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 1sjm_1_A DATA FIRST_RESID 5 DATA SEQUENCE TAAEIAALPR QKVELVDPPF VHAHSQVAEG GPKVVEFTMV IEEKKIVIDD DATA SEQUENCE AGTEVHAMAF NGTVPGPLMV VHQDDYLELT LINPETNTLM HNIDFHAATG DATA SEQUENCE ALGGGGLTEI NPGEKTILRF KATKPGVFVY HCAPPGMVPW HVVSGMNGAI DATA SEQUENCE MVLPREGLHD GKGKALTYDK IYYVGEQDFY VPRDENGKYK KYEAPGDAYE DATA SEQUENCE DTVKVMRTLT PTHVVFNGAV GALTGDKAMT AAVGEKVLIV HSQANRDTRP DATA SEQUENCE HLIGGHGDYV WATGKFNTPP DVDQETWFIP GGAAGAAFYT FQQPGIYAYV DATA SEQUENCE NHNLIEAFEL GAAAHFKVTG EWNDDLMTSV LAPSG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.698 174.700 -0.004 0.000 1.109 5 T CA 0.000 62.103 62.100 0.005 0.000 1.349 5 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 6 A N 0.888 123.703 122.820 -0.009 0.000 1.908 6 A HA 0.275 4.597 4.320 0.003 0.000 0.218 6 A C 2.576 180.140 177.584 -0.032 0.000 1.181 6 A CA 2.683 54.707 52.037 -0.022 0.000 0.627 6 A CB -1.513 17.476 19.000 -0.018 0.000 0.818 6 A HN 1.707 nan 8.150 nan 0.000 0.445 7 A N -0.477 122.329 122.820 -0.025 0.000 1.930 7 A HA -0.136 4.186 4.320 0.003 0.000 0.217 7 A C 1.903 179.468 177.584 -0.032 0.000 1.175 7 A CA 1.603 53.623 52.037 -0.028 0.000 0.627 7 A CB -0.482 18.505 19.000 -0.020 0.000 0.815 7 A HN 0.642 nan 8.150 nan 0.000 0.443 8 E N -0.256 119.929 120.200 -0.024 0.000 2.077 8 E HA -0.159 4.193 4.350 0.003 0.000 0.193 8 E C 1.833 178.410 176.600 -0.037 0.000 0.989 8 E CA 1.339 57.727 56.400 -0.020 0.000 0.800 8 E CB -0.287 29.412 29.700 -0.002 0.000 0.746 8 E HN 0.714 nan 8.360 nan 0.000 0.452 9 I N 0.958 121.495 120.570 -0.055 0.000 2.252 9 I HA -0.241 3.930 4.170 0.003 0.000 0.245 9 I C 2.482 178.501 176.117 -0.163 0.000 1.102 9 I CA 0.937 62.158 61.300 -0.131 0.000 1.385 9 I CB -0.265 37.641 38.000 -0.156 0.000 1.064 9 I HN 0.075 nan 8.210 nan 0.000 0.414 10 A N 0.594 123.346 122.820 -0.114 0.000 2.019 10 A HA -0.042 4.279 4.320 0.003 0.000 0.219 10 A C 2.390 179.923 177.584 -0.086 0.000 1.164 10 A CA 1.627 53.602 52.037 -0.103 0.000 0.644 10 A CB -0.599 18.357 19.000 -0.073 0.000 0.805 10 A HN 0.434 nan 8.150 nan 0.000 0.449 11 A N -0.703 122.076 122.820 -0.068 0.000 2.169 11 A HA 0.399 4.721 4.320 0.003 0.000 0.212 11 A C 0.905 178.457 177.584 -0.053 0.000 1.153 11 A CA -0.227 51.779 52.037 -0.052 0.000 0.756 11 A CB -0.377 18.601 19.000 -0.037 0.000 0.813 11 A HN 0.436 nan 8.150 nan 0.000 0.471 12 L N 1.125 122.308 121.223 -0.067 0.000 2.485 12 L HA 0.152 4.493 4.340 0.003 0.000 0.275 12 L C -2.136 174.699 176.870 -0.058 0.000 1.207 12 L CA -1.600 53.208 54.840 -0.054 0.000 0.855 12 L CB 0.036 42.059 42.059 -0.060 0.000 1.114 12 L HN 0.089 nan 8.230 nan 0.000 0.485 13 P HA 0.177 nan 4.420 nan 0.000 0.269 13 P C -0.960 176.305 177.300 -0.059 0.000 1.209 13 P CA -0.302 62.770 63.100 -0.047 0.000 0.776 13 P CB 0.592 32.270 31.700 -0.036 0.000 0.876 14 R N 1.643 122.102 120.500 -0.068 0.000 2.393 14 R HA 0.478 4.820 4.340 0.003 0.000 0.310 14 R C -0.223 176.025 176.300 -0.086 0.000 0.968 14 R CA -0.412 55.638 56.100 -0.084 0.000 0.867 14 R CB 1.012 31.260 30.300 -0.086 0.000 1.124 14 R HN 0.434 nan 8.270 nan 0.000 0.450 15 Q N 2.445 122.178 119.800 -0.112 0.000 2.292 15 Q HA 0.321 4.663 4.340 0.003 0.000 0.270 15 Q C -1.107 174.776 176.000 -0.194 0.000 1.024 15 Q CA -0.713 55.017 55.803 -0.123 0.000 0.768 15 Q CB 1.377 30.055 28.738 -0.101 0.000 1.250 15 Q HN 0.411 nan 8.270 nan 0.000 0.447 16 K N 1.961 122.257 120.400 -0.172 0.000 2.249 16 K HA 0.453 4.775 4.320 0.003 0.000 0.280 16 K C -0.887 175.571 176.600 -0.238 0.000 1.033 16 K CA -0.424 55.734 56.287 -0.215 0.000 0.946 16 K CB 1.558 33.979 32.500 -0.131 0.000 1.005 16 K HN 0.305 nan 8.250 nan 0.000 0.469 17 V N 2.830 122.525 119.914 -0.365 0.000 2.540 17 V HA 0.153 4.275 4.120 0.003 0.000 0.302 17 V C -0.425 175.575 176.094 -0.156 0.000 1.035 17 V CA -0.945 61.170 62.300 -0.308 0.000 0.873 17 V CB 1.777 33.265 31.823 -0.558 0.000 0.992 17 V HN 0.724 nan 8.190 nan 0.000 0.428 18 E N 4.087 124.261 120.200 -0.045 0.000 2.194 18 E HA 0.421 4.772 4.350 0.003 0.000 0.284 18 E C -0.758 175.895 176.600 0.089 0.000 1.035 18 E CA -0.303 56.117 56.400 0.033 0.000 0.836 18 E CB 1.314 31.040 29.700 0.044 0.000 1.070 18 E HN 0.460 nan 8.360 nan 0.000 0.401 19 L N 2.935 124.234 121.223 0.127 0.000 2.453 19 L HA 0.298 4.639 4.340 0.003 0.000 0.261 19 L C 0.139 177.120 176.870 0.186 0.000 1.179 19 L CA -0.503 54.443 54.840 0.177 0.000 0.813 19 L CB 0.679 42.835 42.059 0.161 0.000 1.110 19 L HN 0.355 nan 8.230 nan 0.000 0.466 20 V N -2.329 117.725 119.914 0.234 0.000 3.001 20 V HA 0.530 4.652 4.120 0.003 0.000 0.314 20 V C -0.876 175.357 176.094 0.232 0.000 1.099 20 V CA -1.077 61.350 62.300 0.211 0.000 0.989 20 V CB 2.013 33.968 31.823 0.219 0.000 1.040 20 V HN 0.527 nan 8.190 nan 0.000 0.434 21 D N 3.102 123.635 120.400 0.221 0.000 2.345 21 D HA 0.429 5.071 4.640 0.003 0.000 0.247 21 D C -2.536 173.928 176.300 0.273 0.000 1.108 21 D CA -1.205 52.927 54.000 0.220 0.000 0.894 21 D CB 1.215 42.124 40.800 0.181 0.000 1.203 21 D HN 0.507 nan 8.370 nan 0.000 0.430 22 P HA 0.059 nan 4.420 nan 0.000 0.268 22 P C -1.886 175.437 177.300 0.040 0.000 1.208 22 P CA -0.862 62.309 63.100 0.119 0.000 0.777 22 P CB 0.147 31.854 31.700 0.012 0.000 0.875 23 P HA 0.077 nan 4.420 nan 0.000 0.257 23 P C -0.258 176.953 177.300 -0.149 0.000 1.281 23 P CA 0.224 63.190 63.100 -0.223 0.000 0.826 23 P CB 0.125 31.590 31.700 -0.393 0.000 1.237 24 F N 0.086 120.141 119.950 0.175 0.000 2.403 24 F HA 0.272 4.800 4.527 0.003 0.000 0.320 24 F C 1.113 176.992 175.800 0.131 0.000 1.176 24 F CA -0.429 57.653 58.000 0.136 0.000 1.206 24 F CB 0.427 39.493 39.000 0.112 0.000 1.235 24 F HN -0.354 nan 8.300 nan 0.000 0.565 25 V N 0.319 120.401 119.914 0.280 0.000 2.709 25 V HA 0.211 4.333 4.120 0.003 0.000 0.308 25 V C -0.074 176.132 176.094 0.186 0.000 1.062 25 V CA -1.084 61.320 62.300 0.173 0.000 0.901 25 V CB 1.582 33.446 31.823 0.069 0.000 1.003 25 V HN 0.820 nan 8.190 nan 0.000 0.425 26 H N 2.763 121.970 119.070 0.229 0.000 2.730 26 H HA 0.512 5.069 4.556 0.003 0.000 0.376 26 H C 0.261 175.772 175.328 0.306 0.000 1.299 26 H CA 0.016 56.203 56.048 0.231 0.000 1.447 26 H CB 0.952 30.852 29.762 0.230 0.000 1.493 26 H HN 0.795 nan 8.280 nan 0.000 0.619 27 A N 2.732 125.774 122.820 0.371 0.000 2.548 27 A HA 0.150 4.472 4.320 0.003 0.000 0.247 27 A C 0.138 177.927 177.584 0.340 0.000 1.067 27 A CA 0.498 52.687 52.037 0.253 0.000 0.757 27 A CB -0.663 18.455 19.000 0.196 0.000 0.996 27 A HN 1.021 nan 8.150 nan 0.000 0.504 28 H N -0.207 118.912 119.070 0.083 0.000 2.981 28 H HA 0.670 5.228 4.556 0.003 0.000 0.327 28 H C -1.052 174.331 175.328 0.091 0.000 1.342 28 H CA -0.299 55.814 56.048 0.109 0.000 1.123 28 H CB 0.773 30.567 29.762 0.053 0.000 1.851 28 H HN 0.753 nan 8.280 nan 0.000 0.531 29 S N 0.358 116.171 115.700 0.189 0.000 2.501 29 S HA 0.219 4.690 4.470 0.003 0.000 0.301 29 S C 0.674 175.424 174.600 0.249 0.000 1.096 29 S CA -0.756 57.494 58.200 0.083 0.000 1.063 29 S CB 2.819 66.047 63.200 0.046 0.000 1.042 29 S HN 0.724 nan 8.310 nan 0.000 0.494 30 Q N 1.018 120.863 119.800 0.074 0.000 2.016 30 Q HA 0.026 4.368 4.340 0.003 0.000 0.200 30 Q C 0.184 176.311 176.000 0.212 0.000 0.978 30 Q CA 1.099 56.961 55.803 0.099 0.000 0.833 30 Q CB -0.145 28.474 28.738 -0.197 0.000 0.895 30 Q HN 0.672 nan 8.270 nan 0.000 0.427 31 V N 1.670 121.618 119.914 0.057 0.000 2.583 31 V HA 0.227 4.348 4.120 0.003 0.000 0.287 31 V C 0.114 176.106 176.094 -0.171 0.000 1.051 31 V CA -0.576 61.721 62.300 -0.005 0.000 1.010 31 V CB 0.920 32.720 31.823 -0.038 0.000 0.988 31 V HN 0.286 nan 8.190 nan 0.000 0.478 32 A N 4.539 127.097 122.820 -0.437 0.000 2.531 32 A HA 0.209 4.530 4.320 0.003 0.000 0.236 32 A C 0.323 177.728 177.584 -0.298 0.000 1.062 32 A CA -0.035 51.569 52.037 -0.721 0.000 0.760 32 A CB -0.083 18.570 19.000 -0.577 0.000 0.995 32 A HN 0.886 nan 8.150 nan 0.000 0.501 33 E N 1.255 121.317 120.200 -0.230 0.000 2.055 33 E HA 0.485 4.837 4.350 0.003 0.000 0.274 33 E C 0.662 177.208 176.600 -0.089 0.000 0.949 33 E CA 0.460 56.792 56.400 -0.114 0.000 0.775 33 E CB 0.988 30.647 29.700 -0.068 0.000 1.097 33 E HN 1.351 nan 8.360 nan 0.000 0.404 34 G N 2.410 111.166 108.800 -0.073 0.000 2.681 34 G HA2 -0.177 3.784 3.960 0.003 0.000 0.220 34 G HA3 -0.177 3.784 3.960 0.003 0.000 0.220 34 G C 0.328 175.196 174.900 -0.053 0.000 1.353 34 G CA -0.755 44.314 45.100 -0.052 0.000 0.872 34 G HN 0.703 nan 8.290 nan 0.000 0.557 35 G N -0.241 108.540 108.800 -0.032 0.000 2.563 35 G HA2 0.680 4.642 3.960 0.003 0.000 0.283 35 G HA3 0.680 4.642 3.960 0.003 0.000 0.283 35 G C -2.235 172.660 174.900 -0.007 0.000 1.309 35 G CA -0.309 44.779 45.100 -0.019 0.000 1.022 35 G HN 0.699 nan 8.290 nan 0.000 0.501 36 P HA 0.170 nan 4.420 nan 0.000 0.265 36 P C -0.506 176.830 177.300 0.059 0.000 1.187 36 P CA 0.483 63.611 63.100 0.046 0.000 0.766 36 P CB 0.528 32.273 31.700 0.076 0.000 0.820 37 K N 0.795 121.239 120.400 0.072 0.000 2.443 37 K HA 0.528 4.850 4.320 0.003 0.000 0.251 37 K C -1.198 175.452 176.600 0.083 0.000 0.972 37 K CA -1.136 55.179 56.287 0.047 0.000 0.833 37 K CB 1.989 34.494 32.500 0.008 0.000 1.317 37 K HN 0.004 nan 8.250 nan 0.000 0.441 38 V N 2.499 122.419 119.914 0.010 0.000 2.334 38 V HA 0.145 4.267 4.120 0.003 0.000 0.267 38 V C -0.333 175.709 176.094 -0.086 0.000 1.040 38 V CA -0.747 61.538 62.300 -0.024 0.000 0.866 38 V CB 0.973 32.728 31.823 -0.114 0.000 1.019 38 V HN 0.414 nan 8.190 nan 0.000 0.468 39 V N 5.387 125.237 119.914 -0.107 0.000 2.364 39 V HA 0.325 4.446 4.120 0.003 0.000 0.272 39 V C 0.255 176.136 176.094 -0.356 0.000 1.036 39 V CA -0.567 61.591 62.300 -0.236 0.000 0.880 39 V CB 1.099 32.812 31.823 -0.183 0.000 0.991 39 V HN 0.883 nan 8.190 nan 0.000 0.460 40 E N 4.631 124.564 120.200 -0.446 0.000 2.156 40 E HA 0.615 4.966 4.350 0.003 0.000 0.279 40 E C -1.317 174.954 176.600 -0.547 0.000 0.965 40 E CA -0.226 55.967 56.400 -0.345 0.000 0.789 40 E CB 1.608 31.186 29.700 -0.203 0.000 1.098 40 E HN 0.545 nan 8.360 nan 0.000 0.397 41 F N 0.507 120.409 119.950 -0.080 0.000 2.577 41 F HA 0.455 4.984 4.527 0.003 0.000 0.318 41 F C 0.216 175.994 175.800 -0.037 0.000 1.065 41 F CA -0.761 57.196 58.000 -0.072 0.000 0.929 41 F CB 2.442 41.392 39.000 -0.083 0.000 1.237 41 F HN 0.165 nan 8.300 nan 0.000 0.468 42 T N 3.350 118.012 114.554 0.180 0.000 2.848 42 T HA 0.650 5.002 4.350 0.003 0.000 0.285 42 T C -0.667 174.102 174.700 0.115 0.000 0.995 42 T CA -0.657 61.512 62.100 0.116 0.000 0.970 42 T CB 1.215 70.126 68.868 0.073 0.000 0.976 42 T HN 0.391 nan 8.240 nan 0.000 0.441 43 M N 2.750 122.414 119.600 0.106 0.000 2.393 43 M HA 0.510 4.992 4.480 0.003 0.000 0.299 43 M C -1.053 175.320 176.300 0.122 0.000 1.103 43 M CA -1.047 54.324 55.300 0.118 0.000 0.910 43 M CB 2.514 35.192 32.600 0.130 0.000 1.659 43 M HN 0.231 nan 8.290 nan 0.000 0.445 44 V N 3.942 123.919 119.914 0.105 0.000 2.427 44 V HA 0.448 4.569 4.120 0.003 0.000 0.286 44 V C -0.010 176.122 176.094 0.062 0.000 1.034 44 V CA -0.625 61.721 62.300 0.078 0.000 0.893 44 V CB 1.588 33.444 31.823 0.056 0.000 0.982 44 V HN 0.691 nan 8.190 nan 0.000 0.452 45 I N 4.323 124.900 120.570 0.013 0.000 2.441 45 I HA 0.298 4.470 4.170 0.003 0.000 0.287 45 I C 0.347 176.401 176.117 -0.105 0.000 1.049 45 I CA 0.119 61.350 61.300 -0.115 0.000 1.381 45 I CB 0.635 38.474 38.000 -0.268 0.000 1.409 45 I HN 0.644 nan 8.210 nan 0.000 0.523 46 E N 6.113 126.240 120.200 -0.121 0.000 2.165 46 E HA 0.321 4.673 4.350 0.003 0.000 0.266 46 E C -1.113 175.420 