0.600 459 A N -1.762 121.048 122.820 -0.016 0.000 2.551 459 A HA 0.790 5.114 4.320 0.007 0.000 0.252 459 A C 1.375 178.950 177.584 -0.014 0.000 1.199 459 A CA 0.709 52.728 52.037 -0.031 0.000 0.972 459 A CB 0.232 19.201 19.000 -0.051 0.000 1.153 459 A HN 0.156 nan 8.150 nan 0.000 0.559 460 A N -0.562 122.271 122.820 0.021 0.000 1.937 460 A HA 0.452 4.776 4.320 0.007 0.000 0.198 460 A C 0.994 178.567 177.584 -0.018 0.000 1.635 460 A CA 0.859 52.914 52.037 0.030 0.000 1.111 460 A CB -0.195 18.896 19.000 0.151 0.000 1.165 460 A HN 0.288 nan 8.150 nan 0.000 0.460 461 K N 0.000 120.400 120.400 -0.000 0.000 2.780 461 K HA 0.000 4.324 4.320 0.007 0.000 0.191 461 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 461 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 461 K HN 0.000 nan 8.250 nan 0.000 0.543