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 2b08_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 HVVSGGNGAI 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 0.000 174.695 174.700 -0.009 0.000 1.109 5 T CA 0.000 62.102 62.100 0.004 0.000 1.349 5 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 6 A N 0.996 123.808 122.820 -0.013 0.000 1.903 6 A HA 0.189 4.511 4.320 0.004 0.000 0.219 6 A C 2.605 180.166 177.584 -0.037 0.000 1.191 6 A CA 3.099 55.121 52.037 -0.025 0.000 0.638 6 A CB -1.592 17.396 19.000 -0.020 0.000 0.823 6 A HN 1.769 nan 8.150 nan 0.000 0.451 7 A N -0.596 122.206 122.820 -0.029 0.000 1.930 7 A HA -0.143 4.180 4.320 0.004 0.000 0.217 7 A C 1.908 179.469 177.584 -0.039 0.000 1.175 7 A CA 1.621 53.638 52.037 -0.033 0.000 0.627 7 A CB -0.511 18.475 19.000 -0.023 0.000 0.815 7 A HN 0.656 nan 8.150 nan 0.000 0.443 8 E N -0.282 119.899 120.200 -0.032 0.000 2.077 8 E HA -0.155 4.197 4.350 0.004 0.000 0.193 8 E C 1.836 178.402 176.600 -0.057 0.000 0.989 8 E CA 1.337 57.719 56.400 -0.029 0.000 0.800 8 E CB -0.285 29.411 29.700 -0.007 0.000 0.746 8 E HN 0.727 nan 8.360 nan 0.000 0.452 9 I N 1.005 121.523 120.570 -0.086 0.000 2.233 9 I HA -0.209 3.964 4.170 0.004 0.000 0.243 9 I C 2.542 178.549 176.117 -0.184 0.000 1.093 9 I CA 0.869 62.056 61.300 -0.188 0.000 1.380 9 I CB -0.318 37.549 38.000 -0.222 0.000 1.067 9 I HN 0.052 nan 8.210 nan 0.000 0.413 10 A N 0.726 123.471 122.820 -0.124 0.000 2.024 10 A HA -0.143 4.180 4.320 0.004 0.000 0.220 10 A C 2.379 179.909 177.584 -0.089 0.000 1.164 10 A CA 1.983 53.958 52.037 -0.103 0.000 0.643 10 A CB -0.671 18.286 19.000 -0.071 0.000 0.806 10 A HN 0.465 nan 8.150 nan 0.000 0.451 11 A N -1.003 121.771 122.820 -0.077 0.000 2.195 11 A HA 0.436 4.758 4.320 0.004 0.000 0.210 11 A C 0.909 178.456 177.584 -0.062 0.000 1.165 11 A CA -0.296 51.705 52.037 -0.060 0.000 0.806 11 A CB -0.263 18.711 19.000 -0.043 0.000 0.847 11 A HN 0.416 nan 8.150 nan 0.000 0.482 12 L N 1.919 123.094 121.223 -0.081 0.000 2.514 12 L HA 0.121 4.463 4.340 0.004 0.000 0.280 12 L C -1.843 174.985 176.870 -0.070 0.000 1.223 12 L CA -1.432 53.366 54.840 -0.070 0.000 0.864 12 L CB 0.141 42.143 42.059 -0.094 0.000 1.118 12 L HN 0.176 nan 8.230 nan 0.000 0.494 13 P HA 0.077 nan 4.420 nan 0.000 0.266 13 P C -0.926 176.335 177.300 -0.064 0.000 1.195 13 P CA -0.156 62.914 63.100 -0.051 0.000 0.768 13 P CB 0.600 32.278 31.700 -0.037 0.000 0.838 14 R N 1.636 122.093 120.500 -0.072 0.000 2.393 14 R HA 0.433 4.775 4.340 0.004 0.000 0.310 14 R C 0.014 176.260 176.300 -0.090 0.000 0.968 14 R CA -0.389 55.658 56.100 -0.087 0.000 0.867 14 R CB 1.140 31.388 30.300 -0.087 0.000 1.124 14 R HN 0.467 nan 8.270 nan 0.000 0.450 15 Q N 2.423 122.153 119.800 -0.117 0.000 2.275 15 Q HA 0.300 4.642 4.340 0.004 0.000 0.266 15 Q C -1.120 174.756 176.000 -0.207 0.000 1.002 15 Q CA -0.675 55.049 55.803 -0.132 0.000 0.761 15 Q CB 1.302 29.975 28.738 -0.108 0.000 1.255 15 Q HN 0.358 nan 8.270 nan 0.000 0.446 16 K N 2.515 122.806 120.400 -0.182 0.000 2.297 16 K HA 0.369 4.691 4.320 0.004 0.000 0.286 16 K C -0.919 175.535 176.600 -0.245 0.000 1.053 16 K CA -0.262 55.893 56.287 -0.220 0.000 0.940 16 K CB 1.332 33.752 32.500 -0.133 0.000 1.019 16 K HN 0.384 nan 8.250 nan 0.000 0.475 17 V N 3.321 123.005 119.914 -0.383 0.000 2.555 17 V HA 0.190 4.312 4.120 0.004 0.000 0.302 17 V C -0.268 175.720 176.094 -0.177 0.000 1.038 17 V CA -0.935 61.165 62.300 -0.333 0.000 0.887 17 V CB 1.832 33.305 31.823 -0.584 0.000 0.991 17 V HN 0.716 nan 8.190 nan 0.000 0.434 18 E N 3.698 123.860 120.200 -0.063 0.000 2.227 18 E HA 0.475 4.827 4.350 0.004 0.000 0.282 18 E C -0.909 175.748 176.600 0.094 0.000 1.015 18 E CA -0.405 56.012 56.400 0.028 0.000 0.823 18 E CB 1.566 31.289 29.700 0.039 0.000 1.081 18 E HN 0.456 nan 8.360 nan 0.000 0.396 19 L N 2.744 124.056 121.223 0.148 0.000 2.439 19 L HA 0.352 4.694 4.340 0.004 0.000 0.261 19 L C 0.101 177.093 176.870 0.204 0.000 1.153 19 L CA -0.608 54.360 54.840 0.214 0.000 0.808 19 L CB 0.800 42.980 42.059 0.203 0.000 1.126 19 L HN 0.353 nan 8.230 nan 0.000 0.460 20 V N -2.261 117.802 119.914 0.248 0.000 3.001 20 V HA 0.528 4.650 4.120 0.004 0.000 0.314 20 V C -0.828 175.404 176.094 0.231 0.000 1.099 20 V CA -1.052 61.375 62.300 0.212 0.000 0.989 20 V CB 2.002 33.952 31.823 0.212 0.000 1.040 20 V HN 0.555 nan 8.190 nan 0.000 0.434 21 D N 3.190 123.718 120.400 0.214 0.000 2.382 21 D HA 0.386 5.028 4.640 0.004 0.000 0.245 21 D C -2.515 173.948 176.300 0.272 0.000 1.120 21 D CA -1.130 53.001 54.000 0.217 0.000 0.890 21 D CB 0.994 41.900 40.800 0.176 0.000 1.201 21 D HN 0.517 nan 8.370 nan 0.000 0.433 22 P HA 0.038 nan 4.420 nan 0.000 0.268 22 P C -1.825 175.506 177.300 0.051 0.000 1.208 22 P CA -0.817 62.348 63.100 0.108 0.000 0.777 22 P CB 0.119 31.803 31.700 -0.027 0.000 0.875 23 P HA 0.042 nan 4.420 nan 0.000 0.249 23 P C -0.264 176.936 177.300 -0.167 0.000 1.229 23 P CA 0.410 63.369 63.100 -0.234 0.000 0.788 23 P CB 0.096 31.545 31.700 -0.418 0.000 1.072 24 F N -0.024 120.022 119.950 0.160 0.000 2.375 24 F HA 0.316 4.845 4.527 0.003 0.000 0.313 24 F C 1.055 176.923 175.800 0.114 0.000 1.176 24 F CA -0.634 57.438 58.000 0.119 0.000 1.142 24 F CB 0.419 39.479 39.000 0.099 0.000 1.275 24 F HN -0.374 nan 8.300 nan 0.000 0.544 25 V N 0.143 120.216 119.914 0.266 0.000 2.709 25 V HA 0.207 4.329 4.120 0.004 0.000 0.308 25 V C -0.197 176.002 176.094 0.176 0.000 1.062 25 V CA -1.118 61.266 62.300 0.140 0.000 0.901 25 V CB 1.602 33.439 31.823 0.023 0.000 1.003 25 V HN 0.827 nan 8.190 nan 0.000 0.425 26 H N 2.747 121.956 119.070 0.232 0.000 2.836 26 H HA 0.449 5.007 4.556 0.004 0.000 0.368 26 H C 0.341 175.862 175.328 0.322 0.000 1.164 26 H CA 0.033 56.224 56.048 0.238 0.000 1.425 26 H CB 0.901 30.805 29.762 0.237 0.000 1.414 26 H HN 0.850 nan 8.280 nan 0.000 0.614 27 A N 3.811 126.859 122.820 0.380 0.000 2.591 27 A HA 0.034 4.356 4.320 0.004 0.000 0.244 27 A C 0.218 178.049 177.584 0.412 0.000 1.031 27 A CA 0.850 53.050 52.037 0.273 0.000 0.767 27 A CB -0.723 18.388 19.000 0.184 0.000 0.942 27 A HN 1.026 nan 8.150 nan 0.000 0.514 28 H N 0.023 119.180 119.070 0.145 0.000 3.014 28 H HA 0.694 5.252 4.556 0.004 0.000 0.337 28 H C -1.161 174.235 175.328 0.115 0.000 1.320 28 H CA -0.176 55.965 56.048 0.156 0.000 1.128 28 H CB 0.909 30.734 29.762 0.106 