176.600 -0.112 0.000 0.889 46 E CA -0.661 55.691 56.400 -0.079 0.000 0.756 46 E CB 1.652 31.329 29.700 -0.037 0.000 1.131 46 E HN 0.501 nan 8.360 nan 0.000 0.411 47 E N 3.792 123.951 120.200 -0.069 0.000 2.130 47 E HA 0.218 4.569 4.350 0.003 0.000 0.284 47 E C -0.591 176.000 176.600 -0.015 0.000 1.018 47 E CA -0.312 56.061 56.400 -0.045 0.000 0.817 47 E CB 0.796 30.503 29.700 0.011 0.000 1.078 47 E HN 0.347 nan 8.360 nan 0.000 0.396 48 K N 1.544 121.923 120.400 -0.034 0.000 2.568 48 K HA 0.394 4.716 4.320 0.003 0.000 0.273 48 K C -1.058 175.470 176.600 -0.120 0.000 0.951 48 K CA -1.098 55.160 56.287 -0.049 0.000 0.854 48 K CB 1.469 33.942 32.500 -0.046 0.000 1.424 48 K HN 0.034 nan 8.250 nan 0.000 0.427 49 K N 2.385 122.674 120.400 -0.185 0.000 2.322 49 K HA 0.290 4.611 4.320 0.003 0.000 0.283 49 K C 0.048 176.533 176.600 -0.192 0.000 1.042 49 K CA -0.333 55.777 56.287 -0.295 0.000 0.958 49 K CB 0.318 32.623 32.500 -0.325 0.000 0.984 49 K HN 0.595 nan 8.250 nan 0.000 0.473 50 I N -1.112 119.332 120.570 -0.209 0.000 2.740 50 I HA 0.457 4.629 4.170 0.003 0.000 0.303 50 I C -0.581 175.416 176.117 -0.200 0.000 1.044 50 I CA -1.339 59.861 61.300 -0.167 0.000 1.064 50 I CB 1.861 39.779 38.000 -0.136 0.000 1.249 50 I HN 0.081 nan 8.210 nan 0.000 0.433 51 V N 5.335 125.158 119.914 -0.152 0.000 2.407 51 V HA 0.279 4.401 4.120 0.003 0.000 0.278 51 V C 0.899 176.902 176.094 -0.152 0.000 1.037 51 V CA -0.321 61.887 62.300 -0.153 0.000 0.900 51 V CB 1.383 33.147 31.823 -0.099 0.000 0.983 51 V HN 0.833 nan 8.190 nan 0.000 0.459 52 I N 0.346 120.793 120.570 -0.206 0.000 4.139 52 I HA 0.453 4.625 4.170 0.003 0.000 0.335 52 I C 0.157 176.236 176.117 -0.063 0.000 1.327 52 I CA -0.074 61.122 61.300 -0.173 0.000 1.112 52 I CB 0.591 38.376 38.000 -0.359 0.000 1.058 52 I HN 0.664 nan 8.210 nan 0.000 0.396 53 D N -0.263 120.106 120.400 -0.052 0.000 2.752 53 D HA 0.108 4.750 4.640 0.003 0.000 0.313 53 D C -0.025 176.274 176.300 -0.003 0.000 1.225 53 D CA -0.209 53.798 54.000 0.012 0.000 0.976 53 D CB 0.354 41.210 40.800 0.093 0.000 1.443 53 D HN 0.028 nan 8.370 nan 0.000 0.515 54 D N -0.993 119.413 120.400 0.010 0.000 2.363 54 D HA 0.105 4.747 4.640 0.003 0.000 0.226 54 D C 1.057 177.367 176.300 0.017 0.000 1.020 54 D CA 0.534 54.538 54.000 0.008 0.000 0.892 54 D CB -0.300 40.504 40.800 0.007 0.000 0.900 54 D HN 0.438 nan 8.370 nan 0.000 0.531 55 A N -0.328 122.512 122.820 0.033 0.000 2.423 55 A HA 0.604 4.926 4.320 0.003 0.000 0.246 55 A C 1.769 179.373 177.584 0.033 0.000 1.278 55 A CA 0.150 52.216 52.037 0.049 0.000 0.903 55 A CB -0.434 18.627 19.000 0.102 0.000 0.997 55 A HN 0.462 nan 8.150 nan 0.000 0.510 56 G N -0.386 108.414 108.800 0.001 0.000 2.153 56 G HA2 -0.245 3.717 3.960 0.003 0.000 0.252 56 G HA3 -0.245 3.717 3.960 0.003 0.000 0.252 56 G C 0.345 175.217 174.900 -0.046 0.000 0.994 56 G CA 0.461 45.547 45.100 -0.023 0.000 0.698 56 G HN 0.608 nan 8.290 nan 0.000 0.521 57 T N 1.239 115.751 114.554 -0.069 0.000 2.902 57 T HA 0.398 4.749 4.350 0.003 0.000 0.301 57 T C 0.418 174.976 174.700 -0.236 0.000 1.012 57 T CA 0.513 62.516 62.100 -0.163 0.000 1.151 57 T CB 1.073 69.737 68.868 -0.340 0.000 0.946 57 T HN 0.469 nan 8.240 nan 0.000 0.542 58 E N 1.559 121.636 120.200 -0.207 0.000 2.191 58 E HA 0.574 4.926 4.350 0.003 0.000 0.274 58 E C -0.897 175.536 176.600 -0.278 0.000 0.948 58 E CA -0.840 55.424 56.400 -0.226 0.000 0.802 58 E CB 1.862 31.472 29.700 -0.150 0.000 1.137 58 E HN 0.243 nan 8.360 nan 0.000 0.397 59 V N 2.520 122.220 119.914 -0.357 0.000 2.604 59 V HA 0.118 4.240 4.120 0.003 0.000 0.305 59 V C -0.411 175.528 176.094 -0.259 0.000 1.043 59 V CA -0.811 61.282 62.300 -0.345 0.000 0.888 59 V CB 1.739 33.139 31.823 -0.704 0.000 0.995 59 V HN 0.704 nan 8.190 nan 0.000 0.429 60 H N 3.703 122.704 119.070 -0.115 0.000 3.205 60 H HA 0.363 4.921 4.556 0.003 0.000 0.262 60 H C 0.491 175.732 175.328 -0.146 0.000 1.333 60 H CA 0.147 56.139 56.048 -0.093 0.000 1.499 60 H CB 0.791 30.530 29.762 -0.038 0.000 1.609 60 H HN 0.786 nan 8.280 nan 0.000 0.498 61 A N 4.215 126.982 122.820 -0.089 0.000 2.407 61 A HA 0.377 4.699 4.320 0.003 0.000 0.248 61 A C 0.431 177.941 177.584 -0.124 0.000 1.082 61 A CA -0.256 51.730 52.037 -0.084 0.000 0.785 61 A CB 0.402 19.363 19.000 -0.064 0.000 1.020 61 A HN 0.722 nan 8.150 nan 0.000 0.489 62 M N 2.148 121.643 119.600 -0.176 0.000 2.022 62 M HA 0.473 4.955 4.480 0.003 0.000 0.298 62 M C -0.332 175.789 176.300 -0.298 0.000 0.909 62 M CA 0.035 55.164 55.300 -0.284 0.000 0.914 62 M CB 1.753 34.124 32.600 -0.382 0.000 1.486 62 M HN 0.728 nan 8.290 nan 0.000 0.415 63 A N 3.248 125.905 122.820 -0.272 0.000 2.310 63 A HA 0.757 5.079 4.320 0.003 0.000 0.304 63 A C -0.927 176.580 177.584 -0.129 0.000 1.231 63 A CA -0.527 51.420 52.037 -0.150 0.000 0.799 63 A CB 0.414 19.384 19.000 -0.050 0.000 1.162 63 A HN 0.668 nan 8.150 nan 0.000 0.486 64 F N 2.245 122.194 119.950 -0.002 0.000 2.578 64 F HA 0.111 4.640 4.527 0.003 0.000 0.381 64 F C 1.467 177.299 175.800 0.052 0.000 1.069 64 F CA 1.352 59.374 58.000 0.036 0.000 1.231 64 F CB 0.132 39.218 39.000 0.144 0.000 1.086 64 F HN 0.840 nan 8.300 nan 0.000 0.564 65 N N 1.972 120.807 118.700 0.225 0.000 2.753 65 N HA -0.225 4.517 4.740 0.003 0.000 0.251 65 N C 0.986 176.561 175.510 0.108 0.000 1.097 65 N CA 1.391 54.533 53.050 0.153 0.000 0.786 65 N CB -1.094 37.494 38.487 0.168 0.000 1.137 65 N HN 1.129 nan 8.380 nan 0.000 0.566 66 G N -2.612 106.233 108.800 0.075 0.000 2.179 66 G HA2 -0.295 3.666 3.960 0.003 0.000 0.260 66 G HA3 -0.295 3.666 3.960 0.003 0.000 0.260 66 G C 0.132 175.063 174.900 0.052 0.000 0.977 66 G CA 1.406 46.532 45.100 0.044 0.000 0.641 66 G HN 1.375 nan 8.290 nan 0.000 0.533 67 T N -2.611 111.994 114.554 0.084 0.000 2.908 67 T HA 0.726 5.078 4.350 0.003 0.000 0.290 67 T C -0.620 174.129 174.700 0.083 0.000 1.034 67 T CA -0.514 61.635 62.100 0.081 0.000 1.010 67 T CB 3.002 71.930 68.868 0.100 0.000 1.068 67 T HN 0.826 nan 8.240 nan 0.000 0.481 68 V N 3.952 123.901 119.914 0.058 0.000 2.376 68 V HA 0.471 4.593 4.120 0.003 0.000 0.287 68 V C -2.063 174.028 176.094 -0.005 0.000 1.015 68 V CA -1.870 60.456 62.300 0.044 0.000 0.834 68 V CB 1.301 33.169 31.823 0.076 0.000 1.001 68 V HN 0.845 nan 8.190 nan 0.000 0.428 69 P HA 0.206 nan 4.420 nan 0.000 0.275 69 P C 0.398 177.766 177.300 0.114 0.000 1.266 69 P CA 0.049 63.151 63.100 0.003 0.000 0.793 69 P CB 0.892 32.550 31.700 -0.069 0.000 1.074 70 G N 0.617 109.526 108.800 0.182 0.000 2.664 70 G HA2 0.280 4.241 3.960 0.003 0.000 0.242 70 G HA3 0.280 4.241 3.960 0.003 0.000 0.242 70 G C -2.274 172.807 174.900 0.303 0.000 1.225 70 G CA -0.861 44.415 45.100 0.294 0.000 0.849 70 G HN 0.426 nan 8.290 nan 0.000 0.581 71 P HA 0.141 nan 4.420 nan 0.000 0.274 71 P C -0.400 177.021 177.300 0.202 0.000 1.237 71 P CA -0.625 62.633 63.100 0.264 0.000 0.793 71 P CB 1.178 32.998 31.700 0.199 0.000 0.977 72 L N 2.625 123.919 121.223 0.119 0.000 2.361 72 L HA 0.237 4.578 4.340 0.003 0.000 0.278 72 L C 0.274 177.146 176.870 0.003 0.000 1.113 72 L CA 0.301 55.085 54.840 -0.094 0.000 0.849 72 L CB -0.279 41.649 42.059 -0.218 0.000 1.155 72 L HN 0.297 nan 8.230 nan 0.000 0.452 73 M N 5.010 124.549 119.600 -0.101 0.000 2.264 73 M HA 0.456 4.938 4.480 0.003 0.000 0.352 73 M C -0.965 175.338 176.300 0.005 0.000 1.173 73 M CA -0.619 54.531 55.300 -0.250 0.000 1.075 73 M CB 1.703 33.796 32.600 -0.845 0.000 1.621 73 M HN 0.263 nan 8.290 nan 0.000 0.457 74 V N 4.457 124.571 119.914 0.332 0.000 2.444 74 V HA 0.687 4.809 4.120 0.003 0.000 0.294 74 V C -0.239 175.986 176.094 0.219 0.000 1.022 74 V CA -0.701 61.650 62.300 0.084 0.000 0.850 74 V CB 1.583 33.208 31.823 -0.331 0.000 0.992 74 V HN 0.763 nan 8.190 nan 0.000 0.426 75 V N 1.968 121.915 119.914 0.055 0.000 3.119 75 V HA 0.755 4.876 4.120 0.003 0.000 0.311 75 V C -0.972 175.034 176.094 -0.148 0.000 1.259 75 V CA -0.854 61.481 62.300 0.059 0.000 1.067 75 V CB 2.293 34.154 31.823 0.063 0.000 1.123 75 V HN 0.817 nan 8.190 nan 0.000 0.463 76 H N -0.329 118.772 119.070 0.052 0.000 2.616 76 H HA 0.564 5.122 4.556 0.003 0.000 0.353 76 H C -0.220 175.114 175.328 0.010 0.000 1.170 76 H CA -0.286 55.788 56.048 0.044 0.000 1.212 76 H CB 1.284 31.067 29.762 0.036 0.000 1.653 76 H HN 0.903 nan 8.280 nan 0.000 0.537 77 Q N 1.265 121.145 119.800 0.134 0.000 2.286 77 Q HA -0.092 4.250 4.340 0.003 0.000 0.290 77 Q C -0.376 175.631 176.000 0.012 0.000 1.049 77 Q CA 0.579 56.418 55.803 0.061 0.000 0.923 77 Q CB 0.158 28.942 28.738 0.078 0.000 1.183 77 Q HN 0.730 nan 8.270 nan 0.000 0.383 78 D N 1.575 121.929 120.400 -0.076 0.000 2.911 78 D HA -0.168 4.474 4.640 0.003 0.000 0.199 78 D C -0.797 175.382 176.300 -0.201 0.000 1.041 78 D CA 1.150 55.055 54.000 -0.158 0.000 1.013 78 D CB -0.634 40.118 40.800 -0.080 0.000 1.093 78 D HN 0.611 nan 8.370 nan 0.000 0.431 79 D N -0.670 119.653 120.400 -0.129 0.000 2.371 79 D HA 0.237 4.879 4.640 0.003 0.000 0.242 79 D C 0.490 176.587 176.300 -0.339 0.000 1.218 79 D CA 0.305 54.246 54.000 -0.097 0.000 0.945 79 D CB 0.243 41.040 40.800 -0.005 0.000 1.137 79 D HN 0.053 nan 8.370 nan 0.000 0.464 80 Y N -0.209 119.989 120.300 -0.170 0.000 2.409 80 Y HA 0.420 4.972 4.550 0.003 0.000 0.339 80 Y C 0.164 175.842 175.900 -0.370 0.000 1.033 80 Y CA -0.847 57.079 58.100 -0.290 0.000 1.094 80 Y CB 1.302 39.636 38.460 -0.210 0.000 1.210 80 Y HN 0.099 nan 8.280 nan 0.000 0.456 81 L N 3.118 124.008 121.223 -0.555 0.000 2.287 81 L HA 0.495 4.837 4.340 0.003 0.000 0.287 81 L C -0.689 175.946 176.870 -0.391 0.000 1.022 81 L CA -0.413 54.119 54.840 -0.513 0.000 0.814 81 L CB 1.046 42.573 42.059 -0.887 0.000 1.217 81 L HN 0.742 nan 8.230 nan 0.000 0.420 82 E N 5.132 125.248 120.200 -0.140 0.000 2.207 82 E HA 0.288 4.639 4.350 0.003 0.000 0.250 82 E C -1.611 175.002 176.600 0.022 0.000 0.890 82 E CA -0.770 55.589 56.400 -0.068 0.000 0.749 82 E CB 1.452 31.108 29.700 -0.074 0.000 1.193 82 E HN 0.500 nan 8.360 nan 0.000 0.423 83 L N 4.002 125.264 121.223 0.066 0.000 2.282 83 L HA 0.445 4.787 4.340 0.003 0.000 0.288 83 L C -0.693 176.240 176.870 0.105 0.000 1.033 83 L CA -0.004 54.915 54.840 0.132 0.000 0.807 83 L CB 1.764 43.940 42.059 0.195 0.000 1.209 83 L HN 0.346 nan 8.230 nan 0.000 0.423 84 T N 6.533 121.143 114.554 0.092 0.000 2.728 84 T HA 0.452 4.804 4.350 0.003 0.000 0.296 84 T C -0.584 174.173 174.700 0.095 0.000 0.940 84 T CA -0.046 62.101 62.100 0.079 0.000 1.013 84 T CB 0.443 69.345 68.868 0.057 0.000 0.912 84 T HN 0.451 nan 8.240 nan 0.000 0.484 85 L N 5.687 126.972 121.223 0.103 0.000 2.313 85 L HA 0.673 5.015 4.340 0.003 0.000 0.283 85 L C -1.098 175.837 176.870 0.108 0.000 1.013 85 L CA -0.541 54.372 54.840 0.122 0.000 0.816 85 L CB 0.892 43.042 42.059 0.151 0.000 1.236 85 L HN 0.598 nan 8.230 nan 0.000 0.419 86 I N 4.497 125.128 120.570 0.102 0.000 2.436 86 I HA 0.387 4.559 4.170 0.003 0.000 0.289 86 I C -0.613 175.551 176.117 0.079 0.000 1.010 86 I CA -0.585 60.764 61.300 0.081 0.000 1.098 86 I CB 1.809 39.849 38.000 0.066 0.000 1.266 86 I HN 0.543 nan 8.210 nan 0.000 0.434 87 N N 8.172 126.922 118.700 0.083 0.000 2.621 87 N HA 0.429 5.170 4.740 0.003 0.000 0.237 87 N C -2.750 172.805 175.510 0.074 0.000 0.997 87 N CA -2.151 50.955 53.050 0.093 0.000 0.918 87 N CB 1.202 39.775 38.487 0.143 0.000 1.122 87 N HN 0.130 nan 8.380 nan 0.000 0.510 88 P HA 0.041 nan 4.420 nan 0.000 0.270 88 P C 0.597 177.926 177.300 0.049 0.000 1.223 88 P CA 0.028 63.156 63.100 0.047 0.000 0.785 88 P CB 0.560 32.282 31.700 0.037 0.000 0.923 89 E N 0.152 120.376 120.200 0.040 0.000 2.338 89 E HA -0.159 4.193 4.350 0.003 0.000 0.197 89 E C 0.853 177.475 176.600 0.037 0.000 1.007 89 E CA 1.474 57.897 56.400 0.037 0.000 0.849 89 E CB -0.884 28.834 29.700 0.030 0.000 0.774 89 E HN 0.475 nan 8.360 nan 0.000 0.506 90 T N -1.403 113.172 114.554 0.036 0.000 3.035 90 T HA -0.018 4.334 4.350 0.003 0.000 0.268 90 T C 0.849 175.574 174.700 0.042 0.000 1.109 90 T CA 0.028 62.149 62.100 0.035 0.000 1.119 90 T CB -0.236 68.650 68.868 0.030 0.000 0.900 90 T HN -0.033 nan 8.240 nan 0.000 0.503 91 N N 2.130 120.861 118.700 0.052 0.000 2.399 91 N HA 0.237 4.978 4.740 0.003 0.000 0.250 91 N C 1.413 176.961 175.510 0.063 0.000 1.272 91 N CA 0.628 53.720 53.050 0.070 0.000 0.928 91 N CB 1.295 39.848 38.487 0.109 0.000 1.158 91 N HN 0.500 nan 8.380 nan 0.000 0.463 92 T N -2.853 111.739 114.554 0.062 0.000 2.971 92 T HA 0.334 4.686 4.350 0.003 0.000 0.252 92 T C 0.607 175.319 174.700 0.020 0.000 1.022 92 T CA 0.055 62.180 62.100 0.041 0.000 0.980 92 T CB 0.015 68.908 68.868 0.041 0.000 1.044 92 T HN 0.212 nan 8.240 nan 0.000 0.501 93 L N 1.751 122.969 121.223 -0.009 0.000 2.333 93 L HA 0.601 4.943 4.340 0.003 0.000 0.269 93 L C 0.192 176.908 176.870 -0.257 0.000 1.010 93 L CA -1.368 53.398 54.840 -0.123 0.000 0.818 93 L CB 1.986 43.911 42.059 -0.222 0.000 1.306 93 L HN 0.161 nan 8.230 nan 0.000 0.430 94 M N 2.390 121.869 119.600 -0.200 0.000 2.238 94 M HA 0.249 4.730 4.480 0.003 0.000 0.347 94 M C -0.972 175.104 176.300 -0.374 0.000 1.173 94 M CA 0.519 55.714 55.300 -0.176 0.000 1.147 94 M CB 0.185 32.743 32.600 -0.069 0.000 1.547 94 M HN 0.549 nan 8.290 nan 0.000 0.455 95 H N 2.630 121.746 119.070 0.078 0.000 2.949 95 H HA 0.594 5.152 4.556 0.003 0.000 0.356 95 H C -0.900 174.462 175.328 0.056 0.000 1.212 95 H CA -0.681 55.409 56.048 0.070 0.000 1.136 95 H CB 1.858 31.646 29.762 0.044 0.000 1.869 95 H HN 0.793 nan 8.280 nan 0.000 0.556 96 N N 0.295 119.124 118.700 0.215 0.000 3.439 96 N HA 0.390 5.131 4.740 0.003 0.000 0.313 96 N C -1.479 174.165 175.510 0.224 0.000 1.598 96 N CA -0.688 52.465 53.050 0.171 0.000 0.830 96 N CB 1.869 40.412 38.487 0.094 0.000 1.849 96 N HN 0.627 nan 8.380 nan 0.000 0.598 97 I N -0.600 120.047 120.570 0.129 0.000 2.692 97 I HA 0.340 4.512 4.170 0.003 0.000 0.293 97 I C -1.906 174.148 176.117 -0.106 0.000 1.200 97 I CA -0.490 60.819 61.300 0.015 0.000 1.036 97 I CB 1.930 39.842 38.000 -0.146 0.000 1.258 97 I HN 0.605 nan 8.210 nan 0.000 0.421 98 D N 7.174 127.425 120.400 -0.248 0.000 2.425 98 D HA 0.330 4.972 4.640 0.003 0.000 0.240 98 D C -1.500 174.597 176.300 -0.338 0.000 1.080 98 D CA -0.066 53.784 54.000 -0.251 0.000 0.836 98 D CB 0.829 41.425 40.800 -0.341 0.000 1.125 98 D HN 0.201 nan 8.370 nan 0.000 0.525 99 F N 3.045 122.865 119.950 -0.217 0.000 2.391 99 F HA 0.250 4.778 4.527 0.003 0.000 0.359 99 F C 1.906 177.611 175.800 -0.159 0.000 1.122 99 F CA -0.496 57.357 58.000 -0.245 0.000 1.120 99 F CB 1.036 39.695 39.000 -0.569 0.000 1.142 99 F HN 0.512 nan 8.300 nan 0.000 0.483 100 H N 1.987 121.070 119.070 0.021 0.000 2.489 100 H HA -0.142 4.416 4.556 0.003 0.000 0.295 100 H C 1.944 177.212 175.328 -0.101 0.000 1.082 100 H CA 0.609 56.691 56.048 0.057 0.000 1.295 100 H CB 0.411 30.313 29.762 0.233 0.000 1.380 100 H HN 0.765 nan 8.280 nan 0.000 0.548 101 A N 1.084 123.722 122.820 -0.303 0.000 2.119 101 A HA 0.214 4.535 4.320 0.003 0.000 0.217 101 A C 1.437 178.632 177.584 -0.649 0.000 1.153 101 A CA 0.635 52.063 52.037 -1.016 0.000 0.692 101 A CB -0.072 18.398 19.000 -0.883 0.000 0.799 101 A HN 0.331 nan 8.150 nan 0.000 0.458 102 A N -0.970 121.435 122.820 -0.691 0.000 2.269 102 A HA 0.627 4.949 4.320 0.003 0.000 0.319 102 A C -0.056 177.345 177.584 -0.305 0.000 1.110 102 A CA -0.190 51.403 52.037 -0.740 0.000 0.847 102 A CB 0.524 18.764 19.000 -1.267 0.000 1.161 102 A HN 0.150 nan 8.150 nan 0.000 0.497 103 T N 0.523 114.971 114.554 -0.177 0.000 2.809 103 T HA 0.683 5.035 4.350 0.003 0.000 0.284 103 T C 0.017 174.688 174.700 -0.048 0.000 0.992 103 T CA 0.528 62.579 62.100 -0.083 0.000 0.957 103 T CB 0.965 69.807 68.868 -0.042 0.000 0.942 103 T HN 2.182 nan 8.240 nan 0.000 0.439 104 G N 1.850 110.627 108.800 -0.038 0.000 2.539 104 G HA2 0.425 4.387 3.960 0.003 0.000 0.686 104 G HA3 0.425 4.387 3.960 0.003 0.000 0.686 104 G C 0.153 175.046 174.900 -0.013 0.000 1.258 104 G CA -0.280 44.811 45.100 -0.015 0.000 0.846 104 G HN 1.750 nan 8.290 nan 0.000 0.647 105 A N -0.344 122.477 122.820 0.002 0.000 2.596 105 A HA 0.096 4.417 4.320 0.003 0.000 0.300 105 A C 1.461 179.049 177.584 0.006 0.000 1.495 105 A CA 1.695 53.738 52.037 0.009 0.000 0.769 105 A CB -1.868 17.143 19.000 0.019 0.000 1.047 105 A HN 2.552 nan 8.150 nan 0.000 0.436 106 L N -3.820 117.404 121.223 0.001 0.000 3.634 106 L HA -0.262 4.080 4.340 0.003 0.000 0.423 106 L C 1.576 178.441 176.870 -0.008 0.000 1.253 106 L CA 0.757 55.599 54.840 0.003 0.000 0.885 106 L CB -2.019 40.049 42.059 0.016 0.000 1.789 106 L HN 2.354 nan 8.230 nan 0.000 0.904 107 G N -1.759 107.024 108.800 -0.029 0.000 2.162 107 G HA2 0.030 3.992 3.960 0.003 0.000 0.260 107 G HA3 0.030 3.992 3.960 0.003 0.000 0.260 107 G C 1.153 176.033 174.900 -0.034 0.000 0.976 107 G CA 0.710 45.777 45.100 -0.056 0.000 0.655 107 G HN 1.848 nan 8.290 nan 0.000 0.533 108 G N -1.800 107.001 108.800 0.002 0.000 2.253 108 G HA2 0.125 4.087 3.960 0.003 0.000 0.209 108 G HA3 0.125 4.087 3.960 0.003 0.000 0.209 108 G C 1.954 176.886 174.900 0.053 0.000 0.997 108 G CA 1.055 46.189 45.100 0.057 0.000 0.640 108 G HN 1.827 nan 8.290 nan 0.000 0.496 109 G N 0.931 109.745 108.800 0.024 0.000 2.442 109 G HA2 0.191 4.153 3.960 0.003 0.000 0.219 109 G HA3 0.191 4.153 3.960 0.003 0.000 0.219 109 G C 1.746 176.667 174.900 0.035 0.000 1.141 109 G CA 1.870 46.986 45.100 0.027 0.000 0.763 109 G HN 1.499 nan 8.290 nan 0.000 0.554 110 G N 0.228 109.046 108.800 0.030 0.000 2.509 110 G HA2 0.037 3.998 3.960 0.003 0.000 0.218 110 G HA3 0.037 3.998 3.960 0.003 0.000 0.218 110 G C 1.460 176.381 174.900 0.035 0.000 1.124 110 G CA 0.359 45.476 45.100 0.029 0.000 0.776 110 G HN 0.454 nan 8.290 nan 0.000 0.547 111 L N 0.545 121.795 121.223 0.045 0.000 2.693 111 L HA 0.202 4.544 4.340 0.003 0.000 0.235 111 L C 1.672 178.579 176.870 0.062 0.000 1.127 111 L CA 0.811 55.682 54.840 0.051 0.000 0.914 111 L CB 0.584 42.677 42.059 0.057 0.000 1.193 111 L HN 0.248 nan 8.230 nan 0.000 0.502 112 T N -5.013 109.582 114.554 0.068 0.000 3.288 112 T HA 0.208 4.559 4.350 0.003 0.000 0.293 112 T C 0.305 175.055 174.700 0.083 0.000 1.008 112 T CA -0.427 61.724 62.100 0.085 0.000 0.929 112 T CB -0.047 68.886 68.868 0.109 0.000 1.152 112 T HN 0.063 nan 8.240 nan 0.000 0.517 113 E N 2.684 122.921 120.200 0.062 0.000 2.159 113 E HA 0.315 4.667 4.350 0.003 0.000 0.272 113 E C -0.024 176.610 176.600 0.056 0.000 1.138 113 E CA -0.178 56.254 56.400 0.053 0.000 0.915 113 E CB 0.256 29.975 29.700 0.031 0.000 1.028 113 E HN 0.706 nan 8.360 nan 0.000 0.423 114 I N 0.631 121.246 120.570 0.074 0.000 2.418 114 I HA 0.383 4.555 4.170 0.003 0.000 0.287 114 I C -0.365 175.793 176.117 0.068 0.000 1.008 114 I CA -1.026 60.319 61.300 0.075 0.000 1.104 114 I CB 1.385 39.443 38.000 0.096 0.000 1.264 114 I HN 0.160 nan 8.210 nan 0.000 0.438 115 N N 6.148 124.876 118.700 0.047 0.000 2.424 115 N HA 0.331 5.072 4.740 0.003 0.000 0.257 115 N C -2.592 172.950 175.510 0.055 0.000 1.250 115 N CA -1.105 51.967 53.050 0.036 0.000 0.946 115 N CB 0.283 38.785 38.487 0.024 0.000 1.175 115 N HN 0.453 nan 8.380 nan 0.000 0.477 116 P HA 0.011 nan 4.420 nan 0.000 0.261 116 P C 0.524 177.853 177.300 0.047 0.000 1.183 116 P CA 1.025 64.161 63.100 0.059 0.000 0.761 116 P CB 0.340 32.070 31.700 0.050 0.000 0.785 117 G N 1.664 110.493 108.800 0.049 0.000 2.175 117 G HA2 -0.192 3.770 3.960 0.003 0.000 0.244 117 G HA3 -0.192 3.770 3.960 0.003 0.000 0.244 117 G C -0.093 174.832 174.900 0.041 0.000 0.982 117 G CA -0.346 44.778 45.100 0.040 0.000 0.641 117 G HN 0.539 nan 8.290 nan 0.000 0.527 118 E N -0.023 120.207 120.200 0.050 0.000 2.263 118 E HA 0.639 4.991 4.350 0.003 0.000 0.264 118 E C 0.023 176.659 176.600 0.059 0.000 0.923 118 E CA -0.848 55.582 56.400 0.050 0.000 0.802 118 E CB 1.677 31.406 29.700 0.049 0.000 1.228 118 E HN 0.471 nan 8.360 nan 0.000 0.417 119 K N -0.285 120.148 120.400 0.055 0.000 2.433 119 K HA 0.734 5.055 4.320 0.003 0.000 0.252 119 K C -0.968 175.669 176.600 0.061 0.000 1.015 119 K CA -0.703 55.621 56.287 0.062 0.000 0.860 119 K CB 2.429 34.961 32.500 0.054 0.000 1.359 119 K HN 0.409 nan 8.250 nan 0.000 0.452 120 T N 0.272 114.867 114.554 0.069 0.000 2.853 120 T HA 0.529 4.881 4.350 0.003 0.000 0.311 120 T C -1.745 172.998 174.700 0.070 0.000 1.307 120 T CA -0.825 61.315 62.100 0.067 0.000 1.019 120 T CB 1.000 69.913 68.868 0.076 0.000 1.264 120 T HN 0.578 nan 8.240 nan 0.000 0.497 121 I N 3.610 124.217 120.570 0.061 0.000 2.447 121 I HA 0.538 4.710 4.170 0.003 0.000 0.287 121 I C -1.163 174.994 176.117 0.067 0.000 1.023 121 I CA -0.971 60.365 61.300 0.060 0.000 1.083 121 I CB 1.891 39.912 38.000 0.035 0.000 1.245 121 I HN 0.412 nan 8.210 nan 0.000 0.434 122 L N 7.227 128.506 121.223 0.092 0.000 2.341 122 L HA 0.593 4.934 4.340 0.003 0.000 0.278 122 L C -0.547 176.375 176.870 0.087 0.000 1.005 122 L CA -0.178 54.729 54.840 0.113 0.000 0.818 122 L CB 1.518 43.686 42.059 0.182 0.000 1.259 122 L HN 0.584 nan 8.230 nan 0.000 0.418 123 R N 4.498 125.043 120.500 0.075 0.000 2.562 123 R HA 0.689 5.031 4.340 0.003 0.000 0.298 123 R C -1.726 174.656 176.300 0.136 0.000 0.961 123 R CA -0.569 55.553 56.100 0.035 0.000 0.881 123 R CB 1.238 31.540 30.300 0.003 0.000 1.159 123 R HN 0.670 nan 8.270 nan 0.000 0.450 124 F N 0.511 120.439 119.950 -0.036 0.000 2.613 124 F HA 0.489 5.018 4.527 0.003 0.000 0.310 124 F C -1.278 174.483 175.800 -0.064 0.000 1.085 124 F CA -1.253 56.717 58.000 -0.051 0.000 0.945 124 F CB 1.280 40.184 39.000 -0.160 0.000 1.298 124 F HN 0.281 nan 8.300 nan 0.000 0.455 125 K N 2.192 122.598 120.400 0.011 0.000 2.258 125 K HA 0.676 4.998 4.320 0.003 0.000 0.284 125 K C -0.427 176.077 176.600 -0.159 0.000 1.051 125 K CA -0.535 55.507 56.287 -0.409 0.000 0.923 125 K CB 1.227 33.462 32.500 -0.442 0.000 1.046 125 K HN 0.939 nan 8.250 nan 0.000 0.474 126 A N 3.948 126.591 122.820 -0.296 0.000 2.915 126 A HA 0.077 4.399 4.320 0.003 0.000 0.292 126 A C 1.014 178.537 177.584 -0.102 0.000 1.632 126 A CA -0.340 51.628 52.037 -0.116 0.000 1.337 126 A CB -0.602 18.302 19.000 -0.160 0.000 1.111 126 A HN 0.922 nan 8.150 nan 0.000 0.569 127 T N -1.226 113.285 114.554 -0.072 0.000 3.055 127 T HA 0.101 4.453 4.350 0.003 0.000 0.265 127 T C 0.638 175.342 174.700 0.006 0.000 1.111 127 T CA 0.833 62.903 62.100 -0.049 0.000 1.118 127 T CB -0.142 68.703 68.868 -0.038 0.000 0.909 127 T HN 0.502 nan 8.240 nan 0.000 0.501 128 K N 2.568 122.988 120.400 0.034 0.000 2.376 128 K HA 0.447 4.769 4.320 0.003 0.000 0.257 128 K C -3.053 173.695 176.600 0.246 0.000 0.939 128 K CA -2.430 53.941 56.287 0.141 0.000 0.809 128 K CB 2.264 34.890 32.500 0.209 0.000 1.121 128 K HN 0.085 nan 8.250 nan 0.000 0.425 129 P HA 0.315 nan 4.420 nan 0.000 0.285 129 P C -0.284 177.068 177.300 0.086 0.000 1.259 129 P CA -0.047 63.207 63.100 0.257 0.000 0.794 129 P CB 1.570 33.429 31.700 0.264 0.000 0.940 130 G N 1.012 109.753 108.800 -0.098 0.000 2.337 130 G HA2 0.340 4.302 3.960 0.003 0.000 0.298 130 G HA3 0.340 4.302 3.960 0.003 0.000 0.298 130 G C -1.138 173.413 174.900 -0.582 0.000 1.335 130 G CA -0.401 44.093 45.100 -1.010 0.000 0.875 130 G HN 0.491 nan 8.290 