0.000 1.862 28 H HN 0.589 nan 8.280 nan 0.000 0.536 29 S N -0.082 115.737 115.700 0.198 0.000 2.509 29 S HA 0.169 4.641 4.470 0.004 0.000 0.297 29 S C 0.809 175.551 174.600 0.236 0.000 1.118 29 S CA -0.477 57.775 58.200 0.087 0.000 1.074 29 S CB 1.765 64.994 63.200 0.048 0.000 1.038 29 S HN 0.690 nan 8.310 nan 0.000 0.498 30 Q N 1.891 121.725 119.800 0.057 0.000 2.046 30 Q HA 0.036 4.378 4.340 0.004 0.000 0.200 30 Q C 0.166 176.261 176.000 0.159 0.000 0.975 30 Q CA 1.038 56.884 55.803 0.070 0.000 0.836 30 Q CB -0.046 28.552 28.738 -0.232 0.000 0.896 30 Q HN 0.580 nan 8.270 nan 0.000 0.428 31 V N 1.753 121.665 119.914 -0.004 0.000 2.530 31 V HA 0.241 4.363 4.120 0.004 0.000 0.282 31 V C 0.091 176.040 176.094 -0.242 0.000 1.048 31 V CA -0.587 61.664 62.300 -0.081 0.000 0.997 31 V CB 0.848 32.620 31.823 -0.084 0.000 0.987 31 V HN 0.250 nan 8.190 nan 0.000 0.477 32 A N 5.100 127.618 122.820 -0.502 0.000 2.462 32 A HA 0.349 4.671 4.320 0.004 0.000 0.243 32 A C 0.357 177.771 177.584 -0.284 0.000 1.076 32 A CA -0.289 51.328 52.037 -0.700 0.000 0.773 32 A CB 0.041 18.665 19.000 -0.626 0.000 1.010 32 A HN 0.893 nan 8.150 nan 0.000 0.493 33 E N 1.934 122.010 120.200 -0.207 0.000 2.102 33 E HA 0.512 4.865 4.350 0.004 0.000 0.263 33 E C 0.486 177.040 176.600 -0.076 0.000 0.894 33 E CA -0.091 56.246 56.400 -0.105 0.000 0.746 33 E CB 0.944 30.603 29.700 -0.068 0.000 1.129 33 E HN 1.444 nan 8.360 nan 0.000 0.416 34 G N 2.535 111.297 108.800 -0.063 0.000 2.632 34 G HA2 -0.153 3.809 3.960 0.004 0.000 0.224 34 G HA3 -0.153 3.809 3.960 0.004 0.000 0.224 34 G C 0.260 175.135 174.900 -0.042 0.000 1.341 34 G CA -0.645 44.429 45.100 -0.043 0.000 0.880 34 G HN 0.748 nan 8.290 nan 0.000 0.566 35 G N -0.217 108.569 108.800 -0.023 0.000 2.510 35 G HA2 0.699 4.661 3.960 0.004 0.000 0.280 35 G HA3 0.699 4.661 3.960 0.004 0.000 0.280 35 G C -2.324 172.578 174.900 0.003 0.000 1.386 35 G CA -0.313 44.781 45.100 -0.010 0.000 1.047 35 G HN 0.712 nan 8.290 nan 0.000 0.527 36 P HA 0.135 nan 4.420 nan 0.000 0.264 36 P C -0.553 176.790 177.300 0.071 0.000 1.183 36 P CA 0.638 63.778 63.100 0.066 0.000 0.763 36 P CB 0.437 32.205 31.700 0.114 0.000 0.807 37 K N 1.127 121.577 120.400 0.082 0.000 2.385 37 K HA 0.529 4.851 4.320 0.004 0.000 0.248 37 K C -1.083 175.563 176.600 0.077 0.000 0.955 37 K CA -1.153 55.163 56.287 0.048 0.000 0.816 37 K CB 1.973 34.483 32.500 0.017 0.000 1.250 37 K HN 0.013 nan 8.250 nan 0.000 0.434 38 V N 2.659 122.574 119.914 0.001 0.000 2.334 38 V HA 0.123 4.245 4.120 0.004 0.000 0.267 38 V C -0.285 175.754 176.094 -0.092 0.000 1.040 38 V CA -0.760 61.520 62.300 -0.033 0.000 0.866 38 V CB 0.926 32.681 31.823 -0.112 0.000 1.019 38 V HN 0.432 nan 8.190 nan 0.000 0.468 39 V N 5.208 125.054 119.914 -0.113 0.000 2.406 39 V HA 0.314 4.436 4.120 0.004 0.000 0.272 39 V C 0.298 176.157 176.094 -0.391 0.000 1.043 39 V CA -0.552 61.596 62.300 -0.254 0.000 0.915 39 V CB 1.063 32.769 31.823 -0.195 0.000 0.988 39 V HN 0.862 nan 8.190 nan 0.000 0.466 40 E N 4.542 124.450 120.200 -0.487 0.000 2.156 40 E HA 0.592 4.944 4.350 0.004 0.000 0.279 40 E C -1.319 174.929 176.600 -0.587 0.000 0.965 40 E CA -0.207 55.966 56.400 -0.378 0.000 0.789 40 E CB 1.487 31.056 29.700 -0.218 0.000 1.098 40 E HN 0.556 nan 8.360 nan 0.000 0.397 41 F N 0.616 120.525 119.950 -0.069 0.000 2.563 41 F HA 0.447 4.976 4.527 0.003 0.000 0.316 41 F C 0.213 176.002 175.800 -0.019 0.000 1.076 41 F CA -0.760 57.207 58.000 -0.055 0.000 0.921 41 F CB 2.389 41.357 39.000 -0.053 0.000 1.209 41 F HN 0.153 nan 8.300 nan 0.000 0.462 42 T N 3.533 118.205 114.554 0.197 0.000 2.848 42 T HA 0.647 5.000 4.350 0.004 0.000 0.285 42 T C -0.641 174.141 174.700 0.137 0.000 0.995 42 T CA -0.663 61.516 62.100 0.133 0.000 0.970 42 T CB 1.258 70.174 68.868 0.080 0.000 0.976 42 T HN 0.407 nan 8.240 nan 0.000 0.441 43 M N 2.756 122.434 119.600 0.130 0.000 2.327 43 M HA 0.490 4.972 4.480 0.004 0.000 0.298 43 M C -1.107 175.272 176.300 0.131 0.000 1.065 43 M CA -1.010 54.375 55.300 0.141 0.000 0.916 43 M CB 2.567 35.270 32.600 0.172 0.000 1.630 43 M HN 0.244 nan 8.290 nan 0.000 0.442 44 V N 4.133 124.109 119.914 0.104 0.000 2.394 44 V HA 0.425 4.547 4.120 0.004 0.000 0.282 44 V C -0.070 176.043 176.094 0.032 0.000 1.031 44 V CA -0.612 61.727 62.300 0.064 0.000 0.881 44 V CB 1.547 33.398 31.823 0.046 0.000 0.982 44 V HN 0.678 nan 8.190 nan 0.000 0.451 45 I N 5.019 125.564 120.570 -0.041 0.000 2.416 45 I HA 0.245 4.417 4.170 0.004 0.000 0.288 45 I C 0.300 176.306 176.117 -0.185 0.000 1.051 45 I CA 0.119 61.285 61.300 -0.224 0.000 1.375 45 I CB 0.522 38.249 38.000 -0.455 0.000 1.407 45 I HN 0.537 nan 8.210 nan 0.000 0.516 46 E N 6.868 126.963 120.200 -0.174 0.000 2.129 46 E HA 0.277 4.629 4.350 0.004 0.000 0.268 46 E C -0.799 175.721 176.600 -0.133 0.000 0.900 46 E CA -0.535 55.800 56.400 -0.108 0.000 0.755 46 E CB 1.266 30.936 29.700 -0.049 0.000 1.117 46 E HN 0.499 nan 8.360 nan 0.000 0.410 47 E N 3.259 123.407 120.200 -0.087 0.000 2.217 47 E HA 0.132 4.485 4.350 0.004 0.000 0.279 47 E C -0.076 176.521 176.600 -0.006 0.000 1.068 47 E CA 0.044 56.423 56.400 -0.036 0.000 0.882 47 E CB 0.567 30.290 29.700 0.039 0.000 1.039 47 E HN 0.327 nan 8.360 nan 0.000 0.418 48 K N 1.811 122.199 120.400 -0.022 0.000 2.551 48 K HA 0.410 4.732 4.320 0.004 0.000 0.269 48 K C -1.037 175.506 176.600 -0.095 0.000 0.949 48 K CA -1.084 55.182 56.287 -0.035 0.000 0.849 48 K CB 1.574 34.050 32.500 -0.040 0.000 1.411 48 K HN 0.031 nan 8.250 nan 0.000 0.432 49 K N 2.451 122.759 120.400 -0.153 0.000 2.322 49 K HA 0.303 4.626 4.320 0.004 0.000 0.283 49 K C -0.020 176.471 176.600 -0.182 0.000 1.042 49 K CA -0.333 55.797 56.287 -0.262 0.000 0.958 49 K CB 0.393 32.707 32.500 -0.311 0.000 0.984 49 K HN 0.595 nan 8.250 nan 0.000 0.473 50 I N -0.994 119.452 120.570 -0.207 0.000 2.785 50 I HA 0.477 4.649 4.170 0.004 0.000 0.302 50 I C -0.697 175.286 176.117 -0.224 0.000 1.069 50 I CA -1.330 59.864 61.300 -0.177 0.000 1.045 50 I CB 1.906 39.815 38.000 -0.151 0.000 1.236 50 I HN 0.087 nan 8.210 nan 0.000 0.429 51 V N 5.403 125.208 119.914 -0.182 0.000 2.394 51 V HA 0.284 4.406 4.120 0.004 0.000 0.282 51 V C 0.918 176.883 176.094 -0.214 0.000 1.031 51 V CA -0.339 61.844 62.300 -0.194 0.000 0.881 51 V CB 1.363 33.109 31.823 -0.128 0.000 0.982 51 V HN 0.832 nan 8.190 nan 0.000 0.451 52 I N 0.392 