nan 0.000 0.579 131 V N -2.012 117.451 119.914 -0.753 0.000 2.539 131 V HA 0.928 5.050 4.120 0.003 0.000 0.292 131 V C -0.561 175.276 176.094 -0.428 0.000 1.045 131 V CA -0.905 61.210 62.300 -0.310 0.000 0.945 131 V CB 0.901 32.609 31.823 -0.192 0.000 0.993 131 V HN 0.771 nan 8.190 nan 0.000 0.464 132 F N 1.549 121.469 119.950 -0.051 0.000 2.591 132 F HA 0.614 5.143 4.527 0.003 0.000 0.309 132 F C 0.061 175.854 175.800 -0.011 0.000 1.098 132 F CA -0.995 57.017 58.000 0.020 0.000 0.937 132 F CB 2.213 41.262 39.000 0.083 0.000 1.250 132 F HN 0.431 nan 8.300 nan 0.000 0.447 133 V N 2.836 122.818 119.914 0.113 0.000 2.843 133 V HA 0.059 4.181 4.120 0.003 0.000 0.305 133 V C -0.656 175.335 176.094 -0.172 0.000 1.065 133 V CA -0.028 62.192 62.300 -0.134 0.000 1.116 133 V CB 0.520 32.181 31.823 -0.270 0.000 0.968 133 V HN 0.645 nan 8.190 nan 0.000 0.487 134 Y N 2.694 122.845 120.300 -0.248 0.000 2.536 134 Y HA 0.878 5.430 4.550 0.003 0.000 0.347 134 Y C -0.513 175.237 175.900 -0.250 0.000 1.000 134 Y CA -1.395 56.445 58.100 -0.433 0.000 1.051 134 Y CB 1.516 39.522 38.460 -0.757 0.000 1.259 134 Y HN 0.855 nan 8.280 nan 0.000 0.468 135 H N -0.254 118.791 119.070 -0.043 0.000 3.037 135 H HA 0.481 5.039 4.556 0.003 0.000 0.336 135 H C -1.475 174.006 175.328 0.255 0.000 1.323 135 H CA -1.500 54.630 56.048 0.136 0.000 1.159 135 H CB 0.691 30.470 29.762 0.029 0.000 1.882 135 H HN 1.139 nan 8.280 nan 0.000 0.535 136 C N 1.768 121.380 119.300 0.519 0.000 2.657 136 C HA 0.756 5.218 4.460 0.003 0.000 0.404 136 C C 0.745 175.929 174.990 0.323 0.000 1.291 136 C CA 0.721 59.953 59.018 0.356 0.000 2.218 136 C CB -0.899 27.001 27.740 0.266 0.000 2.687 136 C HN 1.034 nan 8.230 nan 0.000 0.634 137 A N 5.810 128.724 122.820 0.157 0.000 3.399 137 A HA 0.496 4.817 4.320 0.003 0.000 0.262 137 A C -2.951 174.638 177.584 0.009 0.000 1.145 137 A CA -0.623 51.492 52.037 0.129 0.000 0.916 137 A CB 0.158 19.264 19.000 0.177 0.000 1.360 137 A HN 0.702 nan 8.150 nan 0.000 0.628 138 P HA 0.370 nan 4.420 nan 0.000 0.276 138 P C -2.693 174.576 177.300 -0.052 0.000 1.243 138 P CA -1.052 61.969 63.100 -0.130 0.000 0.768 138 P CB 0.250 31.762 31.700 -0.314 0.000 0.856 139 P HA 0.008 nan 4.420 nan 0.000 0.262 139 P C 1.144 178.450 177.300 0.012 0.000 1.182 139 P CA 1.364 64.470 63.100 0.009 0.000 0.761 139 P CB 0.066 31.772 31.700 0.009 0.000 0.795 140 G N 2.755 111.574 108.800 0.032 0.000 2.205 140 G HA2 -0.310 3.652 3.960 0.003 0.000 0.261 140 G HA3 -0.310 3.652 3.960 0.003 0.000 0.261 140 G C 0.437 175.390 174.900 0.087 0.000 0.980 140 G CA 0.306 45.432 45.100 0.042 0.000 0.632 140 G HN 0.530 nan 8.290 nan 0.000 0.533 141 M N 0.409 120.076 119.600 0.112 0.000 3.017 141 M HA 0.275 4.757 4.480 0.003 0.000 0.423 141 M C 1.644 178.092 176.300 0.246 0.000 1.395 141 M CA -0.212 55.245 55.300 0.262 0.000 0.816 141 M CB 1.192 34.002 32.600 0.349 0.000 1.440 141 M HN 0.020 nan 8.290 nan 0.000 0.506 142 V N 1.805 121.810 119.914 0.151 0.000 2.237 142 V HA -0.138 3.984 4.120 0.003 0.000 0.245 142 V C -0.487 175.711 176.094 0.173 0.000 1.046 142 V CA 2.049 64.430 62.300 0.137 0.000 1.007 142 V CB -1.542 30.354 31.823 0.122 0.000 0.638 142 V HN 0.342 nan 8.190 nan 0.000 0.445 143 P HA -0.199 nan 4.420 nan 0.000 0.218 143 P C 1.438 178.863 177.300 0.207 0.000 1.149 143 P CA 1.654 64.819 63.100 0.109 0.000 0.817 143 P CB -0.182 31.540 31.700 0.036 0.000 0.785 144 W N 1.351 122.707 121.300 0.092 0.000 2.355 144 W HA -0.165 4.497 4.660 0.003 0.000 0.309 144 W C 2.474 179.113 176.519 0.200 0.000 1.206 144 W CA 1.627 59.044 57.345 0.119 0.000 1.284 144 W CB -1.327 28.259 29.460 0.211 0.000 1.145 144 W HN 0.099 nan 8.180 nan 0.000 0.502 145 H N -1.354 117.734 119.070 0.030 0.000 2.357 145 H HA -0.144 4.414 4.556 0.003 0.000 0.301 145 H C 2.176 177.465 175.328 -0.066 0.000 1.082 145 H CA 1.870 57.838 56.048 -0.132 0.000 1.342 145 H CB -0.415 29.345 29.762 -0.004 0.000 1.389 145 H HN 0.003 nan 8.280 nan 0.000 0.511 146 V N 1.271 121.267 119.914 0.136 0.000 2.295 146 V HA -0.197 3.925 4.120 0.003 0.000 0.246 146 V C 2.681 178.788 176.094 0.022 0.000 1.049 146 V CA 1.725 64.057 62.300 0.053 0.000 1.024 146 V CB -0.462 31.335 31.823 -0.042 0.000 0.648 146 V HN 0.401 nan 8.190 nan 0.000 0.447 147 V N -2.618 117.333 119.914 0.061 0.000 3.573 147 V HA 0.101 4.223 4.120 0.003 0.000 0.270 147 V C 1.605 177.809 176.094 0.183 0.000 1.221 147 V CA 1.379 63.751 62.300 0.120 0.000 1.163 147 V CB -0.172 31.799 31.823 0.247 0.000 0.847 147 V HN 0.424 nan 8.190 nan 0.000 0.468 148 S N 0.912 116.646 115.700 0.056 0.000 2.605 148 S HA 0.478 4.950 4.470 0.003 0.000 0.217 148 S C 1.573 176.231 174.600 0.097 0.000 0.958 148 S CA 0.665 58.891 58.200 0.042 0.000 0.919 148 S CB 0.237 63.255 63.200 -0.303 0.000 0.780 148 S HN 1.335 nan 8.310 nan 0.000 0.507 149 G N 1.499 110.337 108.800 0.065 0.000 2.159 149 G HA2 -0.243 3.719 3.960 0.003 0.000 0.227 149 G HA3 -0.243 3.719 3.960 0.003 0.000 0.227 149 G C 0.185 175.085 174.900 -0.000 0.000 0.986 149 G CA -0.035 45.083 45.100 0.029 0.000 0.651 149 G HN 0.480 nan 8.290 nan 0.000 0.523 150 M N 1.733 121.321 119.600 -0.020 0.000 3.561 150 M HA 0.424 4.905 4.480 0.003 0.000 0.230 150 M C 0.238 176.684 176.300 0.244 0.000 1.387 150 M CA 0.079 55.357 55.300 -0.037 0.000 1.570 150 M CB -0.593 31.892 32.600 -0.193 0.000 1.057 150 M HN 0.568 nan 8.290 nan 0.000 0.607 151 N N -0.056 118.791 118.700 0.245 0.000 2.710 151 N HA 0.867 5.609 4.740 0.003 0.000 0.257 151 N C -0.821 174.582 175.510 -0.179 0.000 1.327 151 N CA -0.872 52.231 53.050 0.089 0.000 0.861 151 N CB 1.387 39.881 38.487 0.012 0.000 1.532 151 N HN 0.185 nan 8.380 nan 0.000 0.499 152 G N -0.745 107.584 108.800 -0.784 0.000 2.793 152 G HA2 0.890 4.852 3.960 0.003 0.000 0.248 152 G HA3 0.890 4.852 3.960 0.003 0.000 0.248 152 G C -1.770 172.609 174.900 -0.868 0.000 1.198 152 G CA -0.282 44.331 45.100 -0.813 0.000 0.865 152 G HN 1.083 nan 8.290 nan 0.000 0.534 153 A N -0.963 121.434 122.820 -0.705 0.000 2.609 153 A HA 0.809 5.130 4.320 0.003 0.000 0.291 153 A C -1.011 176.546 177.584 -0.045 0.000 1.096 153 A CA -0.178 51.656 52.037 -0.339 0.000 0.684 153 A CB 1.212 19.962 19.000 -0.417 0.000 1.282 153 A HN 1.876 nan 8.150 nan 0.000 0.412 154 I N -1.700 118.933 120.570 0.104 0.000 2.957 154 I HA 0.865 5.037 4.170 0.003 0.000 0.310 154 I C -0.697 175.459 176.117 0.065 0.000 1.063 154 I CA -1.174 60.182 61.300 0.094 0.000 1.033 154 I CB 2.207 40.327 38.000 0.201 0.000 1.230 154 I HN 0.778 nan 8.210 nan 0.000 0.447 155 M N 4.720 124.333 119.600 0.021 0.000 2.190 155 M HA 0.530 5.012 4.480 0.003 0.000 0.312 155 M C -1.837 174.506 176.300 0.071 0.000 0.990 155 M CA -0.689 54.641 55.300 0.050 0.000 0.927 155 M CB 1.793 34.376 32.600 -0.029 0.000 1.571 155 M HN 0.536 nan 8.290 nan 0.000 0.427 156 V N 6.813 126.830 119.914 0.172 0.000 2.277 156 V HA 0.319 4.441 4.120 0.003 0.000 0.269 156 V C -0.000 176.203 176.094 0.181 0.000 1.036 156 V CA -0.567 61.813 62.300 0.134 0.000 0.821 156 V CB 0.539 32.472 31.823 0.183 0.000 1.052 156 V HN 0.825 nan 8.190 nan 0.000 0.462 157 L N 7.036 128.250 121.223 -0.015 0.000 2.439 157 L HA 0.325 4.667 4.340 0.003 0.000 0.269 157 L C -2.012 174.904 176.870 0.076 0.000 1.179 157 L CA -1.536 53.285 54.840 -0.032 0.000 0.828 157 L CB 0.904 42.797 42.059 -0.277 0.000 1.106 157 L HN 0.366 nan 8.230 nan 0.000 0.467 158 P HA 0.047 nan 4.420 nan 0.000 0.267 158 P C -0.000 177.414 177.300 0.190 0.000 1.200 158 P CA -0.076 63.090 63.100 0.110 0.000 0.772 158 P CB 0.463 32.187 31.700 0.040 0.000 0.855 159 R N 1.513 122.103 120.500 0.151 0.000 2.152 159 R HA -0.114 4.228 4.340 0.003 0.000 0.232 159 R C 0.861 177.199 176.300 0.064 0.000 1.117 159 R CA 1.113 57.282 56.100 0.114 0.000 0.981 159 R CB -0.160 30.159 30.300 0.032 0.000 0.870 159 R HN 0.531 nan 8.270 nan 0.000 0.451 160 E N 0.329 120.571 120.200 0.070 0.000 2.419 160 E HA 0.147 4.499 4.350 0.003 0.000 0.190 160 E C 0.730 177.429 176.600 0.163 0.000 1.040 160 E CA 0.269 56.723 56.400 0.091 0.000 0.900 160 E CB 0.344 30.086 29.700 0.070 0.000 1.054 160 E HN 0.418 nan 8.360 nan 0.000 0.462 161 G N 0.874 109.743 108.800 0.115 0.000 2.750 161 G HA2 -0.285 3.677 3.960 0.003 0.000 0.228 161 G HA3 -0.285 3.677 3.960 0.003 0.000 0.228 161 G C -0.261 174.646 174.900 0.010 0.000 1.367 161 G CA -0.509 44.611 45.100 0.033 0.000 0.871 161 G HN 0.195 nan 8.290 nan 0.000 0.560 162 L N 0.397 121.527 121.223 -0.155 0.000 2.418 162 L HA 0.685 5.027 4.340 0.003 0.000 0.265 162 L C 0.538 177.310 176.870 -0.162 0.000 1.143 162 L CA -0.585 54.125 54.840 -0.216 0.000 0.809 162 L CB 1.179 43.026 42.059 -0.352 0.000 1.124 162 L HN 0.698 nan 8.230 nan 0.000 0.456 163 H N -1.282 117.729 119.070 -0.099 0.000 2.980 163 H HA 0.295 4.853 4.556 0.003 0.000 0.367 163 H C -0.906 174.395 175.328 -0.045 0.000 1.206 163 H CA -1.034 54.963 56.048 -0.084 0.000 1.126 163 H CB 1.303 31.036 29.762 -0.047 0.000 1.838 163 H HN 0.610 nan 8.280 nan 0.000 0.552 164 D N -0.137 120.201 120.400 -0.104 0.000 2.414 164 D HA 0.119 4.761 4.640 0.003 0.000 0.259 164 D C 1.550 177.861 176.300 0.019 0.000 1.269 164 D CA -0.201 53.699 54.000 -0.166 0.000 1.028 164 D CB 0.113 40.717 40.800 -0.327 0.000 1.093 164 D HN 0.653 nan 8.370 nan 0.000 0.545 165 G N -1.271 107.542 108.800 0.021 0.000 2.559 165 G HA2 -0.180 3.782 3.960 0.003 0.000 0.216 165 G HA3 -0.180 3.782 3.960 0.003 0.000 0.216 165 G C 0.880 175.802 174.900 0.037 0.000 1.126 165 G CA 0.253 45.379 45.100 0.042 0.000 0.778 165 G HN 0.467 nan 8.290 nan 0.000 0.543 166 K N -0.365 120.053 120.400 0.030 0.000 2.440 166 K HA 0.390 4.711 4.320 0.003 0.000 0.206 166 K C 1.352 177.973 176.600 0.034 0.000 1.025 166 K CA 0.315 56.618 56.287 0.025 0.000 1.135 166 K CB 0.813 33.324 32.500 0.018 0.000 0.856 166 K HN 0.149 nan 8.250 nan 0.000 0.502 167 G N 1.469 110.305 108.800 0.061 0.000 2.162 167 G HA2 -0.272 3.690 3.960 0.003 0.000 0.260 167 G HA3 -0.272 3.690 3.960 0.003 0.000 0.260 167 G C -0.219 174.790 174.900 0.182 0.000 0.976 167 G CA -0.053 45.117 45.100 0.116 0.000 0.655 167 G HN 0.121 nan 8.290 nan 0.000 0.533 168 K N 0.800 121.229 120.400 0.049 0.000 2.298 168 K HA 0.610 4.932 4.320 0.003 0.000 0.280 168 K C 0.806 177.288 176.600 -0.196 0.000 1.032 168 K CA 0.320 56.582 56.287 -0.042 0.000 0.958 168 K CB 1.279 33.735 32.500 -0.072 0.000 0.978 168 K HN 0.663 nan 8.250 nan 0.000 0.472 169 A N 3.890 126.518 122.820 -0.319 0.000 2.462 169 A HA 0.262 4.584 4.320 0.003 0.000 0.243 169 A C -0.094 177.234 177.584 -0.426 0.000 1.076 169 A CA -0.141 51.544 52.037 -0.586 0.000 0.773 169 A CB -0.046 18.683 19.000 -0.451 0.000 1.010 169 A HN 0.652 nan 8.150 nan 0.000 0.493 170 L N 2.671 123.612 121.223 -0.469 0.000 2.342 170 L HA 0.382 4.724 4.340 0.003 0.000 0.276 170 L C -0.376 176.398 176.870 -0.160 0.000 0.997 170 L CA -0.185 54.372 54.840 -0.472 0.000 0.838 170 L CB 1.960 43.505 42.059 -0.857 0.000 1.224 170 L HN 0.691 nan 8.230 nan 0.000 0.416 171 T N 1.846 116.422 114.554 0.038 0.000 2.791 171 T HA 0.419 4.771 4.350 0.003 0.000 0.288 171 T C -0.513 174.326 174.700 0.231 0.000 0.999 171 T CA -0.445 61.672 62.100 0.028 0.000 0.952 171 T CB 0.465 69.287 68.868 -0.077 0.000 0.938 171 T HN 0.290 nan 8.240 nan 0.000 0.444 172 Y N 0.859 121.302 120.300 0.238 0.000 2.301 172 Y HA 0.483 5.035 4.550 0.003 0.000 0.328 172 Y C 0.777 176.670 175.900 -0.011 0.000 1.242 172 Y CA -1.072 57.050 58.100 0.035 0.000 1.323 172 Y CB 0.537 38.969 38.460 -0.045 0.000 1.266 172 Y HN 0.418 nan 8.280 nan 0.000 0.527 173 D N 0.836 121.312 120.400 0.126 0.000 2.240 173 D HA -0.003 4.639 4.640 0.003 0.000 0.206 173 D C 0.075 176.443 176.300 0.114 0.000 0.963 173 D CA 1.044 55.087 54.000 0.071 0.000 0.863 173 D CB 0.311 41.134 40.800 0.039 0.000 0.973 173 D HN 0.746 nan 8.370 nan 0.000 0.501 174 K N -0.292 120.204 120.400 0.159 0.000 2.555 174 K HA 0.563 4.885 4.320 0.003 0.000 0.279 174 K C -1.556 175.006 176.600 -0.064 0.000 0.986 174 K CA -0.846 55.475 56.287 0.057 0.000 0.880 174 K CB 2.315 34.769 32.500 -0.077 0.000 1.474 174 K HN -0.069 nan 8.250 nan 0.000 0.433 175 I N 1.180 121.615 120.570 -0.225 0.000 2.619 175 I HA 0.505 4.677 4.170 0.003 0.000 0.292 175 I C -1.920 173.978 176.117 -0.366 0.000 1.100 175 I CA -0.845 60.264 61.300 -0.319 0.000 1.043 175 I CB 1.645 39.429 38.000 -0.361 0.000 1.239 175 I HN 0.717 nan 8.210 nan 0.000 0.420 176 Y N 5.858 126.126 120.300 -0.053 0.000 2.536 176 Y HA 0.442 4.994 4.550 0.003 0.000 0.347 176 Y C -1.157 174.735 175.900 -0.014 0.000 1.000 176 Y CA -0.544 57.506 58.100 -0.083 0.000 1.051 176 Y CB 1.793 40.162 38.460 -0.153 0.000 1.259 176 Y HN 0.428 nan 8.280 nan 0.000 0.468 177 Y N 2.208 122.510 120.300 0.004 0.000 2.345 177 Y HA 0.650 5.201 4.550 0.003 0.000 0.331 177 Y C -1.457 174.354 175.900 -0.148 0.000 0.959 177 Y CA -1.854 56.209 58.100 -0.062 0.000 1.204 177 Y CB 0.806 39.239 38.460 -0.044 0.000 1.135 177 Y HN 0.346 nan 8.280 nan 0.000 0.477 178 V N 6.640 126.275 119.914 -0.465 0.000 2.318 178 V HA 0.509 4.631 4.120 0.003 0.000 0.271 178 V C 0.589 176.133 176.094 -0.917 0.000 1.030 178 V CA -0.421 61.432 62.300 -0.744 0.000 0.844 178 V CB 0.910 32.273 31.823 -0.767 0.000 1.015 178 V HN 0.990 nan 8.190 nan 0.000 0.460 179 G N 3.556 111.784 108.800 -0.953 0.000 2.325 179 G HA2 0.510 4.472 3.960 0.003 0.000 0.298 179 G HA3 0.510 4.472 3.960 0.003 0.000 0.298 179 G C -0.463 174.264 174.900 -0.289 0.000 1.134 179 G CA -0.307 44.441 45.100 -0.586 0.000 0.876 179 G HN 0.710 nan 8.290 nan 0.000 0.452 180 E N 1.406 121.519 120.200 -0.145 0.000 2.175 180 E HA 0.415 4.767 4.350 0.003 0.000 0.278 180 E C -0.751 175.809 176.600 -0.068 0.000 0.969 180 E CA -0.690 55.751 56.400 0.069 0.000 0.796 180 E CB 1.224 31.103 29.700 0.298 0.000 1.104 180 E HN 0.339 nan 8.360 nan 0.000 0.395 181 Q N 3.625 123.317 119.800 -0.179 0.000 2.325 181 Q HA 0.197 4.539 4.340 0.003 0.000 0.270 181 Q C -1.740 173.982 176.000 -0.462 0.000 1.020 181 Q CA -0.836 54.729 55.803 -0.396 0.000 0.785 181 Q CB 1.307 29.638 28.738 -0.678 0.000 1.259 181 Q HN 0.549 nan 8.270 nan 0.000 0.452 182 D N 3.445 123.634 120.400 -0.353 0.000 2.295 182 D HA 0.256 4.898 4.640 0.003 0.000 0.248 182 D C -0.784 175.287 176.300 -0.382 0.000 1.154 182 D CA -0.091 53.718 54.000 -0.317 0.000 0.857 182 D CB 0.326 41.050 40.800 -0.126 0.000 1.117 182 D HN 0.206 nan 8.370 nan 0.000 0.468 183 F N 1.093 120.873 119.950 -0.282 0.000 2.507 183 F HA 0.374 4.903 4.527 0.003 0.000 0.327 183 F C -0.334 175.193 175.800 -0.455 0.000 1.068 183 F CA -1.084 56.788 58.000 -0.213 0.000 0.965 183 F CB 1.467 40.352 39.000 -0.191 0.000 1.192 183 F HN 0.196 nan 8.300 nan 0.000 0.476 184 Y N 1.399 121.850 120.300 0.251 0.000 2.705 184 Y HA 0.472 5.024 4.550 0.003 0.000 0.355 184 Y C -0.690 175.299 175.900 0.148 0.000 1.039 184 Y CA -0.914 57.291 58.100 0.175 0.000 1.233 184 Y CB 0.976 39.513 38.460 0.129 0.000 1.103 184 Y HN 0.141 nan 8.280 nan 0.000 0.624 185 V N 4.176 124.219 119.914 0.215 0.000 2.406 185 V HA 0.335 4.457 4.120 0.003 0.000 0.272 185 V C -2.161 174.137 176.094 0.340 0.000 1.043 185 V CA -2.364 60.045 62.300 0.182 0.000 0.915 185 V CB 1.165 32.935 31.823 -0.089 0.000 0.988 185 V HN 0.372 nan 8.190 nan 0.000 0.466 186 P HA 0.237 nan 4.420 nan 0.000 0.267 186 P C -0.416 177.051 177.300 0.279 0.000 1.200 186 P CA 0.032 63.302 63.100 0.283 0.000 0.772 186 P CB 0.565 32.455 31.700 0.317 0.000 0.855 187 R N 1.413 122.000 120.500 0.146 0.000 2.778 187 R HA 0.389 4.730 4.340 0.003 0.000 0.277 187 R C 0.065 176.373 176.300 0.014 0.000 0.977 187 R CA -0.812 55.297 56.100 0.015 0.000 0.950 187 R CB 0.964 31.202 30.300 -0.104 0.000 1.165 187 R HN 0.494 nan 8.270 nan 0.000 0.474 188 D N -0.157 120.228 120.400 -0.024 0.000 2.478 188 D HA -0.069 4.573 4.640 0.003 0.000 0.269 188 D C 0.774 177.056 176.300 -0.030 0.000 1.232 188 D CA -0.477 53.511 54.000 -0.020 0.000 1.059 188 D CB 0.397 41.179 40.800 -0.030 0.000 1.104 188 D HN 0.656 nan 8.370 nan 0.000 0.566 189 E N -0.471 119.716 120.200 -0.022 0.000 2.265 189 E HA -0.220 4.131 4.350 0.003 0.000 0.196 189 E C 0.389 176.970 176.600 -0.033 0.000 0.996 189 E CA 0.711 57.097 56.400 -0.022 0.000 0.832 189 E CB -0.426 29.266 29.700 -0.015 0.000 0.756 189 E HN 0.319 nan 8.360 nan 0.000 0.491 190 N N 0.599 119.274 118.700 -0.041 0.000 2.398 190 N HA 0.049 4.790 4.740 0.003 0.000 0.188 190 N C 0.972 176.439 175.510 -0.072 0.000 1.122 190 N CA 0.907 53.929 53.050 -0.048 0.000 0.866 190 N CB 1.001 39.463 38.487 -0.041 0.000 0.970 190 N HN 0.466 nan 8.380 nan 0.000 0.462 191 G N 0.567 109.311 108.800 -0.094 0.000 2.159 191 G HA2 -0.282 3.680 3.960 0.003 0.000 0.256 191 G HA3 -0.282 3.680 3.960 0.003 0.000 0.256 191 G C 0.027 174.778 174.900 -0.248 0.000 0.977 191 G CA 0.066 45.073 45.100 -0.155 0.000 0.652 191 G HN 0.209 nan 8.290 nan 0.000 0.531 192 K N 0.172 120.466 120.400 -0.178 0.000 2.205 192 K HA 0.586 4.908 4.320 0.003 0.000 0.279 192 K C 0.267 176.772 176.600 -0.160 0.000 1.027 192 K CA -0.610 55.577 56.287 -0.165 0.000 0.932 192 K CB 0.244 32.704 32.500 -0.066 0.000 1.032 192 K HN 0.279 nan 8.250 nan 0.000 0.466 193 Y N 1.884 122.195 120.300 0.017 0.000 2.511 193 Y HA -0.004 4.548 4.550 0.003 0.000 0.332 193 Y C 0.867 176.759 175.900 -0.013 0.000 1.177 193 Y CA 0.251 58.366 58.100 0.025 0.000 1.422 193 Y CB 0.567 39.049 38.460 0.036 0.000 1.271 193 Y HN 0.254 nan 8.280 nan 0.000 0.550 194 K N 3.806 124.296 120.400 0.148 0.000 2.154 194 K HA 0.344 4.665 4.320 0.003 0.000 0.264 194 K C -0.622 175.910 176.600 -0.113 0.000 1.008 194 K CA -0.757 55.492 56.287 -0.062 0.000 0.937 194 K CB 0.884 33.287 32.500 -0.161 0.000 1.002 194 K HN 0.516 nan 8.250 nan 0.000 0.469 195 K N 1.736 121.963 120.400 -0.287 0.000 2.267 195 K HA 0.412 4.733 4.320 0.003 0.000 0.246 195 K C -1.215 175.124 176.600 -0.435 0.000 0.954 195 K CA -0.776 55.399 56.287 -0.187 0.000 0.824 195 K CB 1.307 33.764 32.500 -0.072 0.000 1.167 195 K HN 0.378 nan 8.250 nan 0.000 0.431 196 Y N -0.006 120.388 120.300 0.158 0.000 2.545 196 Y HA 0.151 4.702 4.550 0.003 0.000 0.348 196 Y C 1.022 177.050 175.900 0.213 0.000 1.002 196 Y CA -0.803 57.386 58.100 0.147 0.000 1.039 196 Y CB 1.969 40.486 38.460 0.095 0.000 1.271 196 Y HN 0.641 nan 8.280 nan 0.000 0.467 197 E N 1.498 121.850 120.200 0.253 0.000 2.046 197 E HA 0.096 4.448 4.350 0.003 0.000 0.190 197 E C 0.016 176.727 176.600 0.186 0.000 0.982 197 E CA 1.070 57.583 56.400 0.189 0.000 0.800 197 E CB 0.222 29.988 29.700 0.110 0.000 0.756 197 E HN 0.552 nan 8.360 nan 0.000 0.449 198 A N 0.115 122.953 122.820 0.030 0.000 2.469 198 A HA 0.390 4.711 4.320 0.003 0.000 0.299 198 A C -2.172 175.155 177.584 -0.427 0.000 1.098 198 A CA -1.422 50.552 52.037 -0.106 0.000 0.737 198 A CB 0.946 19.942 19.000 -0.008 0.000 1.312 198 A HN -0.180 nan 8.150 nan 0.000 0.414 199 P HA -0.119 nan 4.420 nan 0.000 0.215 199 P C 1.570 178.909 177.300 0.066 0.000 1.153 199 P CA 2.165 65.080 63.100 -0.307 0.000 0.853 199 P CB -0.007 31.658 31.700 -0.059 0.000 0.788 200 G N 0.149 109.014 108.800 0.108 0.000 2.448 200 G HA2 -0.219 3.743 3.960 0.003 0.000 0.219 200 G HA3 -0.219 3.743 3.960 0.003 0.000 0.219 200 G C 1.135 176.011 174.900 -0.041 0.000 1.127 200 G CA 0.623 45.773 45.100 0.083 0.000 0.766 200 G HN 0.172 nan 8.290 nan 0.000 0.552 201 D N 1.005 121.371 120.400 -0.058 0.000 2.218 201 D HA -0.036 4.606 4.640 0.003 0.000 0.204 201 D C 2.538 178.708 176.300 -0.216 0.000 0.976 201 D CA 1.119 55.099 54.000 -0.033 0.000 0.853 201 D CB -0.145 40.721 40.800 0.110 0.000 0.939 201 D HN 0.376 nan 8.370 nan 0.000 0.481 202 A N -0.578 121.933 122.820 -0.515 0.000 2.218 202 A HA -0.027 4.295 4.320 0.003 0.000 0.209 202 A C 1.792 179.123 177.584 -0.422 0.000 1.168 202 A CA -0.089 51.358 52.037 -0.983 0.000 0.804 202 A CB -0.480 17.860 19.000 -1.100 0.000 0.834 202 A HN 0.214 nan 8.150 nan 0.000 0.482 203 Y N 0.882 120.924 120.300 -0.430 0.000 2.070 203 Y HA -0.278 4.273 4.550 0.003 0.000 0.280 203 Y C 2.308 177.951 175.900 -0.429 0.000 1.148 203 Y CA 2.523 60.232 58.100 -0.651 0.000 1.125 203 Y CB -0.157 37.776 38.460 -0.878 0.000 0.975 203 Y HN 0.481 nan 8.280 nan 0.000 0.492 204 E N -0.382 119.736 120.200 -0.135 0.000 2.077 204 E HA -0.233 4.119 4.350 0.003 0.000 0.193 204 E C 1.688 178.201 176.600 -0.145 0.000 0.989 204 E CA 1.556 57.891 56.400 -0.109 0.000 0.800 204 E CB -0.145 29.550 29.700 -0.009 0.000 0.746 204 E HN 0.523 nan 8.360 nan 0.000 0.452 205 D N -0.339 120.001 120.400 -0.100 0.000 2.144 205 D HA -0.113 4.529 4.640 0.003 0.000 0.199 205 D C 1.882 178.153 176.300 -0.049 0.000 0.984 205 D CA 1.392 55.379 54.000 -0.022 0.000 0.834 205 D CB -0.397 40.463 40.800 0.101 0.000 0.955 205 D HN 0.177 nan 8.370 nan 0.000 0.465 206 T N 0.314 114.785 114.554 -0.139 0.000 2.812 206 T HA -0.059 4.293 4.350 0.003 0.000 0.264 206 T C 2.244 176.853 174.700 -0.150 0.000 1.042 206 T CA 0.503 62.555 62.100 -0.080 0.000 1.140 206 T CB -0.218 68.621 68.868 -0.048 0.000 0.870 206 T HN -0.031 nan 8.240 nan 0.000 0.445 207 V N 1.721 121.430 119.914 -0.342 0.000 2.407 207 V HA -0.177 3.945 4.120 0.003 0.000 0.248 207 V C 2.489 178.483 176.094 -0.167 0.000 1.055 207 V CA 1.605 63.710 62.300 -0.324 0.000 1.049 207 V CB -0.537 31.009 31.823 -0.462 0.000 0.662 207 V HN 0.454 nan 8.190 nan 0.000 0.455 208 K N 0.038 120.372 120.400 -0.110 0.000 2.063 208 K HA -0.171 4.151 4.320 0.003 0.000 0.208 208 K C 2.008 178.605 176.600 -0.005 0.000 1.048 208 K CA 1.770 58.031 56.287 -0.044 0.000 0.928 208 K CB -0.157 32.333 32.500 -0.016 0.000 0.713 208 K HN 0.358 nan 8.250 nan 0.000 0.442 209 V N 1.367 121.300 119.914 0.032 0.000 2.358 209 V HA -0.260 3.862 4.120 0.003 0.000 0.246 209 V C 2.366 178.523 176.094 0.104 0.000 1.047 209 V CA 1.890 64.263 62.300 0.122 0.000 1.035 209 V CB -0.414 31.543 31.823 0.223 0.000 0.658 209 V HN 0.376 nan 8.190 nan 0.000 0.452 210 M N -0.442 119.106 119.600 -0.088 0.000 2.108 210 M HA -0.213 4.269 4.480 0.003 0.000 0.261 210 M C 2.362 178.535 176.300 -0.212 0.000 1.066 210 M CA 1.927 56.971 55.300 -0.428 0.000 1.107 210 M CB -0.471 31.862 32.600 -0.446 0.000 1.356 210 M HN 0.174 nan 8.290 nan 0.000 0.406 211 R N -0.329 120.106 120.500 -0.107 0.000 2.237 211 R HA -0.069 4.272 4.340 0.003 0.000 0.219 211 R C 2.165 178.460 176.300 -0.008 0.000 1.080 211 R CA 1.597 57.662 56.100 -0.058 0.000 0.995 211 R CB -0.604 29.668 30.300 -0.048 0.000 0.875 211 R HN 0.532 nan 8.270 nan 0.000 0.462 212 T N -1.382 113.189 114.554 0.027 0.000 3.072 212 T HA 0.006 4.358 4.350 0.003 0.000 0.266 212 T C 1.113 175.864 174.700 0.085 0.000 1.127 212 T CA 0.424 62.560 62.100 0.061 0.000 1.107 212 T CB -0.207 68.715 68.868 0.090 0.000 0.910 212 T HN 0.304 nan 8.240 nan 0.000 0.513 213 L N 0.075 121.356 121.223 0.097 0.000 4.232 213 L HA -0.140 4.202 4.340 0.003 0.000 0.415 213 L C -0.429 176.571 176.870 0.216 0.000 1.168 213 L CA 0.617 55.539 54.840 0.138 0.000 0.966 213 L CB -2.871 39.234 42.059 0.077 0.000 2.052 213 L HN 0.379 nan 8.230 nan 0.000 0.887 214 T N 0.562 115.277 114.554 0.268 0.000 2.934 214 T HA 0.442 4.794 4.350 0.003 0.000 0.328 214 T C -2.223 172.559 174.700 0.136 