120.778 120.570 -0.305 0.000 4.057 52 I HA 0.440 4.612 4.170 0.004 0.000 0.334 52 I C 0.200 176.202 176.117 -0.191 0.000 1.308 52 I CA -0.040 61.071 61.300 -0.315 0.000 1.125 52 I CB 0.551 38.181 38.000 -0.616 0.000 1.034 52 I HN 0.664 nan 8.210 nan 0.000 0.401 53 D N -0.210 120.102 120.400 -0.147 0.000 2.664 53 D HA 0.102 4.744 4.640 0.004 0.000 0.292 53 D C 0.001 176.281 176.300 -0.033 0.000 1.214 53 D CA -0.240 53.734 54.000 -0.042 0.000 0.932 53 D CB 0.387 41.220 40.800 0.055 0.000 1.420 53 D HN 0.032 nan 8.370 nan 0.000 0.471 54 D N -0.961 119.437 120.400 -0.004 0.000 2.363 54 D HA 0.092 4.734 4.640 0.004 0.000 0.226 54 D C 1.043 177.348 176.300 0.008 0.000 1.020 54 D CA 0.483 54.482 54.000 -0.002 0.000 0.892 54 D CB -0.310 40.493 40.800 0.005 0.000 0.900 54 D HN 0.428 nan 8.370 nan 0.000 0.531 55 A N -0.215 122.618 122.820 0.022 0.000 2.423 55 A HA 0.591 4.913 4.320 0.004 0.000 0.246 55 A C 1.702 179.299 177.584 0.021 0.000 1.278 55 A CA 0.160 52.221 52.037 0.039 0.000 0.903 55 A CB -0.421 18.634 19.000 0.092 0.000 0.997 55 A HN 0.442 nan 8.150 nan 0.000 0.510 56 G N -0.202 108.589 108.800 -0.016 0.000 2.176 56 G HA2 -0.234 3.728 3.960 0.004 0.000 0.252 56 G HA3 -0.234 3.728 3.960 0.004 0.000 0.252 56 G C 0.283 175.143 174.900 -0.067 0.000 1.024 56 G CA 0.410 45.485 45.100 -0.041 0.000 0.755 56 G HN 0.584 nan 8.290 nan 0.000 0.507 57 T N 1.197 115.689 114.554 -0.104 0.000 2.853 57 T HA 0.393 4.746 4.350 0.004 0.000 0.298 57 T C 0.406 174.945 174.700 -0.268 0.000 0.978 57 T CA 0.430 62.414 62.100 -0.194 0.000 1.152 57 T CB 1.142 69.766 68.868 -0.408 0.000 0.914 57 T HN 0.437 nan 8.240 nan 0.000 0.539 58 E N 1.754 121.826 120.200 -0.212 0.000 2.191 58 E HA 0.583 4.935 4.350 0.004 0.000 0.274 58 E C -0.925 175.526 176.600 -0.249 0.000 0.948 58 E CA -0.815 55.448 56.400 -0.227 0.000 0.802 58 E CB 1.995 31.602 29.700 -0.154 0.000 1.137 58 E HN 0.254 nan 8.360 nan 0.000 0.397 59 V N 2.536 122.258 119.914 -0.321 0.000 2.709 59 V HA 0.131 4.253 4.120 0.004 0.000 0.308 59 V C -0.511 175.449 176.094 -0.223 0.000 1.062 59 V CA -0.854 61.283 62.300 -0.271 0.000 0.901 59 V CB 1.894 33.388 31.823 -0.548 0.000 1.003 59 V HN 0.688 nan 8.190 nan 0.000 0.425 60 H N 3.525 122.557 119.070 -0.065 0.000 3.004 60 H HA 0.453 5.011 4.556 0.004 0.000 0.267 60 H C 0.355 175.612 175.328 -0.118 0.000 1.165 60 H CA 0.206 56.219 56.048 -0.058 0.000 1.450 60 H CB 1.085 30.846 29.762 -0.001 0.000 1.488 60 H HN 0.794 nan 8.280 nan 0.000 0.478 61 A N 4.330 127.115 122.820 -0.058 0.000 2.302 61 A HA 0.368 4.690 4.320 0.004 0.000 0.285 61 A C 0.334 177.853 177.584 -0.108 0.000 1.105 61 A CA -0.673 51.327 52.037 -0.062 0.000 0.816 61 A CB 0.913 19.896 19.000 -0.029 0.000 1.067 61 A HN 0.721 nan 8.150 nan 0.000 0.489 62 M N 2.694 122.200 119.600 -0.157 0.000 2.047 62 M HA 0.548 5.030 4.480 0.004 0.000 0.342 62 M C -0.594 175.563 176.300 -0.238 0.000 1.058 62 M CA -0.328 54.825 55.300 -0.245 0.000 0.991 62 M CB 0.689 33.123 32.600 -0.276 0.000 1.474 62 M HN 0.742 nan 8.290 nan 0.000 0.419 63 A N 5.733 128.414 122.820 -0.231 0.000 2.360 63 A HA 0.571 4.893 4.320 0.004 0.000 0.309 63 A C -1.074 176.445 177.584 -0.108 0.000 1.311 63 A CA -0.543 51.432 52.037 -0.105 0.000 0.805 63 A CB 0.087 19.070 19.000 -0.029 0.000 1.144 63 A HN 0.791 nan 8.150 nan 0.000 0.486 64 F N 2.324 122.286 119.950 0.020 0.000 2.571 64 F HA 0.059 4.588 4.527 0.004 0.000 0.390 64 F C 1.453 177.291 175.800 0.063 0.000 1.043 64 F CA 1.553 59.584 58.000 0.052 0.000 1.164 64 F CB 0.026 39.123 39.000 0.162 0.000 1.049 64 F HN 0.838 nan 8.300 nan 0.000 0.552 65 N N 2.193 121.017 118.700 0.208 0.000 2.782 65 N HA -0.212 4.530 4.740 0.004 0.000 0.251 65 N C 0.929 176.504 175.510 0.107 0.000 1.101 65 N CA 1.326 54.467 53.050 0.152 0.000 0.764 65 N CB -1.138 37.457 38.487 0.181 0.000 1.122 65 N HN 1.130 nan 8.380 nan 0.000 0.561 66 G N -2.491 106.351 108.800 0.069 0.000 2.184 66 G HA2 -0.287 3.675 3.960 0.004 0.000 0.264 66 G HA3 -0.287 3.675 3.960 0.004 0.000 0.264 66 G C 0.145 175.077 174.900 0.052 0.000 0.975 66 G CA 1.422 46.547 45.100 0.042 0.000 0.642 66 G HN 1.453 nan 8.290 nan 0.000 0.536 67 T N -2.819 111.786 114.554 0.086 0.000 2.916 67 T HA 0.729 5.081 4.350 0.004 0.000 0.292 67 T C -0.707 174.049 174.700 0.093 0.000 1.055 67 T CA -0.466 61.685 62.100 0.085 0.000 1.009 67 T CB 3.012 71.942 68.868 0.103 0.000 1.118 67 T HN 0.869 nan 8.240 nan 0.000 0.497 68 V N 3.675 123.629 119.914 0.066 0.000 2.409 68 V HA 0.474 4.596 4.120 0.004 0.000 0.290 68 V C -2.148 173.945 176.094 -0.003 0.000 1.017 68 V CA -1.836 60.497 62.300 0.056 0.000 0.841 68 V CB 1.347 33.229 31.823 0.098 0.000 1.003 68 V HN 0.845 nan 8.190 nan 0.000 0.426 69 P HA 0.209 nan 4.420 nan 0.000 0.275 69 P C 0.405 177.772 177.300 0.111 0.000 1.266 69 P CA 0.074 63.172 63.100 -0.004 0.000 0.793 69 P CB 0.900 32.552 31.700 -0.080 0.000 1.074 70 G N 0.500 109.413 108.800 0.187 0.000 2.667 70 G HA2 0.297 4.259 3.960 0.004 0.000 0.250 70 G HA3 0.297 4.259 3.960 0.004 0.000 0.250 70 G C -2.285 172.800 174.900 0.309 0.000 1.212 70 G CA -0.963 44.322 45.100 0.307 0.000 0.874 70 G HN 0.421 nan 8.290 nan 0.000 0.561 71 P HA 0.106 nan 4.420 nan 0.000 0.272 71 P C -0.343 177.086 177.300 0.214 0.000 1.223 71 P CA -0.535 62.729 63.100 0.274 0.000 0.784 71 P CB 1.126 32.956 31.700 0.217 0.000 0.923 72 L N 2.891 124.185 121.223 0.118 0.000 2.360 72 L HA 0.236 4.578 4.340 0.004 0.000 0.276 72 L C 0.254 177.099 176.870 -0.042 0.000 1.121 72 L CA 0.292 55.057 54.840 -0.125 0.000 0.845 72 L CB -0.217 41.666 42.059 -0.293 0.000 1.143 72 L HN 0.300 nan 8.230 nan 0.000 0.452 73 M N 5.037 124.560 119.600 -0.128 0.000 2.300 73 M HA 0.469 4.951 4.480 0.004 0.000 0.348 73 M C -1.017 175.245 176.300 -0.063 0.000 1.151 73 M CA -0.639 54.493 55.300 -0.281 0.000 1.046 73 M CB 1.752 33.824 32.600 -0.880 0.000 1.647 73 M HN 0.284 nan 8.290 nan 0.000 0.451 74 V N 4.394 124.445 119.914 0.229 0.000 2.444 74 V HA 0.701 4.824 4.120 0.004 0.000 0.294 74 V C -0.283 175.934 176.094 0.205 0.000 1.022 74 V CA -0.700 61.617 62.300 0.028 0.000 0.850 74 V CB 1.585 33.182 31.823 -0.376 0.000 0.992 74 V HN 0.764 nan 8.190 nan 0.000 0.426 75 V N 1.931 121.864 119.914 0.032 0.000 3.105 75 V HA 0.744 4.866 4.120 0.004 0.000 0.311 75 V C -1.037 174.943 176.094 -0.190 0.000 1.287 75 V CA -0.883 61.434 62.300 0.027 