0.000 1.068 214 T CA -1.065 61.137 62.100 0.171 0.000 1.018 214 T CB 1.856 70.789 68.868 0.108 0.000 1.009 214 T HN -0.065 nan 8.240 nan 0.000 0.471 215 P HA 0.136 nan 4.420 nan 0.000 0.271 215 P C 1.150 178.348 177.300 -0.170 0.000 1.218 215 P CA -0.239 62.557 63.100 -0.506 0.000 0.780 215 P CB 0.672 32.053 31.700 -0.531 0.000 0.901 216 T N -1.425 113.084 114.554 -0.075 0.000 3.014 216 T HA -0.007 4.345 4.350 0.003 0.000 0.263 216 T C 0.249 174.933 174.700 -0.026 0.000 1.078 216 T CA 0.977 63.143 62.100 0.109 0.000 1.135 216 T CB -0.522 68.576 68.868 0.384 0.000 0.895 216 T HN 0.480 nan 8.240 nan 0.000 0.480 217 H N -0.745 118.256 119.070 -0.115 0.000 2.894 217 H HA 0.704 5.261 4.556 0.003 0.000 0.367 217 H C -1.480 173.758 175.328 -0.149 0.000 1.144 217 H CA -0.919 55.075 56.048 -0.090 0.000 1.180 217 H CB 2.233 31.993 29.762 -0.004 0.000 1.758 217 H HN 0.027 nan 8.280 nan 0.000 0.541 218 V N 3.433 123.291 119.914 -0.094 0.000 2.447 218 V HA 0.533 4.655 4.120 0.003 0.000 0.292 218 V C -0.515 175.416 176.094 -0.271 0.000 1.021 218 V CA -0.770 61.415 62.300 -0.191 0.000 0.850 218 V CB 1.366 33.066 31.823 -0.204 0.000 1.005 218 V HN 0.680 nan 8.190 nan 0.000 0.426 219 V N 1.269 121.025 119.914 -0.263 0.000 3.102 219 V HA 0.791 4.912 4.120 0.003 0.000 0.312 219 V C -1.268 174.700 176.094 -0.211 0.000 1.135 219 V CA -0.842 61.286 62.300 -0.287 0.000 1.022 219 V CB 2.504 34.286 31.823 -0.068 0.000 1.056 219 V HN 0.419 nan 8.190 nan 0.000 0.436 220 F N 1.216 121.085 119.950 -0.134 0.000 2.450 220 F HA 0.580 5.109 4.527 0.003 0.000 0.332 220 F C 1.214 176.914 175.800 -0.166 0.000 1.093 220 F CA -0.837 57.055 58.000 -0.180 0.000 1.003 220 F CB 0.681 39.579 39.000 -0.170 0.000 1.151 220 F HN 0.929 nan 8.300 nan 0.000 0.474 221 N N 1.404 120.098 118.700 -0.011 0.000 2.721 221 N HA -0.237 4.504 4.740 0.003 0.000 0.249 221 N C 1.018 176.525 175.510 -0.006 0.000 1.072 221 N CA 0.622 53.636 53.050 -0.059 0.000 0.710 221 N CB -0.684 37.757 38.487 -0.077 0.000 0.993 221 N HN 1.182 nan 8.380 nan 0.000 0.547 222 G N -2.030 106.780 108.800 0.018 0.000 2.179 222 G HA2 -0.058 3.904 3.960 0.003 0.000 0.260 222 G HA3 -0.058 3.904 3.960 0.003 0.000 0.260 222 G C -0.018 174.965 174.900 0.138 0.000 0.977 222 G CA 0.713 45.877 45.100 0.107 0.000 0.641 222 G HN 1.322 nan 8.290 nan 0.000 0.533 223 A N -1.419 121.440 122.820 0.066 0.000 2.605 223 A HA 0.759 5.081 4.320 0.003 0.000 0.294 223 A C -0.157 177.423 177.584 -0.007 0.000 1.062 223 A CA 0.079 52.139 52.037 0.037 0.000 0.682 223 A CB 1.060 20.060 19.000 0.000 0.000 1.278 223 A HN 1.450 nan 8.150 nan 0.000 0.410 224 V N 1.490 121.399 119.914 -0.009 0.000 2.617 224 V HA 0.374 4.496 4.120 0.003 0.000 0.304 224 V C 1.717 177.774 176.094 -0.062 0.000 1.040 224 V CA 2.004 64.271 62.300 -0.055 0.000 1.149 224 V CB 0.399 32.203 31.823 -0.033 0.000 0.914 224 V HN 2.474 nan 8.190 nan 0.000 0.487 225 G N 3.863 112.606 108.800 -0.096 0.000 2.166 225 G HA2 -0.266 3.696 3.960 0.003 0.000 0.260 225 G HA3 -0.266 3.696 3.960 0.003 0.000 0.260 225 G C 0.991 175.844 174.900 -0.079 0.000 0.986 225 G CA 0.559 45.601 45.100 -0.097 0.000 0.683 225 G HN 1.432 nan 8.290 nan 0.000 0.527 226 A N -0.672 122.115 122.820 -0.056 0.000 2.019 226 A HA 0.328 4.650 4.320 0.003 0.000 0.219 226 A C 1.889 179.437 177.584 -0.061 0.000 1.164 226 A CA 1.612 53.624 52.037 -0.041 0.000 0.644 226 A CB -0.103 18.884 19.000 -0.021 0.000 0.805 226 A HN 0.942 nan 8.150 nan 0.000 0.449 227 L N 0.596 121.772 121.223 -0.079 0.000 3.141 227 L HA 0.195 4.537 4.340 0.003 0.000 0.267 227 L C 0.438 177.207 176.870 -0.169 0.000 1.281 227 L CA -0.008 54.751 54.840 -0.135 0.000 1.037 227 L CB 0.065 42.032 42.059 -0.153 0.000 1.407 227 L HN 0.436 nan 8.230 nan 0.000 0.566 228 T N -4.292 110.154 114.554 -0.181 0.000 2.910 228 T HA 0.808 5.160 4.350 0.003 0.000 0.287 228 T C 0.782 175.435 174.700 -0.078 0.000 1.050 228 T CA 0.087 62.017 62.100 -0.283 0.000 1.011 228 T CB 2.501 71.055 68.868 -0.523 0.000 1.195 228 T HN 0.268 nan 8.240 nan 0.000 0.540 229 G N 1.267 110.097 108.800 0.051 0.000 2.591 229 G HA2 -0.297 3.665 3.960 0.003 0.000 0.298 229 G HA3 -0.297 3.665 3.960 0.003 0.000 0.298 229 G C 0.368 175.308 174.900 0.067 0.000 1.195 229 G CA 0.621 45.772 45.100 0.086 0.000 0.989 229 G HN 0.809 nan 8.290 nan 0.000 0.551 230 D N 1.286 121.711 120.400 0.042 0.000 2.363 230 D HA 0.071 4.713 4.640 0.003 0.000 0.220 230 D C 1.863 178.184 176.300 0.035 0.000 0.994 230 D CA 0.975 54.999 54.000 0.040 0.000 0.890 230 D CB 0.058 40.879 40.800 0.035 0.000 0.906 230 D HN 0.548 nan 8.370 nan 0.000 0.530 231 K N 0.328 120.735 120.400 0.013 0.000 2.455 231 K HA 0.344 4.666 4.320 0.003 0.000 0.206 231 K C 0.350 176.908 176.600 -0.070 0.000 1.027 231 K CA -0.312 55.973 56.287 -0.003 0.000 1.113 231 K CB 1.337 33.831 32.500 -0.010 0.000 0.850 231 K HN -0.070 nan 8.250 nan 0.000 0.503 232 A N 1.394 124.183 122.820 -0.051 0.000 2.520 232 A HA 0.152 4.474 4.320 0.003 0.000 0.235 232 A C 0.382 177.820 177.584 -0.244 0.000 1.065 232 A CA 0.019 51.986 52.037 -0.116 0.000 0.764 232 A CB 0.064 19.078 19.000 0.024 0.000 1.002 232 A HN 0.247 nan 8.150 nan 0.000 0.502 233 M N 1.148 120.399 119.600 -0.581 0.000 2.198 233 M HA 0.354 4.835 4.480 0.003 0.000 0.315 233 M C 0.763 176.854 176.300 -0.349 0.000 1.134 233 M CA 0.457 55.257 55.300 -0.834 0.000 1.171 233 M CB 0.768 32.200 32.600 -1.946 0.000 1.413 233 M HN 0.878 nan 8.290 nan 0.000 0.467 234 T N -1.051 113.498 114.554 -0.009 0.000 2.906 234 T HA 0.936 5.288 4.350 0.003 0.000 0.295 234 T C -0.911 173.907 174.700 0.196 0.000 1.075 234 T CA -0.859 61.320 62.100 0.132 0.000 1.005 234 T CB 2.053 71.001 68.868 0.133 0.000 1.136 234 T HN 0.893 nan 8.240 nan 0.000 0.498 235 A N 0.527 123.341 122.820 -0.011 0.000 2.557 235 A HA 1.001 5.323 4.320 0.003 0.000 0.292 235 A C -1.252 176.248 177.584 -0.140 0.000 1.139 235 A CA -0.689 51.271 52.037 -0.127 0.000 0.665 235 A CB 0.842 19.542 19.000 -0.501 0.000 1.285 235 A HN 1.841 nan 8.150 nan 0.000 0.433 236 A N -0.505 122.258 122.820 -0.094 0.000 2.413 236 A HA 0.694 5.016 4.320 0.003 0.000 0.307 236 A C -0.474 177.116 177.584 0.011 0.000 1.087 236 A CA -0.500 51.521 52.037 -0.026 0.000 0.750 236 A CB 1.011 20.020 19.000 0.015 0.000 1.296 236 A HN 1.643 nan 8.150 nan 0.000 0.423 237 V N 1.516 121.461 119.914 0.052 0.000 2.644 237 V HA 0.356 4.478 4.120 0.003 0.000 0.305 237 V C 1.621 177.746 176.094 0.051 0.000 1.053 237 V CA 2.233 64.582 62.300 0.081 0.000 1.186 237 V CB 0.190 32.058 31.823 0.076 0.000 0.895 237 V HN 2.157 nan 8.190 nan 0.000 0.490 238 G N 3.563 112.387 108.800 0.040 0.000 2.217 238 G HA2 -0.237 3.725 3.960 0.003 0.000 0.246 238 G HA3 -0.237 3.725 3.960 0.003 0.000 0.246 238 G C 0.185 175.096 174.900 0.020 0.000 0.990 238 G CA 0.269 45.379 45.100 0.016 0.000 0.627 238 G HN 0.745 nan 8.290 nan 0.000 0.522 239 E N 1.011 121.239 120.200 0.047 0.000 2.331 239 E HA 0.528 4.880 4.350 0.003 0.000 0.272 239 E C 0.080 176.698 176.600 0.031 0.000 1.036 239 E CA -0.489 55.941 56.400 0.049 0.000 0.864 239 E CB 0.374 30.112 29.700 0.064 0.000 1.035 239 E HN 0.306 nan 8.360 nan 0.000 0.408 240 K N 2.741 123.124 120.400 -0.029 0.000 2.240 240 K HA 0.358 4.680 4.320 0.003 0.000 0.271 240 K C -1.216 175.247 176.600 -0.229 0.000 1.018 240 K CA -0.639 55.524 56.287 -0.206 0.000 0.874 240 K CB 1.712 34.120 32.500 -0.154 0.000 1.098 240 K HN 0.195 nan 8.250 nan 0.000 0.458 241 V N 4.328 124.060 119.914 -0.304 0.000 2.540 241 V HA 0.312 4.433 4.120 0.003 0.000 0.302 241 V C -0.846 175.090 176.094 -0.264 0.000 1.035 241 V CA -1.040 61.183 62.300 -0.127 0.000 0.873 241 V CB 1.672 33.599 31.823 0.174 0.000 0.992 241 V HN 0.566 nan 8.190 nan 0.000 0.428 242 L N 6.197 127.274 121.223 -0.243 0.000 2.282 242 L HA 0.627 4.968 4.340 0.003 0.000 0.288 242 L C -0.545 176.307 176.870 -0.029 0.000 1.033 242 L CA 0.236 54.975 54.840 -0.169 0.000 0.807 242 L CB 1.019 42.807 42.059 -0.452 0.000 1.209 242 L HN 0.548 nan 8.230 nan 0.000 0.423 243 I N 6.076 126.707 120.570 0.102 0.000 2.390 243 I HA 0.310 4.482 4.170 0.003 0.000 0.283 243 I C -0.635 175.614 176.117 0.221 0.000 1.016 243 I CA -0.765 60.629 61.300 0.156 0.000 1.151 243 I CB 1.539 39.616 38.000 0.129 0.000 1.293 243 I HN 0.220 nan 8.210 nan 0.000 0.458 244 V N 5.710 125.742 119.914 0.197 0.000 2.498 244 V HA 0.254 4.376 4.120 0.003 0.000 0.279 244 V C -0.398 175.903 176.094 0.345 0.000 1.048 244 V CA -0.358 62.092 62.300 0.250 0.000 0.967 244 V CB 1.152 33.070 31.823 0.159 0.000 0.988 244 V HN 0.639 nan 8.190 nan 0.000 0.473 245 H N 2.599 121.822 119.070 0.255 0.000 2.667 245 H HA 0.671 5.229 4.556 0.003 0.000 0.353 245 H C -0.282 175.156 175.328 0.184 0.000 1.072 245 H CA -0.183 55.988 56.048 0.205 0.000 1.214 245 H CB 1.644 31.546 29.762 0.234 0.000 1.600 245 H HN 0.807 nan 8.280 nan 0.000 0.527 246 S N 4.424 120.296 115.700 0.287 0.000 2.599 246 S HA 0.479 4.951 4.470 0.003 0.000 0.287 246 S C -1.196 173.502 174.600 0.165 0.000 1.105 246 S CA -0.947 57.389 58.200 0.227 0.000 0.899 246 S CB 2.479 65.798 63.200 0.199 0.000 1.100 246 S HN 0.607 nan 8.310 nan 0.000 0.482 247 Q N 0.439 120.296 119.800 0.095 0.000 2.406 247 Q HA 0.480 4.821 4.340 0.003 0.000 0.244 247 Q C 0.053 176.054 176.000 0.001 0.000 0.884 247 Q CA -0.291 55.536 55.803 0.040 0.000 0.813 247 Q CB 1.578 30.341 28.738 0.042 0.000 1.368 247 Q HN 0.979 nan 8.270 nan 0.000 0.439 248 A N 3.052 125.850 122.820 -0.036 0.000 2.119 248 A HA -0.044 4.277 4.320 0.003 0.000 0.216 248 A C 1.215 178.748 177.584 -0.084 0.000 1.152 248 A CA 1.622 53.614 52.037 -0.075 0.000 0.708 248 A CB 0.149 19.070 19.000 -0.131 0.000 0.805 248 A HN 0.611 nan 8.150 nan 0.000 0.460 249 N N -1.802 116.871 118.700 -0.046 0.000 2.266 249 N HA 0.140 4.882 4.740 0.003 0.000 0.217 249 N C 0.165 175.684 175.510 0.014 0.000 1.211 249 N CA 0.036 53.072 53.050 -0.024 0.000 0.881 249 N CB 0.521 39.005 38.487 -0.006 0.000 1.153 249 N HN 0.344 nan 8.380 nan 0.000 0.489 250 R N 0.171 120.678 120.500 0.012 0.000 2.643 250 R HA 0.244 4.586 4.340 0.003 0.000 0.269 250 R C -1.530 174.758 176.300 -0.019 0.000 1.037 250 R CA -0.628 55.486 56.100 0.023 0.000 0.894 250 R CB 0.915 31.248 30.300 0.055 0.000 1.238 250 R HN 0.002 nan 8.270 nan 0.000 0.459 251 D N 1.216 121.601 120.400 -0.024 0.000 2.419 251 D HA 0.115 4.757 4.640 0.003 0.000 0.236 251 D C -0.142 176.072 176.300 -0.144 0.000 1.165 251 D CA 0.790 54.706 54.000 -0.141 0.000 0.882 251 D CB 1.422 42.227 40.800 0.008 0.000 1.201 251 D HN 0.439 nan 8.370 nan 0.000 0.443 252 T N -0.524 113.848 114.554 -0.304 0.000 2.841 252 T HA 0.586 4.937 4.350 0.003 0.000 0.296 252 T C -1.480 173.040 174.700 -0.299 0.000 1.166 252 T CA -0.996 60.975 62.100 -0.215 0.000 1.007 252 T CB 1.069 69.855 68.868 -0.136 0.000 1.253 252 T HN 0.519 nan 8.240 nan 0.000 0.511 253 R N 1.934 122.312 120.500 -0.204 0.000 2.734 253 R HA 0.410 4.752 4.340 0.003 0.000 0.268 253 R C -3.244 172.818 176.300 -0.398 0.000 1.785 253 R CA -1.758 54.240 56.100 -0.171 0.000 1.461 253 R CB 0.808 31.147 30.300 0.065 0.000 1.308 253 R HN 0.314 nan 8.270 nan 0.000 0.586 254 P HA 0.095 nan 4.420 nan 0.000 0.271 254 P C -1.135 175.393 177.300 -1.287 0.000 1.218 254 P CA 0.000 62.448 63.100 -1.088 0.000 0.780 254 P CB 0.510 31.465 31.700 -1.243 0.000 0.901 255 H N 1.024 119.469 119.070 -1.041 0.000 3.026 255 H HA 0.493 5.051 4.556 0.003 0.000 0.352 255 H C -1.778 173.365 175.328 -0.309 0.000 1.090 255 H CA -0.858 54.802 56.048 -0.647 0.000 1.268 255 H CB 0.759 30.397 29.762 -0.207 0.000 1.816 255 H HN 0.180 