0.000 1.066 75 V CB 2.310 34.164 31.823 0.051 0.000 1.105 75 V HN 0.818 nan 8.190 nan 0.000 0.462 76 H N -0.248 118.853 119.070 0.053 0.000 2.616 76 H HA 0.551 5.109 4.556 0.004 0.000 0.353 76 H C -0.205 175.130 175.328 0.011 0.000 1.170 76 H CA -0.267 55.808 56.048 0.045 0.000 1.212 76 H CB 1.416 31.201 29.762 0.039 0.000 1.653 76 H HN 0.908 nan 8.280 nan 0.000 0.537 77 Q N 1.581 121.467 119.800 0.144 0.000 2.283 77 Q HA -0.129 4.213 4.340 0.004 0.000 0.301 77 Q C -0.348 175.661 176.000 0.015 0.000 1.063 77 Q CA 0.672 56.516 55.803 0.068 0.000 0.952 77 Q CB 0.135 28.929 28.738 0.092 0.000 1.166 77 Q HN 0.751 nan 8.270 nan 0.000 0.381 78 D N 1.642 121.996 120.400 -0.077 0.000 2.946 78 D HA -0.175 4.467 4.640 0.004 0.000 0.202 78 D C -0.806 175.371 176.300 -0.205 0.000 1.068 78 D CA 1.168 55.069 54.000 -0.165 0.000 1.011 78 D CB -0.616 40.133 40.800 -0.085 0.000 1.105 78 D HN 0.615 nan 8.370 nan 0.000 0.425 79 D N -0.521 119.806 120.400 -0.121 0.000 2.361 79 D HA 0.187 4.830 4.640 0.004 0.000 0.239 79 D C 0.490 176.619 176.300 -0.286 0.000 1.200 79 D CA 0.348 54.305 54.000 -0.072 0.000 0.915 79 D CB 0.247 41.048 40.800 0.003 0.000 1.170 79 D HN 0.060 nan 8.370 nan 0.000 0.444 80 Y N -0.020 120.179 120.300 -0.168 0.000 2.361 80 Y HA 0.393 4.945 4.550 0.004 0.000 0.332 80 Y C 0.295 175.982 175.900 -0.354 0.000 1.101 80 Y CA -0.823 57.109 58.100 -0.281 0.000 1.137 80 Y CB 1.133 39.472 38.460 -0.202 0.000 1.207 80 Y HN 0.124 nan 8.280 nan 0.000 0.463 81 L N 3.299 124.207 121.223 -0.525 0.000 2.272 81 L HA 0.456 4.798 4.340 0.004 0.000 0.289 81 L C -0.587 176.061 176.870 -0.371 0.000 1.032 81 L CA -0.379 54.164 54.840 -0.495 0.000 0.810 81 L CB 0.874 42.413 42.059 -0.867 0.000 1.205 81 L HN 0.731 nan 8.230 nan 0.000 0.422 82 E N 5.226 125.347 120.200 -0.131 0.000 2.149 82 E HA 0.294 4.646 4.350 0.004 0.000 0.255 82 E C -1.583 175.034 176.600 0.028 0.000 0.888 82 E CA -0.795 55.566 56.400 -0.065 0.000 0.742 82 E CB 1.416 31.074 29.700 -0.070 0.000 1.164 82 E HN 0.509 nan 8.360 nan 0.000 0.422 83 L N 4.073 125.337 121.223 0.069 0.000 2.282 83 L HA 0.454 4.796 4.340 0.004 0.000 0.288 83 L C -0.737 176.204 176.870 0.118 0.000 1.033 83 L CA -0.019 54.909 54.840 0.147 0.000 0.807 83 L CB 1.817 44.009 42.059 0.222 0.000 1.209 83 L HN 0.357 nan 8.230 nan 0.000 0.423 84 T N 6.535 121.153 114.554 0.106 0.000 2.733 84 T HA 0.480 4.832 4.350 0.004 0.000 0.294 84 T C -0.663 174.101 174.700 0.107 0.000 0.956 84 T CA -0.045 62.109 62.100 0.089 0.000 0.987 84 T CB 0.522 69.427 68.868 0.062 0.000 0.920 84 T HN 0.475 nan 8.240 nan 0.000 0.470 85 L N 5.840 127.130 121.223 0.111 0.000 2.333 85 L HA 0.675 5.017 4.340 0.004 0.000 0.280 85 L C -1.180 175.753 176.870 0.105 0.000 1.004 85 L CA -0.509 54.407 54.840 0.128 0.000 0.820 85 L CB 0.828 42.981 42.059 0.157 0.000 1.247 85 L HN 0.597 nan 8.230 nan 0.000 0.416 86 I N 4.511 125.138 120.570 0.095 0.000 2.465 86 I HA 0.414 4.586 4.170 0.004 0.000 0.291 86 I C -0.611 175.543 176.117 0.062 0.000 1.014 86 I CA -0.605 60.738 61.300 0.072 0.000 1.093 86 I CB 1.850 39.886 38.000 0.060 0.000 1.267 86 I HN 0.552 nan 8.210 nan 0.000 0.431 87 N N 8.033 126.774 118.700 0.068 0.000 2.564 87 N HA 0.436 5.178 4.740 0.004 0.000 0.248 87 N C -2.793 172.756 175.510 0.066 0.000 0.986 87 N CA -2.221 50.876 53.050 0.077 0.000 0.921 87 N CB 1.385 39.953 38.487 0.135 0.000 1.136 87 N HN 0.121 nan 8.380 nan 0.000 0.509 88 P HA 0.051 nan 4.420 nan 0.000 0.269 88 P C 0.761 178.090 177.300 0.049 0.000 1.209 88 P CA -0.013 63.112 63.100 0.042 0.000 0.776 88 P CB 0.576 32.294 31.700 0.031 0.000 0.876 89 E N 1.354 121.578 120.200 0.041 0.000 2.267 89 E HA -0.205 4.148 4.350 0.004 0.000 0.197 89 E C 0.784 177.408 176.600 0.040 0.000 0.998 89 E CA 1.861 58.284 56.400 0.039 0.000 0.830 89 E CB -0.879 28.840 29.700 0.031 0.000 0.751 89 E HN 0.506 nan 8.360 nan 0.000 0.491 90 T N -1.353 113.224 114.554 0.039 0.000 3.035 90 T HA -0.020 4.332 4.350 0.004 0.000 0.268 90 T C 0.881 175.611 174.700 0.050 0.000 1.109 90 T CA 0.092 62.216 62.100 0.039 0.000 1.119 90 T CB -0.245 68.643 68.868 0.033 0.000 0.900 90 T HN -0.041 nan 8.240 nan 0.000 0.503 91 N N 2.162 120.899 118.700 0.062 0.000 2.399 91 N HA 0.220 4.963 4.740 0.004 0.000 0.250 91 N C 1.463 177.023 175.510 0.083 0.000 1.272 91 N CA 0.646 53.750 53.050 0.089 0.000 0.928 91 N CB 1.313 39.881 38.487 0.135 0.000 1.158 91 N HN 0.500 nan 8.380 nan 0.000 0.463 92 T N -2.599 112.010 114.554 0.091 0.000 2.990 92 T HA 0.319 4.671 4.350 0.004 0.000 0.249 92 T C 0.690 175.418 174.700 0.047 0.000 1.039 92 T CA 0.152 62.290 62.100 0.063 0.000 1.036 92 T CB 0.035 68.939 68.868 0.059 0.000 0.994 92 T HN 0.214 nan 8.240 nan 0.000 0.489 93 L N 1.578 122.824 121.223 0.038 0.000 2.333 93 L HA 0.596 4.938 4.340 0.004 0.000 0.269 93 L C 0.203 176.939 176.870 -0.222 0.000 1.010 93 L CA -1.384 53.410 54.840 -0.077 0.000 0.818 93 L CB 1.898 43.891 42.059 -0.110 0.000 1.306 93 L HN 0.139 nan 8.230 nan 0.000 0.430 94 M N 2.244 121.726 119.600 -0.198 0.000 2.238 94 M HA 0.243 4.725 4.480 0.004 0.000 0.347 94 M C -0.987 175.053 176.300 -0.433 0.000 1.173 94 M CA 0.510 55.697 55.300 -0.187 0.000 1.147 94 M CB 0.135 32.683 32.600 -0.087 0.000 1.547 94 M HN 0.551 nan 8.290 nan 0.000 0.455 95 H N 2.869 121.954 119.070 0.026 0.000 2.946 95 H HA 0.586 5.144 4.556 0.004 0.000 0.365 95 H C -0.919 174.419 175.328 0.017 0.000 1.197 95 H CA -0.751 55.297 56.048 -0.001 0.000 1.131 95 H CB 1.862 31.622 29.762 -0.003 0.000 1.849 95 H HN 0.779 nan 8.280 nan 0.000 0.555 96 N N 0.450 119.252 118.700 0.169 0.000 3.344 96 N HA 0.389 5.131 4.740 0.004 0.000 0.296 96 N C -1.452 174.175 175.510 0.196 0.000 1.571 96 N CA -0.727 52.410 53.050 0.144 0.000 0.844 96 N CB 1.905 40.434 38.487 0.070 0.000 1.718 96 N HN 0.631 nan 8.380 nan 0.000 0.589 97 I N -0.404 120.224 120.570 0.097 0.000 2.607 97 I HA 0.313 4.485 4.170 0.004 0.000 0.290 97 I C -1.773 174.252 176.117 -0.152 0.000 1.129 97 I CA -0.521 60.757 61.300 -0.036 0.000 1.042 97 I CB 1.801 39.680 38.000 -0.202 0.000 1.242 97 I HN 0.584 nan 8.210 nan 0.000 0.421 98 D N 7.421 127.640 120.400 -0.301 0.000 2.392 98 D HA 0.290 4.933 4.640 0.004 0.000 0.228 98 D C -1.365 174.719 176.300 -0.359 0.000 1.074 98 D CA -0.042 53.778 54.000 -0.300 0.000 0.838 98 D CB 0.643 41.208 40.800 -0.392 0.000 1.067 98 D HN 0.202 nan 8.370 nan 0.000 0.511 99 F N 3.273 123.079 119.950 -0.240 0.000 2.375 99 F HA 0.217 4.746 4.527 0.004 0.000 0.362 99 F C 1.923 177.618 175.800 -0.175 0.000 1.129 99 F CA -0.440 57.397 58.000 -0.272 0.000 1.154 99 F CB 0.845 39.470 39.000 -0.626 0.000 1.205 99 F HN 0.520 nan 8.300 nan 0.000 0.513 100 H N 2.046 121.117 119.070 0.002 0.000 2.489 100 H HA -0.167 4.391 4.556 0.004 0.000 0.295 100 H C 1.970 177.245 175.328 -0.089 0.000 1.082 100 H CA 0.626 56.707 56.048 0.055 0.000 1.295 100 H CB 0.408 30.310 29.762 0.233 0.000 1.380 100 H HN 0.751 nan 8.280 nan 0.000 0.548 101 A N 1.017 123.669 122.820 -0.280 0.000 2.119 101 A HA 0.231 4.554 4.320 0.004 0.000 0.217 101 A C 1.415 178.625 177.584 -0.622 0.000 1.153 101 A CA 0.624 52.051 52.037 -1.016 0.000 0.692 101 A CB -0.048 18.445 19.000 -0.845 0.000 0.799 101 A HN 0.329 nan 8.150 nan 0.000 0.458 102 A N -0.910 121.512 122.820 -0.662 0.000 2.269 102 A HA 0.633 4.955 4.320 0.004 0.000 0.319 102 A C -0.066 177.342 177.584 -0.294 0.000 1.110 102 A CA -0.218 51.391 52.037 -0.712 0.000 0.847 102 A CB 0.535 18.753 19.000 -1.304 0.000 1.161 102 A HN 0.162 nan 8.150 nan 0.000 0.497 103 T N 0.531 114.985 114.554 -0.167 0.000 2.815 103 T HA 0.689 5.041 4.350 0.004 0.000 0.289 103 T C 0.018 174.689 174.700 -0.049 0.000 1.000 103 T CA 0.450 62.502 62.100 -0.080 0.000 0.958 103 T CB 0.943 69.788 68.868 -0.038 0.000 0.944 103 T HN 2.163 nan 8.240 nan 0.000 0.442 104 G N 1.754 110.529 108.800 -0.042 0.000 2.484 104 G HA2 0.437 4.399 3.960 0.004 0.000 0.685 104 G HA3 0.437 4.399 3.960 0.004 0.000 0.685 104 G C 0.131 175.021 174.900 -0.017 0.000 1.294 104 G CA -0.298 44.791 45.100 -0.018 0.000 0.879 104 G HN 1.708 nan 8.290 nan 0.000 0.646 105 A N -0.287 122.532 122.820 -0.002 0.000 2.596 105 A HA 0.093 4.415 4.320 0.004 0.000 0.300 105 A C 1.444 179.028 177.584 0.001 0.000 1.495 105 A CA 1.720 53.760 52.037 0.005 0.000 0.769 105 A CB -1.870 17.139 19.000 0.015 0.000 1.047 105 A HN 2.535 nan 8.150 nan 0.000 0.436 106 L N -3.750 117.471 121.223 -0.004 0.000 3.597 106 L HA -0.256 4.087 4.340 0.004 0.000 0.440 106 L C 1.563 178.424 176.870 -0.016 0.000 1.277 106 L CA 0.771 55.610 54.840 -0.001 0.000 0.852 106 L CB -2.025 40.043 42.059 0.015 0.000 1.708 106 L HN 2.336 nan 8.230 nan 0.000 0.885 107 G N -1.757 107.019 108.800 -0.039 0.000 2.162 107 G HA2 0.037 3.999 3.960 0.004 0.000 0.260 107 G HA3 0.037 3.999 3.960 0.004 0.000 0.260 107 G C 1.146 176.013 174.900 -0.054 0.000 0.976 107 G CA 0.676 45.733 45.100 -0.072 0.000 0.655 107 G HN 1.865 nan 8.290 nan 0.000 0.533 108 G N -1.781 107.010 108.800 -0.015 0.000 2.253 108 G HA2 0.128 4.090 3.960 0.004 0.000 0.209 108 G HA3 0.128 4.090 3.960 0.004 0.000 0.209 108 G C 1.955 176.881 174.900 0.043 0.000 0.997 108 G CA 1.057 46.183 45.100 0.043 0.000 0.640 108 G HN 1.826 nan 8.290 nan 0.000 0.496 109 G N 0.922 109.730 108.800 0.014 0.000 2.442 109 G HA2 0.189 4.152 3.960 0.004 0.000 0.219 109 G HA3 0.189 4.152 3.960 0.004 0.000 0.219 109 G C 1.734 176.651 174.900 0.028 0.000 1.141 109 G CA 1.875 46.985 45.100 0.018 0.000 0.763 109 G HN 1.496 nan 8.290 nan 0.000 0.554 110 G N 0.254 109.069 108.800 0.025 0.000 2.534 110 G HA2 0.049 4.011 3.960 0.004 0.000 0.217 110 G HA3 0.049 4.011 3.960 0.004 0.000 0.217 110 G C 1.461 176.380 174.900 0.031 0.000 1.128 110 G CA 0.336 45.451 45.100 0.025 0.000 0.784 110 G HN 0.453 nan 8.290 nan 0.000 0.542 111 L N 0.663 121.910 121.223 0.040 0.000 2.693 111 L HA 0.206 4.549 4.340 0.004 0.000 0.235 111 L C 1.704 178.609 176.870 0.058 0.000 1.127 111 L CA 0.819 55.687 54.840 0.047 0.000 0.914 111 L CB 0.499 42.589 42.059 0.052 0.000 1.193 111 L HN 0.248 nan 8.230 nan 0.000 0.502 112 T N -5.042 109.550 114.554 0.063 0.000 3.231 112 T HA 0.201 4.553 4.350 0.004 0.000 0.292 112 T C 0.323 175.068 174.700 0.075 0.000 1.001 112 T CA -0.429 61.719 62.100 0.079 0.000 0.920 112 T CB -0.050 68.881 68.868 0.104 0.000 1.140 112 T HN 0.080 nan 8.240 nan 0.000 0.525 113 E N 2.693 122.925 120.200 0.053 0.000 2.238 113 E HA 0.303 4.655 4.350 0.004 0.000 0.264 113 E C -0.038 176.590 176.600 0.048 0.000 1.136 113 E CA -0.147 56.279 56.400 0.042 0.000 0.929 113 E CB 0.198 29.910 29.700 0.021 0.000 1.010 113 E HN 0.710 nan 8.360 nan 0.000 0.440 114 I N 0.636 121.244 120.570 0.065 0.000 2.418 114 I HA 0.369 4.542 4.170 0.004 0.000 0.287 114 I C -0.346 175.810 176.117 0.065 0.000 1.008 114 I CA -1.017 60.324 61.300 0.069 0.000 1.104 114 I CB 1.345 39.398 38.000 0.089 0.000 1.264 114 I HN 0.155 nan 8.210 nan 0.000 0.438 115 N N 6.193 124.921 118.700 0.045 0.000 2.399 115 N HA 0.305 5.047 4.740 0.004 0.000 0.250 115 N C -2.572 172.973 175.510 0.059 0.000 1.272 115 N CA -1.093 51.980 53.050 0.038 0.000 0.928 115 N CB 0.243 38.745 38.487 0.025 0.000 1.158 115 N HN 0.445 nan 8.380 nan 0.000 0.463 116 P HA 0.010 nan 4.420 nan 0.000 0.262 116 P C 0.552 177.882 177.300 0.049 0.000 1.182 116 P CA 0.987 64.127 63.100 0.066 0.000 0.761 116 P CB 0.386 32.121 31.700 0.059 0.000 0.795 117 G N 1.525 110.355 108.800 0.049 0.000 2.157 117 G HA2 -0.218 3.745 3.960 0.004 0.000 0.248 117 G HA3 -0.218 3.745 3.960 0.004 0.000 0.248 117 G C -0.041 174.882 174.900 0.040 0.000 0.979 117 G CA -0.263 44.861 45.100 0.040 0.000 0.650 117 G HN 0.542 nan 8.290 nan 0.000 0.529 118 E N -0.166 120.063 120.200 0.048 0.000 2.263 118 E HA 0.651 5.004 4.350 0.004 0.000 0.264 118 E C 0.135 176.768 176.600 0.056 0.000 0.923 118 E CA -0.786 55.642 56.400 0.048 0.000 0.802 118 E CB 1.433 31.162 29.700 0.047 0.000 1.228 118 E HN 0.486 nan 8.360 nan 0.000 0.417 119 K N -0.427 120.004 120.400 0.052 0.000 2.433 119 K HA 0.742 5.064 4.320 0.004 0.000 0.252 119 K C -0.971 175.664 176.600 0.058 0.000 1.015 119 K CA -0.760 55.562 56.287 0.059 0.000 0.860 119 K CB 2.360 34.891 32.500 0.052 0.000 1.359 119 K HN 0.381 nan 8.250 nan 0.000 0.452 120 T N 0.205 114.799 114.554 0.067 0.000 2.853 120 T HA 0.532 4.884 4.350 0.004 0.000 0.311 120 T C -1.777 172.966 174.700 0.071 0.000 1.307 120 T CA -0.818 61.321 62.100 0.066 0.000 1.019 120 T CB 0.940 69.853 68.868 0.075 0.000 1.264 120 T HN 0.574 nan 8.240 nan 0.000 0.497 121 I N 3.701 124.308 120.570 0.062 0.000 2.447 121 I HA 0.550 4.722 4.170 0.004 0.000 0.287 121 I C -1.143 175.014 176.117 0.068 0.000 1.023 121 I CA -0.963 60.374 61.300 0.061 0.000 1.083 121 I CB 1.887 39.909 38.000 0.036 0.000 