nan 8.280 nan 0.000 0.518 256 L N 6.752 127.779 121.223 -0.328 0.000 2.259 256 L HA 0.409 4.751 4.340 0.003 0.000 0.288 256 L C -0.885 175.982 176.870 -0.005 0.000 1.051 256 L CA -0.185 54.683 54.840 0.047 0.000 0.824 256 L CB 0.029 42.089 42.059 0.001 0.000 1.206 256 L HN 0.626 nan 8.230 nan 0.000 0.429 257 I N 6.602 127.385 120.570 0.355 0.000 2.581 257 I HA 0.235 4.407 4.170 0.003 0.000 0.285 257 I C 1.400 177.667 176.117 0.249 0.000 1.129 257 I CA 0.872 62.397 61.300 0.374 0.000 1.397 257 I CB 0.010 38.215 38.000 0.341 0.000 1.399 257 I HN 0.924 nan 8.210 nan 0.000 0.537 258 G N 4.194 113.076 108.800 0.137 0.000 2.213 258 G HA2 -0.165 3.797 3.960 0.003 0.000 0.236 258 G HA3 -0.165 3.797 3.960 0.003 0.000 0.236 258 G C 0.320 175.328 174.900 0.180 0.000 0.991 258 G CA -0.203 44.937 45.100 0.066 0.000 0.629 258 G HN 0.936 nan 8.290 nan 0.000 0.517 259 G N -1.358 107.449 108.800 0.012 0.000 3.262 259 G HA2 0.762 4.724 3.960 0.003 0.000 0.229 259 G HA3 0.762 4.724 3.960 0.003 0.000 0.229 259 G C -0.880 173.480 174.900 -0.900 0.000 1.280 259 G CA -0.208 44.683 45.100 -0.348 0.000 0.951 259 G HN 0.597 nan 8.290 nan 0.000 0.589 260 H N -2.568 115.966 119.070 -0.892 0.000 2.960 260 H HA 0.552 5.110 4.556 0.003 0.000 0.323 260 H C -0.020 175.021 175.328 -0.477 0.000 1.326 260 H CA -0.110 55.673 56.048 -0.440 0.000 1.124 260 H CB 1.753 31.409 29.762 -0.178 0.000 1.853 260 H HN 0.781 nan 8.280 nan 0.000 0.536 261 G N 0.316 109.043 108.800 -0.121 0.000 2.475 261 G HA2 0.132 4.093 3.960 0.003 0.000 0.322 261 G HA3 0.132 4.093 3.960 0.003 0.000 0.322 261 G C -0.167 174.596 174.900 -0.228 0.000 1.044 261 G CA -0.379 44.461 45.100 -0.433 0.000 1.047 261 G HN 0.581 nan 8.290 nan 0.000 0.436 262 D N 1.202 121.577 120.400 -0.042 0.000 2.117 262 D HA -0.060 4.582 4.640 0.003 0.000 0.197 262 D C -0.094 175.810 176.300 -0.659 0.000 0.987 262 D CA 1.566 55.422 54.000 -0.240 0.000 0.829 262 D CB 0.110 40.859 40.800 -0.085 0.000 0.961 262 D HN 0.509 nan 8.370 nan 0.000 0.460 263 Y N -0.887 119.297 120.300 -0.193 0.000 2.373 263 Y HA 0.473 5.025 4.550 0.003 0.000 0.336 263 Y C -0.455 175.110 175.900 -0.557 0.000 0.979 263 Y CA -0.948 56.880 58.100 -0.452 0.000 1.080 263 Y CB 2.316 40.400 38.460 -0.626 0.000 1.190 263 Y HN -0.420 nan 8.280 nan 0.000 0.446 264 V N 2.589 122.197 119.914 -0.510 0.000 2.482 264 V HA 0.207 4.328 4.120 0.003 0.000 0.295 264 V C -0.998 174.882 176.094 -0.357 0.000 1.026 264 V CA -1.166 60.854 62.300 -0.467 0.000 0.856 264 V CB 1.464 32.902 31.823 -0.642 0.000 1.001 264 V HN 0.785 nan 8.190 nan 0.000 0.424 265 W N 4.039 125.344 121.300 0.008 0.000 2.072 265 W HA 0.332 4.994 4.660 0.002 0.000 0.413 265 W C 1.096 177.614 176.519 -0.002 0.000 0.865 265 W CA -0.218 57.151 57.345 0.040 0.000 1.579 265 W CB 0.521 30.051 29.460 0.116 0.000 1.720 265 W HN 0.824 nan 8.180 nan 0.000 0.301 266 A N 1.776 124.674 122.820 0.129 0.000 1.969 266 A HA -0.189 4.133 4.320 0.003 0.000 0.218 266 A C 2.129 179.795 177.584 0.137 0.000 1.169 266 A CA 2.182 54.310 52.037 0.153 0.000 0.635 266 A CB -0.603 18.499 19.000 0.170 0.000 0.810 266 A HN 0.469 nan 8.150 nan 0.000 0.445 267 T N -4.309 110.309 114.554 0.107 0.000 3.118 267 T HA 0.339 4.691 4.350 0.003 0.000 0.260 267 T C 1.492 176.165 174.700 -0.046 0.000 1.139 267 T CA 1.198 63.325 62.100 0.045 0.000 1.085 267 T CB -0.195 68.696 68.868 0.038 0.000 0.934 267 T HN 1.697 nan 8.240 nan 0.000 0.518 268 G N 1.274 110.054 108.800 -0.033 0.000 2.179 268 G HA2 -0.212 3.750 3.960 0.003 0.000 0.260 268 G HA3 -0.212 3.750 3.960 0.003 0.000 0.260 268 G C -0.068 174.498 174.900 -0.556 0.000 0.977 268 G CA 0.151 45.112 45.100 -0.232 0.000 0.641 268 G HN 0.626 nan 8.290 nan 0.000 0.533 269 K N 0.015 120.204 120.400 -0.351 0.000 2.265 269 K HA 0.576 4.898 4.320 0.003 0.000 0.267 269 K C 0.579 177.073 176.600 -0.177 0.000 0.994 269 K CA -1.095 54.950 56.287 -0.405 0.000 0.860 269 K CB 0.905 33.282 32.500 -0.204 0.000 1.099 269 K HN 0.141 nan 8.250 nan 0.000 0.448 270 F N 0.669 120.545 119.950 -0.122 0.000 2.558 270 F HA -0.064 4.465 4.527 0.003 0.000 0.298 270 F C 1.406 177.242 175.800 0.061 0.000 1.119 270 F CA 0.204 58.099 58.000 -0.174 0.000 1.451 270 F CB 0.210 39.016 39.000 -0.324 0.000 1.091 270 F HN 0.418 nan 8.300 nan 0.000 0.563 271 N N -0.370 118.451 118.700 0.201 0.000 2.467 271 N HA -0.013 4.728 4.740 0.003 0.000 0.184 271 N C 0.126 175.731 175.510 0.159 0.000 1.106 271 N CA 0.528 53.675 53.050 0.161 0.000 0.892 271 N CB -0.140 38.410 38.487 0.106 0.000 0.969 271 N HN -0.013 nan 8.380 nan 0.000 0.454 272 T N 3.314 117.982 114.554 0.189 0.000 2.743 272 T HA 0.288 4.640 4.350 0.003 0.000 0.293 272 T C -2.466 172.380 174.700 0.243 0.000 0.945 272 T CA -1.294 60.909 62.100 0.172 0.000 1.030 272 T CB 1.746 70.695 68.868 0.134 0.000 0.912 272 T HN -0.020 nan 8.240 nan 0.000 0.483 273 P HA 0.150 nan 4.420 nan 0.000 0.266 273 P C -2.379 174.922 177.300 0.001 0.000 1.195 273 P CA -1.202 61.968 63.100 0.116 0.000 0.768 273 P CB -0.340 31.396 31.700 0.059 0.000 0.838 274 P HA 0.114 nan 4.420 nan 0.000 0.275 274 P C -0.486 176.658 177.300 -0.258 0.000 1.228 274 P CA -0.006 62.788 63.100 -0.510 0.000 0.786 274 P CB 0.677 31.685 31.700 -1.153 0.000 0.927 275 D N 0.368 120.635 120.400 -0.221 0.000 2.368 275 D HA 0.212 4.853 4.640 0.003 0.000 0.240 275 D C 0.266 176.429 176.300 -0.229 0.000 1.169 275 D CA 0.193 54.096 54.000 -0.161 0.000 0.906 275 D CB 0.680 41.419 40.800 -0.102 0.000 1.187 275 D HN 0.190 nan 8.370 nan 0.000 0.435 276 V N -2.402 117.392 119.914 -0.200 0.000 2.914 276 V HA 0.446 4.568 4.120 0.003 0.000 0.314 276 V C -0.439 175.522 176.094 -0.221 0.000 1.084 276 V CA -0.955 61.172 62.300 -0.289 0.000 0.963 276 V CB 2.098 33.736 31.823 -0.310 0.000 1.025 276 V HN 0.512 nan 8.190 nan 0.000 0.432 277 D N 0.284 120.527 120.400 -0.261 0.000 2.870 277 D HA -0.135 4.507 4.640 0.003 0.000 0.228 277 D C 0.177 176.450 176.300 -0.045 0.000 1.147 277 D CA 1.018 54.912 54.000 -0.177 0.000 0.757 277 D CB -0.680 40.016 40.800 -0.173 0.000 1.091 277 D HN 0.810 nan 8.370 nan 0.000 0.429 278 Q N 0.194 119.978 119.800 -0.027 0.000 2.332 278 Q HA 0.115 4.457 4.340 0.003 0.000 0.263 278 Q C 1.781 177.933 176.000 0.253 0.000 0.979 278 Q CA 0.228 56.093 55.803 0.104 0.000 0.885 278 Q CB 1.008 29.791 28.738 0.074 0.000 1.218 278 Q HN 0.595 nan 8.270 nan 0.000 0.405 279 E N 1.021 121.365 120.200 0.241 0.000 2.057 279 E HA 0.014 4.366 4.350 0.003 0.000 0.190 279 E C -0.311 176.396 176.600 0.178 0.000 0.969 279 E CA 0.632 57.136 56.400 0.173 0.000 0.812 279 E CB 0.347 30.145 29.700 0.164 0.000 0.777 279 E HN 0.362 nan 8.360 nan 0.000 0.455 280 T N 1.017 115.716 114.554 0.241 0.000 2.991 280 T HA 0.390 4.742 4.350 0.003 0.000 0.303 280 T C -1.476 173.371 174.700 0.244 0.000 1.015 280 T CA -0.864 61.289 62.100 0.089 0.000 1.007 280 T CB 0.861 69.731 68.868 0.002 0.000 1.034 280 T HN 0.372 nan 8.240 nan 0.000 0.446 281 W N 2.205 123.533 121.300 0.047 0.000 2.594 281 W HA 0.879 5.541 4.660 0.003 0.000 0.365 281 W C -1.255 175.342 176.519 0.130 0.000 1.196 281 W CA -1.444 55.945 57.345 0.073 0.000 1.258 281 W CB 0.665 30.153 29.460 0.047 0.000 1.405 281 W HN 0.513 nan 8.180 nan 0.000 0.640 282 F N 2.028 122.095 119.950 0.195 0.000 2.539 282 F HA 0.616 5.145 4.527 0.003 0.000 0.318 282 F C -1.217 174.641 175.800 0.096 0.000 1.135 282 F CA -1.675 56.365 58.000 0.066 0.000 0.915 282 F CB 0.992 40.021 39.000 0.050 0.000 1.176 282 F HN 0.256 nan 8.300 nan 0.000 0.440 283 I N 8.449 128.666 120.570 -0.588 0.000 2.410 283 I HA 0.357 4.528 4.170 0.003 0.000 0.286 283 I C -2.322 173.403 176.117 -0.652 0.000 1.009 283 I CA -2.117 58.951 61.300 -0.388 0.000 1.111 283 I CB 1.968 39.867 38.000 -0.167 0.000 1.262 283 I HN 0.370 nan 8.210 nan 0.000 0.443 284 P HA 0.099 nan 4.420 nan 0.000 0.274 284 P C 0.194 177.426 177.300 -0.114 0.000 1.231 284 P CA -0.104 62.849 63.100 -0.245 0.000 0.790 284 P CB 0.731 32.445 31.700 0.024 0.000 0.951 285 G N 0.542 109.306 108.800 -0.061 0.000 2.265 285 G HA2 0.279 4.240 3.960 0.003 0.000 0.240 285 G HA3 0.279 4.240 3.960 0.003 0.000 0.240 285 G C 1.012 175.935 174.900 0.039 0.000 1.270 285 G CA 0.370 45.466 45.100 -0.008 0.000 0.901 285 G HN 0.911 nan 8.290 nan 0.000 0.507 286 G N -0.221 108.616 108.800 0.062 0.000 2.131 286 G HA2 0.292 4.254 3.960 0.003 0.000 0.223 286 G HA3 0.292 4.254 3.960 0.003 0.000 0.223 286 G C 0.293 175.332 174.900 0.232 0.000 0.990 286 G CA 0.671 45.879 45.100 0.180 0.000 0.671 286 G HN 2.142 nan 8.290 nan 0.000 0.521 287 A N -1.299 121.589 122.820 0.114 0.000 2.594 287 A HA 1.104 5.426 4.320 0.003 0.000 0.291 287 A C -0.111 177.505 177.584 0.055 0.000 1.105 287 A CA 0.252 52.347 52.037 0.098 0.000 0.694 287 A CB 1.196 20.228 19.000 0.053 0.000 1.291 287 A HN 2.082 nan 8.150 nan 0.000 0.410 288 A N -0.425 122.410 122.820 0.025 0.000 2.356 288 A HA 0.940 5.261 4.320 0.003 0.000 0.323 288 A C 0.192 177.788 177.584 0.021 0.000 1.119 288 A CA -0.074 51.986 52.037 0.040 0.000 0.790 288 A CB 1.471 20.474 19.000 0.006 0.000 1.273 288 A HN 2.204 nan 8.150 nan 0.000 0.452 289 G N -1.185 107.685 108.800 0.117 0.000 2.730 289 G HA2 0.819 4.781 3.960 0.003 0.000 0.289 289 G HA3 0.819 4.781 3.960 0.003 0.000 0.289 289 G C -0.922 174.119 174.900 0.235 0.000 1.341 289 G CA -0.079 45.116 45.100 0.158 0.000 0.932 289 G HN 1.791 nan 8.290 nan 0.000 0.481 290 A N -1.030 121.964 122.820 0.290 0.000 2.455 290 A HA 0.917 5.238 4.320 0.003 0.000 0.300 290 A C -0.470 177.335 177.584 0.368 0.000 1.040 290 A CA 0.005 52.257 52.037 0.359 0.000 0.697 290 A CB 1.598 20.828 19.000 0.384 0.000 1.265 290 A HN 2.150 nan 8.150 nan 0.000 0.407 291 A N 1.211 124.184 122.820 0.255 0.000 2.355 291 A HA 0.787 5.109 4.320 0.003 0.000 0.317 291 A C -1.334 176.389 177.584 0.232 0.000 1.094 291 A CA -0.394 51.659 52.037 0.026 0.000 0.764 291 A CB 0.805 19.598 19.000 -0.346 0.000 1.230 291 A HN 1.424 nan 8.150 nan 0.000 0.448 292 F N 2.459 122.474 119.950 0.107 0.000 2.444 292 F HA 0.682 5.210 4.527 0.003 0.000 0.342 292 F C -1.205 174.691 175.800 0.161 0.000 1.121 292 F CA -0.563 57.556 58.000 0.198 0.000 0.997 292 F CB 1.345 40.536 39.000 0.319 0.000 1.130 292 F HN 0.591 nan 8.300 nan 0.000 0.454 293 Y N 3.533 123.744 120.300 -0.149 0.000 2.470 293 Y HA 0.452 5.004 4.550 0.003 0.000 0.341 293 Y C -1.008 174.717 175.900 -0.292 0.000 1.021 293 Y CA -1.113 56.863 58.100 -0.206 0.000 1.025 293 Y CB 1.975 40.173 38.460 -0.437 0.000 1.266 293 Y HN 0.520 nan 8.280 nan 0.000 0.448 294 T N 7.124 121.242 114.554 -0.726 0.000 2.743 294 T HA 0.364 4.716 4.350 0.003 0.000 0.292 294 T C -0.593 173.478 174.700 -1.048 0.000 0.972 294 T CA -0.206 61.530 62.100 -0.606 0.000 0.967 294 T CB -0.394 68.327 68.868 -0.245 0.000 0.926 294 T HN 0.363 nan 8.240 nan 0.000 0.459 295 F N 2.710 122.294 119.950 -0.611 0.000 2.529 295 F HA 0.129 4.658 4.527 0.003 0.000 0.365 295 F C 1.790 177.453 175.800 -0.228 0.000 1.102 295 F CA 0.182 57.938 58.000 -0.406 0.000 1.271 295 F CB 0.828 39.709 39.000 -0.198 0.000 1.120 295 F HN 0.474 nan 8.300 nan 0.000 0.579 296 Q N 1.361 121.190 119.800 0.048 0.000 2.245 296 Q HA 0.174 4.516 4.340 0.003 0.000 0.236 296 Q C -0.314 175.714 176.000 0.046 0.000 0.842 296 Q CA 0.308 56.123 55.803 0.020 0.000 0.945 296 Q CB 1.167 29.887 28.738 -0.030 0.000 1.122 296 Q HN 0.611 nan 8.270 nan 0.000 0.506 297 Q N 0.985 120.903 119.800 0.195 0.000 2.359 297 Q HA 0.465 4.806 4.340 0.003 0.000 0.274 297 Q C -2.519 173.700 176.000 0.366 0.000 1.074 297 Q CA -1.771 54.107 55.803 0.126 0.000 0.810 297 Q CB 3.025 