1.245 121 I HN 0.402 nan 8.210 nan 0.000 0.434 122 L N 7.164 128.442 121.223 0.091 0.000 2.341 122 L HA 0.600 4.942 4.340 0.004 0.000 0.278 122 L C -0.581 176.339 176.870 0.082 0.000 1.005 122 L CA -0.196 54.709 54.840 0.108 0.000 0.818 122 L CB 1.542 43.705 42.059 0.174 0.000 1.259 122 L HN 0.594 nan 8.230 nan 0.000 0.418 123 R N 4.661 125.205 120.500 0.074 0.000 2.494 123 R HA 0.663 5.006 4.340 0.004 0.000 0.305 123 R C -1.733 174.648 176.300 0.135 0.000 0.959 123 R CA -0.564 55.559 56.100 0.039 0.000 0.864 123 R CB 1.175 31.482 30.300 0.011 0.000 1.159 123 R HN 0.677 nan 8.270 nan 0.000 0.446 124 F N 0.705 120.622 119.950 -0.054 0.000 2.599 124 F HA 0.510 5.039 4.527 0.004 0.000 0.311 124 F C -1.231 174.515 175.800 -0.090 0.000 1.076 124 F CA -1.250 56.708 58.000 -0.070 0.000 0.937 124 F CB 1.321 40.217 39.000 -0.173 0.000 1.282 124 F HN 0.278 nan 8.300 nan 0.000 0.460 125 K N 2.201 122.577 120.400 -0.039 0.000 2.258 125 K HA 0.682 5.004 4.320 0.004 0.000 0.284 125 K C -0.508 175.963 176.600 -0.215 0.000 1.051 125 K CA -0.603 55.418 56.287 -0.445 0.000 0.923 125 K CB 1.269 33.468 32.500 -0.501 0.000 1.046 125 K HN 0.937 nan 8.250 nan 0.000 0.474 126 A N 3.949 126.560 122.820 -0.348 0.000 2.922 126 A HA 0.081 4.403 4.320 0.004 0.000 0.298 126 A C 1.024 178.533 177.584 -0.125 0.000 1.588 126 A CA -0.342 51.596 52.037 -0.165 0.000 1.288 126 A CB -0.590 18.285 19.000 -0.207 0.000 1.130 126 A HN 0.931 nan 8.150 nan 0.000 0.557 127 T N -1.162 113.339 114.554 -0.088 0.000 3.023 127 T HA 0.090 4.442 4.350 0.004 0.000 0.266 127 T C 0.614 175.316 174.700 0.004 0.000 1.093 127 T CA 0.853 62.918 62.100 -0.057 0.000 1.129 127 T CB -0.206 68.636 68.868 -0.043 0.000 0.899 127 T HN 0.519 nan 8.240 nan 0.000 0.491 128 K N 2.395 122.812 120.400 0.029 0.000 2.397 128 K HA 0.484 4.806 4.320 0.004 0.000 0.253 128 K C -3.110 173.644 176.600 0.257 0.000 0.932 128 K CA -2.514 53.860 56.287 0.145 0.000 0.795 128 K CB 2.263 34.892 32.500 0.214 0.000 1.159 128 K HN 0.032 nan 8.250 nan 0.000 0.424 129 P HA 0.285 nan 4.420 nan 0.000 0.281 129 P C -0.264 177.057 177.300 0.036 0.000 1.252 129 P CA -0.020 63.230 63.100 0.250 0.000 0.778 129 P CB 1.458 33.326 31.700 0.281 0.000 0.895 130 G N 1.189 109.873 108.800 -0.194 0.000 2.341 130 G HA2 0.340 4.302 3.960 0.004 0.000 0.293 130 G HA3 0.340 4.302 3.960 0.004 0.000 0.293 130 G C -1.137 173.343 174.900 -0.700 0.000 1.298 130 G CA -0.396 43.987 45.100 -1.195 0.000 0.868 130 G HN 0.486 nan 8.290 nan 0.000 0.540 131 V N -1.956 117.457 119.914 -0.834 0.000 2.481 131 V HA 0.916 5.038 4.120 0.004 0.000 0.286 131 V C -0.576 175.250 176.094 -0.448 0.000 1.042 131 V CA -0.862 61.225 62.300 -0.355 0.000 0.928 131 V CB 0.793 32.478 31.823 -0.230 0.000 0.986 131 V HN 0.747 nan 8.190 nan 0.000 0.462 132 F N 1.719 121.614 119.950 -0.091 0.000 2.581 132 F HA 0.602 5.131 4.527 0.004 0.000 0.311 132 F C 0.077 175.842 175.800 -0.058 0.000 1.113 132 F CA -1.073 56.919 58.000 -0.013 0.000 0.935 132 F CB 2.199 41.237 39.000 0.063 0.000 1.232 132 F HN 0.422 nan 8.300 nan 0.000 0.445 133 V N 2.936 122.884 119.914 0.057 0.000 2.872 133 V HA -0.001 4.121 4.120 0.004 0.000 0.307 133 V C -0.599 175.355 176.094 -0.234 0.000 1.072 133 V CA 0.065 62.244 62.300 -0.202 0.000 1.148 133 V CB 0.255 31.867 31.823 -0.351 0.000 0.954 133 V HN 0.639 nan 8.190 nan 0.000 0.490 134 Y N 2.908 123.023 120.300 -0.308 0.000 2.524 134 Y HA 0.869 5.421 4.550 0.004 0.000 0.344 134 Y C -0.492 175.202 175.900 -0.344 0.000 1.012 134 Y CA -1.450 56.349 58.100 -0.502 0.000 1.068 134 Y CB 1.451 39.406 38.460 -0.841 0.000 1.249 134 Y HN 0.852 nan 8.280 nan 0.000 0.468 135 H N -0.166 118.831 119.070 -0.121 0.000 3.037 135 H HA 0.513 5.071 4.556 0.004 0.000 0.355 135 H C -1.396 174.054 175.328 0.203 0.000 1.263 135 H CA -1.502 54.579 56.048 0.054 0.000 1.129 135 H CB 0.785 30.551 29.762 0.007 0.000 1.861 135 H HN 1.116 nan 8.280 nan 0.000 0.546 136 C N 1.522 121.150 119.300 0.547 0.000 2.689 136 C HA 0.702 5.164 4.460 0.004 0.000 0.409 136 C C 0.839 176.040 174.990 0.351 0.000 1.293 136 C CA 0.791 60.057 59.018 0.414 0.000 2.136 136 C CB -0.948 27.013 27.740 0.369 0.000 2.719 136 C HN 0.972 nan 8.230 nan 0.000 0.644 137 A N 5.743 128.663 122.820 0.166 0.000 3.464 137 A HA 0.462 4.784 4.320 0.004 0.000 0.243 137 A C -2.894 174.700 177.584 0.017 0.000 1.100 137 A CA -0.584 51.540 52.037 0.145 0.000 0.957 137 A CB 0.079 19.186 19.000 0.178 0.000 1.340 137 A HN 0.694 nan 8.150 nan 0.000 0.645 138 P HA 0.343 nan 4.420 nan 0.000 0.271 138 P C -2.674 174.607 177.300 -0.031 0.000 1.226 138 P CA -0.952 62.069 63.100 -0.131 0.000 0.765 138 P CB 0.143 31.647 31.700 -0.326 0.000 0.835 139 P HA -0.034 nan 4.420 nan 0.000 0.260 139 P C 1.160 178.477 177.300 0.029 0.000 1.172 139 P CA 1.667 64.780 63.100 0.022 0.000 0.760 139 P CB -0.023 31.685 31.700 0.013 0.000 0.773 140 G N 2.983 111.814 108.800 0.052 0.000 2.225 140 G HA2 -0.314 3.648 3.960 0.004 0.000 0.254 140 G HA3 -0.314 3.648 3.960 0.004 0.000 0.254 140 G C 0.487 175.459 174.900 0.120 0.000 0.988 140 G CA 0.304 45.442 45.100 0.063 0.000 0.625 140 G HN 0.525 nan 8.290 nan 0.000 0.527 141 M N 0.643 120.341 119.600 0.164 0.000 2.848 141 M HA 0.301 4.783 4.480 0.004 0.000 0.420 141 M C 1.712 178.235 176.300 0.372 0.000 1.304 141 M CA -0.192 55.316 55.300 0.347 0.000 0.844 141 M CB 1.241 34.115 32.600 0.458 0.000 1.451 141 M HN 0.036 nan 8.290 nan 0.000 0.511 142 V N 1.767 121.814 119.914 0.222 0.000 2.220 142 V HA -0.162 3.961 4.120 0.004 0.000 0.246 142 V C -0.476 175.749 176.094 0.218 0.000 1.049 142 V CA 2.088 64.505 62.300 0.196 0.000 1.003 142 V CB -1.675 30.239 31.823 0.152 0.000 0.634 142 V HN 0.338 nan 8.190 nan 0.000 0.444 143 P HA -0.212 nan 4.420 nan 0.000 0.216 143 P C 1.475 178.891 177.300 0.194 0.000 1.150 143 P CA 1.844 65.011 63.100 0.112 0.000 0.837 143 P CB -0.218 31.507 31.700 0.042 0.000 0.786 144 W N 1.205 122.553 121.300 0.081 0.000 2.338 144 W HA -0.181 4.482 4.660 0.004 0.000 0.304 144 W C 2.507 179.096 176.519 0.118 0.000 1.212 144 W CA 1.695 59.081 57.345 0.069 0.000 1.264 144 W CB -1.263 28.274 29.460 0.129 0.000 1.142 144 W HN 0.083 nan 8.180 nan 0.000 0.512 145 H N -1.228 117.877 119.070 0.057 0.000 2.357 145 H HA -0.141 4.417 4.556 0.004 0.000 0.301 145 H C 2.166 177.466 175.328 -0.047 0.000 1.082 145 H CA 2.118 58.107 56.048 -0.098 0.000 1.342 145 H CB -0.497 29.295 29.762 0.050 0.000 1.389 145 H HN 0.042 nan 8.280 nan 0.000 0.511 146 V N 1.256 121.253 119.914 0.139 0.000 2.307 146 V HA -0.192 3.931 4.120 0.004 0.000 0.245 146 V C 2.761 178.852 176.094 -0.005 0.000 1.045 146 V CA 1.654 63.987 62.300 0.056 0.000 1.024 146 V CB -0.589 31.212 31.823 -0.037 0.000 0.651 146 V HN 0.379 nan 8.190 nan 0.000 0.449 147 V N -2.370 117.555 119.914 0.017 0.000 3.510 147 V HA 0.046 4.168 4.120 0.004 0.000 0.270 147 V C 1.650 177.787 176.094 0.072 0.000 1.201 147 V CA 1.514 63.844 62.300 0.049 0.000 1.166 147 V CB -0.386 31.565 31.823 0.213 0.000 0.825 147 V HN 0.435 nan 8.190 nan 0.000 0.484 148 S N 0.819 116.505 115.700 -0.023 0.000 2.634 148 S HA 0.476 4.949 4.470 0.004 0.000 0.221 148 S C 1.607 176.249 174.600 0.071 0.000 0.952 148 S CA 0.657 58.855 58.200 -0.003 0.000 0.930 148 S CB 0.197 63.176 63.200 -0.369 0.000 0.780 148 S HN 1.314 nan 8.310 nan 0.000 0.498 149 G N 1.164 109.969 108.800 0.008 0.000 2.176 149 G HA2 -0.189 3.773 3.960 0.004 0.000 0.232 149 G HA3 -0.189 3.773 3.960 0.004 0.000 0.232 149 G C 0.435 175.356 174.900 0.036 0.000 0.986 149 G CA -0.351 44.752 45.100 0.004 0.000 0.643 149 G HN 0.703 nan 8.290 nan 0.000 0.522 150 G N 0.677 109.501 108.800 0.040 0.000 3.102 150 G HA2 0.529 4.491 3.960 0.004 0.000 0.264 150 G HA3 0.529 4.491 3.960 0.004 0.000 0.264 150 G C 0.091 175.244 174.900 0.422 0.000 0.788 150 G CA 0.527 45.708 45.100 0.135 0.000 2.029 150 G HN 1.441 nan 8.290 nan 0.000 0.608 151 N N -0.612 118.273 118.700 0.308 0.000 2.710 151 N HA 0.741 5.483 4.740 0.004 0.000 0.257 151 N C -0.058 175.299 175.510 -0.255 0.000 1.327 151 N CA -0.407 52.666 53.050 0.038 0.000 0.861 151 N CB 1.285 39.764 38.487 -0.013 0.000 1.532 151 N HN 0.225 nan 8.380 nan 0.000 0.499 152 G N -0.692 107.553 108.800 -0.925 0.000 2.772 152 G HA2 0.893 4.855 3.960 0.004 0.000 0.284 152 G HA3 0.893 4.855 3.960 0.004 0.000 0.284 152 G C -1.750 172.569 174.900 -0.969 0.000 1.217 152 G CA -0.317 44.235 45.100 -0.913 0.000 0.831 152 G HN 1.061 nan 8.290 nan 0.000 0.523 153 A N -0.989 121.361 122.820 -0.782 0.000 2.609 153 A HA 0.799 5.121 4.320 0.004 0.000 0.291 153 A C -1.059 176.464 177.584 -0.101 0.000 1.096 153 A CA -0.173 51.611 52.037 -0.421 0.000 0.684 153 A CB 1.235 19.938 19.000 -0.494 0.000 1.282 153 A HN 1.893 nan 8.150 nan 0.000 0.412 154 I N -1.580 119.026 120.570 0.059 0.000 2.846 154 I HA 0.863 5.035 4.170 0.004 0.000 0.307 154 I C -0.657 175.475 176.117 0.025 0.000 1.053 154 I CA -1.127 60.210 61.300 0.062 0.000 1.050 154 I CB 2.171 40.286 38.000 0.192 0.000 1.239 154 I HN 0.775 nan 8.210 nan 0.000 0.439 155 M N 4.994 124.581 119.600 -0.021 0.000 2.253 155 M HA 0.548 5.030 4.480 0.004 0.000 0.314 155 M C -1.841 174.487 176.300 0.046 0.000 1.019 155 M CA -0.712 54.595 55.300 0.012 0.000 0.932 155 M CB 1.790 34.355 32.600 -0.057 0.000 1.606 155 M HN 0.546 nan 8.290 nan 0.000 0.430 156 V N 6.798 126.799 119.914 0.145 0.000 2.277 156 V HA 0.333 4.455 4.120 0.004 0.000 0.269 156 V C -0.053 176.160 176.094 0.198 0.000 1.036 156 V CA -0.578 61.795 62.300 0.122 0.000 0.821 156 V CB 0.660 32.581 31.823 0.163 0.000 1.052 156 V HN 0.825 nan 8.190 nan 0.000 0.462 157 L N 7.048 128.287 121.223 0.026 0.000 2.417 157 L HA 0.354 4.697 4.340 0.004 0.000 0.268 157 L C -2.048 174.910 176.870 0.148 0.000 1.158 157 L CA -1.591 53.277 54.840 0.046 0.000 0.819 157 L CB 1.028 42.976 42.059 -0.185 0.000 1.112 157 L HN 0.363 nan 8.230 nan 0.000 0.458 158 P HA 0.052 nan 4.420 nan 0.000 0.267 158 P C 0.040 177.465 177.300 0.208 0.000 1.200 158 P CA -0.085 63.104 63.100 0.149 0.000 0.772 158 P CB 0.460 32.213 31.700 0.087 0.000 0.855 159 R N 2.430 123.029 120.500 0.165 0.000 2.127 159 R HA -0.157 4.186 4.340 0.004 0.000 0.238 159 R C 1.441 177.758 176.300 0.029 0.000 1.134 159 R CA 1.314 57.464 56.100 0.084 0.000 0.975 159 R CB -0.269 30.047 30.300 0.027 0.000 0.865 159 R HN 0.642 nan 8.270 nan 0.000 0.447 160 E N 0.833 121.077 120.200 0.074 0.000 2.437 160 E HA 0.097 4.449 4.350 0.004 0.000 0.189 160 E C 0.623 177.245 176.600 0.037 0.000 1.054 160 E CA 0.586 57.040 56.400 0.091 0.000 0.874 160 E CB 0.037 29.845 29.700 0.180 0.000 1.011 160 E HN 0.280 nan 8.360 nan 0.000 0.474 161 G N 1.159 109.953 108.800 -0.010 0.000 2.741 161 G HA2 -0.262 3.700 3.960 0.004 0.000 0.222 161 G HA3 -0.262 3.700 3.960 0.004 0.000 0.222 161 G C -0.385 174.320 174.900 -0.325 0.000 1.364 161 G CA -0.191 44.817 45.100 -0.153 0.000 0.866 161 G HN 0.248 nan 8.290 nan 0.000 0.555 162 L N 0.392 121.345 121.223 -0.451 0.000 2.436 162 L HA 0.627 4.969 4.340 0.004 0.000 0.265 162 L C 0.694 177.184 176.870 -0.633 0.000 1.168 162 L CA -0.379 54.145 54.840 -0.525 0.000 0.815 162 L CB 0.902 42.656 42.059 -0.508 0.000 1.109 162 L HN 0.691 nan 8.230 nan 0.000 0.462 163 H N -1.248 117.744 119.070 -0.129 0.000 2.928 163 H HA 0.273 4.832 4.556 0.004 0.000 0.371 163 H C -0.828 174.452 175.328 -0.079 0.000 1.186 163 H CA -0.958 55.024 56.048 -0.111 0.000 1.134 163 H CB 1.500 31.223 29.762 -0.064 0.000 1.824 163 H HN 0.656 nan 8.280 nan 0.000 0.554 164 D N 0.202 120.549 120.400 -0.088 0.000 2.376 164 D HA 0.079 4.721 4.640 0.004 0.000 0.268 164 D C 1.630 177.944 176.300 0.024 0.000 1.252 164 D CA -0.114 53.795 54.000 -0.151 0.000 1.041 164 D CB -0.109 40.543 40.800 -0.246 0.000 1.109 164 D HN 0.634 nan 8.370 nan 0.000 0.552 165 G N -1.073 107.749 108.800 0.036 0.000 2.422 165 G HA2 -0.238 3.725 3.960 0.004 0.000 0.218 165 G HA3 -0.238 3.725 3.960 0.004 0.000 0.218 165 G C 1.205 176.120 174.900 0.026 0.000 1.140 165 G CA 0.481 45.606 45.100 0.041 0.000 0.775 165 G HN 0.423 nan 8.290 nan 0.000 0.545 166 K N -0.185 120.225 120.400 0.018 0.000 2.417 166 K HA 0.350 4.672 4.320 0.004 0.000 0.196 166 K C 1.473 178.065 176.600 -0.013 0.000 1.023 166 K CA 0.495 56.784 56.287 0.003 0.000 1.122 166 K CB 0.378 32.881 32.500 0.005 0.000 0.850 166 K HN 0.247 nan 8.250 nan 0.000 0.521 167 G N 1.550 110.343 108.800 -0.010 0.000 2.148 167 G HA2 -0.328 3.634 3.960 0.004 0.000 0.254 167 G HA3 -0.328 3.634 3.960 0.004 0.000 0.254 167 G C -0.419 174.495 174.900 0.023 0.000 0.981 167 G CA 0.036 45.094 45.100 -0.070 0.000 0.670 167 G HN 0.287 nan 8.290 nan 0.000 0.528 168 K N 0.643 121.075 120.400 0.053 0.000 2.350 168 K HA 0.559 4.882 4.320 0.004 0.000 0.279 168 K C 0.792 177.443 