31.746 28.738 -0.028 0.000 1.342 297 Q HN -0.019 nan 8.270 nan 0.000 0.427 298 P HA 0.541 nan 4.420 nan 0.000 0.279 298 P C 0.043 177.578 177.300 0.393 0.000 1.276 298 P CA 0.278 63.585 63.100 0.345 0.000 0.801 298 P CB 1.118 32.985 31.700 0.279 0.000 1.127 299 G N -0.429 108.551 108.800 0.300 0.000 2.362 299 G HA2 -0.049 3.913 3.960 0.003 0.000 0.517 299 G HA3 -0.049 3.913 3.960 0.003 0.000 0.517 299 G C -1.348 173.688 174.900 0.227 0.000 1.256 299 G CA -0.480 44.742 45.100 0.204 0.000 1.027 299 G HN 0.637 nan 8.290 nan 0.000 0.491 300 I N 0.520 121.153 120.570 0.105 0.000 2.529 300 I HA 0.671 4.842 4.170 0.003 0.000 0.284 300 I C -0.531 175.638 176.117 0.087 0.000 1.082 300 I CA -0.504 60.859 61.300 0.105 0.000 1.406 300 I CB 0.279 38.255 38.000 -0.040 0.000 1.405 300 I HN 0.484 nan 8.210 nan 0.000 0.548 301 Y N 5.508 125.910 120.300 0.170 0.000 2.524 301 Y HA 0.768 5.319 4.550 0.003 0.000 0.344 301 Y C 0.175 176.236 175.900 0.269 0.000 1.012 301 Y CA -0.910 57.339 58.100 0.250 0.000 1.068 301 Y CB 1.710 40.392 38.460 0.371 0.000 1.249 301 Y HN 0.631 nan 8.280 nan 0.000 0.468 302 A N 1.675 124.764 122.820 0.450 0.000 2.320 302 A HA 0.682 5.004 4.320 0.003 0.000 0.334 302 A C -2.177 175.747 177.584 0.568 0.000 1.147 302 A CA -0.618 51.730 52.037 0.518 0.000 0.820 302 A CB 0.709 19.985 19.000 0.459 0.000 1.218 302 A HN 0.703 nan 8.150 nan 0.000 0.482 303 Y N 1.888 122.432 120.300 0.408 0.000 2.326 303 Y HA 0.532 5.084 4.550 0.003 0.000 0.329 303 Y C -0.576 175.505 175.900 0.302 0.000 0.973 303 Y CA -0.717 57.583 58.100 0.334 0.000 1.162 303 Y CB 1.759 40.456 38.460 0.395 0.000 1.147 303 Y HN 0.930 nan 8.280 nan 0.000 0.456 304 V N 2.965 122.758 119.914 -0.201 0.000 3.130 304 V HA 0.576 4.698 4.120 0.003 0.000 0.310 304 V C -1.016 174.957 176.094 -0.203 0.000 1.158 304 V CA -1.170 61.056 62.300 -0.122 0.000 1.029 304 V CB 1.978 33.653 31.823 -0.247 0.000 1.057 304 V HN 0.837 nan 8.190 nan 0.000 0.436 305 N N 1.636 120.290 118.700 -0.077 0.000 2.420 305 N HA 0.104 4.846 4.740 0.003 0.000 0.262 305 N C 0.326 175.741 175.510 -0.158 0.000 1.144 305 N CA 0.168 53.143 53.050 -0.125 0.000 0.952 305 N CB 0.237 38.675 38.487 -0.081 0.000 1.081 305 N HN 0.961 nan 8.380 nan 0.000 0.480 306 H N 3.215 122.170 119.070 -0.191 0.000 2.592 306 H HA 0.054 4.612 4.556 0.003 0.000 0.291 306 H C -0.314 174.951 175.328 -0.106 0.000 1.052 306 H CA -0.025 55.923 56.048 -0.167 0.000 1.175 306 H CB -0.125 29.512 29.762 -0.209 0.000 1.378 306 H HN 0.523 nan 8.280 nan 0.000 0.576 307 N N 1.523 120.223 118.700 -0.001 0.000 2.415 307 N HA -0.020 4.722 4.740 0.003 0.000 0.250 307 N C 1.067 176.521 175.510 -0.092 0.000 1.127 307 N CA -0.140 52.901 53.050 -0.014 0.000 0.945 307 N CB 0.396 38.875 38.487 -0.012 0.000 1.196 307 N HN 0.363 nan 8.380 nan 0.000 0.499 308 L N 3.795 124.967 121.223 -0.086 0.000 2.362 308 L HA -0.065 4.277 4.340 0.003 0.000 0.219 308 L C 1.914 178.784 176.870 0.000 0.000 1.134 308 L CA 0.643 55.439 54.840 -0.072 0.000 0.807 308 L CB -0.090 41.956 42.059 -0.020 0.000 0.927 308 L HN 0.572 nan 8.230 nan 0.000 0.447 309 I N -0.221 120.337 120.570 -0.021 0.000 2.202 309 I HA -0.241 3.931 4.170 0.003 0.000 0.242 309 I C 2.384 178.454 176.117 -0.078 0.000 1.091 309 I CA 1.278 62.564 61.300 -0.024 0.000 1.368 309 I CB -0.286 37.701 38.000 -0.021 0.000 1.058 309 I HN 0.249 nan 8.210 nan 0.000 0.410 310 E N 1.169 121.302 120.200 -0.110 0.000 2.085 310 E HA -0.230 4.122 4.350 0.003 0.000 0.194 310 E C 2.346 178.785 176.600 -0.267 0.000 0.994 310 E CA 1.383 57.685 56.400 -0.164 0.000 0.801 310 E CB -0.222 29.392 29.700 -0.142 0.000 0.743 310 E HN 0.537 nan 8.360 nan 0.000 0.453 311 A N 0.516 123.128 122.820 -0.347 0.000 1.855 311 A HA -0.108 4.214 4.320 0.003 0.000 0.215 311 A C 1.725 178.910 177.584 -0.664 0.000 1.191 311 A CA 1.218 52.873 52.037 -0.636 0.000 0.613 311 A CB -0.459 17.985 19.000 -0.927 0.000 0.829 311 A HN 0.228 nan 8.150 nan 0.000 0.442 312 F N -1.525 118.344 119.950 -0.136 0.000 2.720 312 F HA 0.206 4.735 4.527 0.003 0.000 0.301 312 F C 2.191 177.932 175.800 -0.097 0.000 1.103 312 F CA 0.087 58.024 58.000 -0.106 0.000 1.291 312 F CB 0.619 39.565 39.000 -0.091 0.000 1.086 312 F HN 0.113 nan 8.300 nan 0.000 0.592 313 E N 0.028 120.238 120.200 0.017 0.000 2.290 313 E HA 0.209 4.561 4.350 0.003 0.000 0.199 313 E C 1.930 178.471 176.600 -0.100 0.000 0.912 313 E CA 0.627 57.009 56.400 -0.029 0.000 0.924 313 E CB 0.342 30.025 29.700 -0.027 0.000 0.901 313 E HN 0.365 nan 8.360 nan 0.000 0.487 314 L N -0.903 120.232 121.223 -0.146 0.000 2.590 314 L HA 0.318 4.660 4.340 0.003 0.000 0.227 314 L C 1.269 178.008 176.870 -0.219 0.000 1.099 314 L CA 0.605 55.328 54.840 -0.196 0.000 0.872 314 L CB 0.591 42.544 42.059 -0.176 0.000 1.088 314 L HN 0.241 nan 8.230 nan 0.000 0.479 315 G N 0.113 108.765 108.800 -0.248 0.000 2.227 315 G HA2 -0.160 3.802 3.960 0.003 0.000 0.168 315 G HA3 -0.160 3.802 3.960 0.003 0.000 0.168 315 G C 0.404 175.016 174.900 -0.479 0.000 1.006 315 G CA -0.148 44.785 45.100 -0.279 0.000 0.684 315 G HN 0.276 nan 8.290 nan 0.000 0.489 316 A N 0.281 122.737 122.820 -0.606 0.000 3.126 316 A HA 0.865 5.187 4.320 0.003 0.000 0.268 316 A C 0.620 177.640 177.584 -0.940 0.000 1.605 316 A CA 1.042 52.447 52.037 -1.053 0.000 1.305 316 A CB -0.580 17.975 19.000 -0.742 0.000 1.160 316 A HN 2.004 nan 8.150 nan 0.000 0.609 317 A N 0.453 122.853 122.820 -0.699 0.000 2.408 317 A HA 0.814 5.135 4.320 0.003 0.000 0.295 317 A C -0.190 177.422 177.584 0.046 0.000 1.040 317 A CA 0.189 52.087 52.037 -0.232 0.000 0.707 317 A CB 1.030 19.801 19.000 -0.381 0.000 1.235 317 A HN 1.646 nan 8.150 nan 0.000 0.418 318 A N 1.702 124.729 122.820 0.346 0.000 2.387 318 A HA 0.907 5.228 4.320 0.003 0.000 0.303 318 A C -0.598 177.161 177.584 0.291 0.000 1.145 318 A CA -0.545 51.622 52.037 0.217 0.000 0.801 318 A CB 0.927 20.068 19.000 0.235 0.000 1.342 318 A HN 0.958 nan 8.150 nan 0.000 0.440 319 H N -1.247 117.860 119.070 0.062 0.000 2.679 319 H HA 0.578 5.136 4.556 0.003 0.000 0.367 319 H C -1.692 173.589 175.328 -0.079 0.000 1.162 319 H CA -0.439 55.676 56.048 0.113 0.000 1.181 319 H CB 1.947 31.766 29.762 0.095 0.000 1.693 319 H HN 0.519 nan 8.280 nan 0.000 0.538 320 F N 1.234 121.321 119.950 0.228 0.000 2.495 320 F HA 0.358 4.887 4.527 0.003 0.000 0.327 320 F C -0.045 175.821 175.800 0.111 0.000 1.103 320 F CA -0.817 57.225 58.000 0.070 0.000 0.949 320 F CB 1.645 40.634 39.000 -0.018 0.000 1.142 320 F HN 0.192 nan 8.300 nan 0.000 0.457 321 K N 3.024 123.539 120.400 0.191 0.000 2.265 321 K HA 0.642 4.964 4.320 0.003 0.000 0.267 321 K C -1.383 175.273 176.600 0.094 0.000 0.994 321 K CA -0.660 55.718 56.287 0.152 0.000 0.860 321 K CB 2.079 34.640 32.500 0.101 0.000 1.099 321 K HN 0.314 nan 8.250 nan 0.000 0.448 322 V N 2.677 122.657 119.914 0.110 0.000 2.487 322 V HA 0.253 4.375 4.120 0.003 0.000 0.298 322 V C 0.288 176.432 176.094 0.084 0.000 1.028 322 V CA -0.907 61.397 62.300 0.007 0.000 0.860 322 V CB 1.605 33.385 31.823 -0.071 0.000 0.991 322 V HN 0.909 nan 8.190 nan 0.000 0.427 323 T N 1.344 115.928 114.554 0.050 0.000 2.902 323 T HA 0.899 5.251 4.350 0.003 0.000 0.280 323 T C 0.338 175.089 174.700 0.085 0.000 0.992 323 T CA 0.231 62.375 62.100 0.074 0.000 1.015 323 T CB 1.740 70.641 68.868 0.056 0.000 1.044 323 T HN 1.815 nan 8.240 nan 0.000 0.520 324 G N 0.144 109.002 108.800 0.096 0.000 2.316 324 G HA2 0.131 4.093 3.960 0.003 0.000 0.349 324 G HA3 0.131 4.093 3.960 0.003 0.000 0.349 324 G C -1.344 173.631 174.900 0.126 0.000 1.274 324 G CA -0.685 44.472 45.100 0.096 0.000 1.018 324 G HN 0.998 nan 8.290 nan 0.000 0.486 325 E N 0.019 120.287 120.200 0.113 0.000 2.227 325 E HA 0.340 4.692 4.350 0.003 0.000 0.282 325 E C -0.016 176.687 176.600 0.171 0.000 1.015 325 E CA -0.902 55.581 56.400 0.137 0.000 0.823 325 E CB 0.726 30.482 29.700 0.093 0.000 1.081 325 E HN 0.558 nan 8.360 nan 0.000 0.396 326 W N 5.176 126.509 121.300 0.055 0.000 2.181 326 W HA 0.054 4.715 4.660 0.002 0.000 0.335 326 W C -0.515 176.036 176.519 0.053 0.000 1.310 326 W CA -0.061 57.319 57.345 0.058 0.000 1.226 326 W CB 0.777 30.264 29.460 0.046 0.000 1.155 326 W HN 0.501 nan 8.180 nan 0.000 0.565 327 N N 4.541 122.819 118.700 -0.705 0.000 2.558 327 N HA 0.030 4.771 4.740 0.003 0.000 0.242 327 N C 0.313 175.545 175.510 -0.463 0.000 0.979 327 N CA -0.076 52.717 53.050 -0.428 0.000 0.931 327 N CB 0.521 38.804 38.487 -0.340 0.000 1.122 327 N HN 0.376 nan 8.380 nan 0.000 0.508 328 D N 1.447 121.817 120.400 -0.051 0.000 2.312 328 D HA -0.139 4.503 4.640 0.003 0.000 0.211 328 D C 0.791 177.125 176.300 0.056 0.000 0.964 328 D CA 0.632 54.718 54.000 0.143 0.000 0.877 328 D CB 0.467 41.403 40.800 0.226 0.000 0.924 328 D HN 0.624 nan 8.370 nan 0.000 0.515 329 D N 0.892 121.287 120.400 -0.008 0.000 2.097 329 D HA -0.101 4.541 4.640 0.003 0.000 0.195 329 D C 2.301 178.587 176.300 -0.023 0.000 0.989 329 D CA 0.695 54.690 54.000 -0.008 0.000 0.827 329 D CB -0.157 40.631 40.800 -0.021 0.000 0.966 329 D HN 0.150 nan 8.370 nan 0.000 0.456 330 L N -1.124 120.049 121.223 -0.083 0.000 2.093 330 L HA 0.026 4.367 4.340 0.003 0.000 0.208 330 L C 1.286 178.139 176.870 -0.029 0.000 1.085 330 L CA 0.576 55.368 54.840 -0.080 0.000 0.755 330 L CB -0.101 41.867 42.059 -0.151 0.000 0.904 330 L HN 0.183 nan 8.230 nan 0.000 0.435 331 M N -1.386 118.208 119.600 -0.010 0.000 2.325 331 M HA 0.303 4.785 4.480 0.003 0.000 0.285 331 M C -1.419 175.100 176.300 0.365 0.000 1.119 331 M CA -0.118 55.282 55.300 0.167 0.000 0.959 331 M CB 2.328 35.067 32.600 0.231 0.000 1.737 331 M HN -0.255 nan 8.290 nan 0.000 0.486 332 T N 1.415 116.136 114.554 0.279 0.000 2.923 332 T HA 0.422 4.773 4.350 0.003 0.000 0.311 332 T C -1.465 173.322 174.700 0.145 0.000 1.183 332 T CA -0.371 61.890 62.100 0.268 0.000 1.020 332 T CB 1.936 70.929 68.868 0.209 0.000 1.165 332 T HN 0.659 nan 8.240 nan 0.000 0.482 333 S N 2.990 118.740 115.700 0.082 0.000 2.411 333 S HA 0.287 4.759 4.470 0.003 0.000 0.304 333 S C 1.390 176.008 174.600 0.029 0.000 1.098 333 S CA -0.653 57.565 58.200 0.031 0.000 1.068 333 S CB -0.118 63.069 63.200 -0.022 0.000 1.032 333 S HN 0.534 nan 8.310 nan 0.000 0.511 334 V N 5.148 125.083 119.914 0.035 0.000 2.358 334 V HA 0.076 4.197 4.120 0.003 0.000 0.246 334 V C 0.673 176.776 176.094 0.015 0.000 1.047 334 V CA 1.110 63.428 62.300 0.029 0.000 1.035 334 V CB -0.381 31.461 31.823 0.031 0.000 0.658 334 V HN 0.731 nan 8.190 nan 0.000 0.452 335 L N 0.173 121.402 121.223 0.010 0.000 2.441 335 L HA 0.765 5.107 4.340 0.003 0.000 0.270 335 L C -0.037 176.830 176.870 -0.005 0.000 0.973 335 L CA -0.486 54.355 54.840 0.002 0.000 0.842 335 L CB 1.034 43.095 42.059 0.003 0.000 1.239 335 L HN 0.047 nan 8.230 nan 0.000 0.406 336 A N 5.761 128.573 122.820 -0.013 0.000 2.425 336 A HA 0.576 4.898 4.320 0.003 0.000 0.242 336 A C -2.203 175.370 177.584 -0.018 0.000 1.077 336 A CA -0.912 51.112 52.037 -0.022 0.000 0.781 336 A CB -0.770 18.212 19.000 -0.031 0.000 1.020 336 A HN 0.668 nan 8.150 nan 0.000 0.494 337 P HA 0.062 nan 4.420 nan 0.000 0.257 337 P C -0.349 176.941 177.300 -0.016 0.000 1.162 337 P CA 1.071 64.160 63.100 -0.018 0.000 0.762 337 P CB 0.185 31.872 31.700 -0.022 0.000 0.753 338 S N 1.262 116.954 115.700 -0.013 0.000 2.567 338 S HA 0.678 5.150 4.470 0.003 0.000 0.270 338 S C 0.161 174.756 174.600 -0.009 0.000 1.152 338 S CA -0.686 57.508 58.200 -0.011 0.000 0.835 338 S CB 0.986 64.180 63.200 -0.010 0.000 1.115 338 S HN 0.513 nan 8.310 nan 0.000 0.459 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925