176.600 0.085 0.000 1.027 168 K CA 0.142 56.464 56.287 0.058 0.000 0.969 168 K CB 1.155 33.646 32.500 -0.015 0.000 0.954 168 K HN 0.608 nan 8.250 nan 0.000 0.474 169 A N 4.164 127.020 122.820 0.060 0.000 2.520 169 A HA 0.153 4.475 4.320 0.004 0.000 0.245 169 A C -0.061 177.345 177.584 -0.296 0.000 1.072 169 A CA -0.166 51.744 52.037 -0.211 0.000 0.761 169 A CB -0.178 18.723 19.000 -0.165 0.000 1.004 169 A HN 0.665 nan 8.150 nan 0.000 0.499 170 L N 3.146 124.105 121.223 -0.440 0.000 2.294 170 L HA 0.391 4.734 4.340 0.004 0.000 0.283 170 L C -0.205 176.508 176.870 -0.261 0.000 1.015 170 L CA -0.173 54.354 54.840 -0.520 0.000 0.831 170 L CB 1.735 43.229 42.059 -0.941 0.000 1.217 170 L HN 0.681 nan 8.230 nan 0.000 0.420 171 T N 1.916 116.445 114.554 -0.041 0.000 2.791 171 T HA 0.410 4.763 4.350 0.004 0.000 0.288 171 T C -0.529 174.310 174.700 0.232 0.000 0.999 171 T CA -0.477 61.611 62.100 -0.020 0.000 0.952 171 T CB 0.477 69.285 68.868 -0.101 0.000 0.938 171 T HN 0.289 nan 8.240 nan 0.000 0.444 172 Y N 0.827 121.285 120.300 0.262 0.000 2.304 172 Y HA 0.466 5.018 4.550 0.004 0.000 0.327 172 Y C 0.770 176.677 175.900 0.012 0.000 1.209 172 Y CA -1.095 57.060 58.100 0.092 0.000 1.299 172 Y CB 0.489 38.957 38.460 0.013 0.000 1.249 172 Y HN 0.424 nan 8.280 nan 0.000 0.519 173 D N 1.358 121.851 120.400 0.155 0.000 2.213 173 D HA -0.027 4.615 4.640 0.004 0.000 0.205 173 D C 0.136 176.514 176.300 0.130 0.000 0.961 173 D CA 1.165 55.220 54.000 0.092 0.000 0.853 173 D CB 0.284 41.117 40.800 0.056 0.000 0.967 173 D HN 0.755 nan 8.370 nan 0.000 0.496 174 K N -0.321 120.174 120.400 0.158 0.000 2.555 174 K HA 0.569 4.891 4.320 0.004 0.000 0.279 174 K C -1.410 175.127 176.600 -0.105 0.000 0.986 174 K CA -0.829 55.488 56.287 0.049 0.000 0.880 174 K CB 2.406 34.850 32.500 -0.094 0.000 1.474 174 K HN -0.083 nan 8.250 nan 0.000 0.433 175 I N 1.298 121.704 120.570 -0.272 0.000 2.582 175 I HA 0.464 4.637 4.170 0.004 0.000 0.292 175 I C -1.853 174.013 176.117 -0.419 0.000 1.066 175 I CA -0.890 60.178 61.300 -0.387 0.000 1.053 175 I CB 1.540 39.263 38.000 -0.462 0.000 1.241 175 I HN 0.682 nan 8.210 nan 0.000 0.421 176 Y N 6.103 126.348 120.300 -0.092 0.000 2.509 176 Y HA 0.426 4.978 4.550 0.003 0.000 0.341 176 Y C -1.001 174.865 175.900 -0.056 0.000 1.038 176 Y CA -0.499 57.524 58.100 -0.129 0.000 1.089 176 Y CB 1.698 40.039 38.460 -0.197 0.000 1.241 176 Y HN 0.428 nan 8.280 nan 0.000 0.468 177 Y N 2.220 122.501 120.300 -0.032 0.000 2.345 177 Y HA 0.634 5.186 4.550 0.003 0.000 0.331 177 Y C -1.458 174.332 175.900 -0.183 0.000 0.959 177 Y CA -1.867 56.175 58.100 -0.097 0.000 1.204 177 Y CB 0.678 39.091 38.460 -0.078 0.000 1.135 177 Y HN 0.342 nan 8.280 nan 0.000 0.477 178 V N 6.508 126.153 119.914 -0.450 0.000 2.333 178 V HA 0.533 4.655 4.120 0.004 0.000 0.274 178 V C 0.594 176.144 176.094 -0.907 0.000 1.028 178 V CA -0.361 61.484 62.300 -0.758 0.000 0.851 178 V CB 0.949 32.253 31.823 -0.864 0.000 1.000 178 V HN 0.983 nan 8.190 nan 0.000 0.456 179 G N 3.636 111.873 108.800 -0.939 0.000 2.322 179 G HA2 0.534 4.496 3.960 0.004 0.000 0.309 179 G HA3 0.534 4.496 3.960 0.004 0.000 0.309 179 G C -0.529 174.214 174.900 -0.263 0.000 1.121 179 G CA -0.328 44.425 45.100 -0.578 0.000 0.886 179 G HN 0.713 nan 8.290 nan 0.000 0.447 180 E N 1.380 121.522 120.200 -0.097 0.000 2.175 180 E HA 0.430 4.783 4.350 0.004 0.000 0.278 180 E C -0.813 175.763 176.600 -0.040 0.000 0.969 180 E CA -0.711 55.757 56.400 0.114 0.000 0.796 180 E CB 1.303 31.221 29.700 0.364 0.000 1.104 180 E HN 0.327 nan 8.360 nan 0.000 0.395 181 Q N 3.688 123.402 119.800 -0.144 0.000 2.309 181 Q HA 0.185 4.527 4.340 0.004 0.000 0.270 181 Q C -1.715 174.027 176.000 -0.430 0.000 1.023 181 Q CA -0.835 54.742 55.803 -0.376 0.000 0.758 181 Q CB 1.234 29.579 28.738 -0.655 0.000 1.247 181 Q HN 0.552 nan 8.270 nan 0.000 0.455 182 D N 3.485 123.682 120.400 -0.339 0.000 2.317 182 D HA 0.195 4.837 4.640 0.004 0.000 0.252 182 D C -0.787 175.256 176.300 -0.428 0.000 1.174 182 D CA -0.009 53.800 54.000 -0.318 0.000 0.866 182 D CB 0.245 40.962 40.800 -0.137 0.000 1.127 182 D HN 0.211 nan 8.370 nan 0.000 0.467 183 F N 1.244 121.018 119.950 -0.294 0.000 2.492 183 F HA 0.347 4.876 4.527 0.004 0.000 0.327 183 F C -0.333 175.222 175.800 -0.408 0.000 1.079 183 F CA -1.035 56.838 58.000 -0.212 0.000 0.967 183 F CB 1.513 40.406 39.000 -0.179 0.000 1.169 183 F HN 0.197 nan 8.300 nan 0.000 0.472 184 Y N 1.803 122.273 120.300 0.283 0.000 2.787 184 Y HA 0.480 5.032 4.550 0.004 0.000 0.352 184 Y C -0.676 175.342 175.900 0.196 0.000 1.027 184 Y CA -0.909 57.312 58.100 0.201 0.000 1.219 184 Y CB 0.980 39.524 38.460 0.140 0.000 1.110 184 Y HN 0.146 nan 8.280 nan 0.000 0.614 185 V N 4.223 124.310 119.914 0.289 0.000 2.383 185 V HA 0.355 4.478 4.120 0.004 0.000 0.275 185 V C -2.169 174.158 176.094 0.388 0.000 1.036 185 V CA -2.378 60.082 62.300 0.266 0.000 0.889 185 V CB 1.183 33.036 31.823 0.050 0.000 0.985 185 V HN 0.386 nan 8.190 nan 0.000 0.459 186 P HA 0.265 nan 4.420 nan 0.000 0.269 186 P C -0.408 177.059 177.300 0.279 0.000 1.209 186 P CA -0.020 63.259 63.100 0.299 0.000 0.776 186 P CB 0.568 32.467 31.700 0.331 0.000 0.876 187 R N 1.466 122.048 120.500 0.137 0.000 2.778 187 R HA 0.356 4.698 4.340 0.004 0.000 0.277 187 R C 0.016 176.318 176.300 0.003 0.000 0.977 187 R CA -0.850 55.248 56.100 -0.002 0.000 0.950 187 R CB 1.119 31.328 30.300 -0.151 0.000 1.165 187 R HN 0.509 nan 8.270 nan 0.000 0.474 188 D N -0.152 120.229 120.400 -0.031 0.000 2.414 188 D HA -0.063 4.579 4.640 0.004 0.000 0.259 188 D C 0.716 176.995 176.300 -0.035 0.000 1.269 188 D CA -0.431 53.555 54.000 -0.024 0.000 1.028 188 D CB 0.453 41.234 40.800 -0.032 0.000 1.093 188 D HN 0.634 nan 8.370 nan 0.000 0.545 189 E N -0.743 119.442 120.200 -0.025 0.000 2.209 189 E HA -0.240 4.112 4.350 0.004 0.000 0.196 189 E C 0.704 177.282 176.600 -0.036 0.000 0.993 189 E CA 0.988 57.373 56.400 -0.025 0.000 0.819 189 E CB -0.484 29.206 29.700 -0.016 0.000 0.745 189 E HN 0.307 nan 8.360 nan 0.000 0.477 190 N N 0.343 119.016 118.700 -0.045 0.000 2.322 190 N HA 0.067 4.809 4.740 0.004 0.000 0.194 190 N C 0.819 176.282 175.510 -0.077 0.000 1.126 190 N CA 0.831 53.850 53.050 -0.051 0.000 0.845 190 N CB 1.191 39.652 38.487 -0.043 0.000 0.976 190 N HN 0.443 nan 8.380 nan 0.000 0.475 191 G N 0.745 109.484 108.800 -0.102 0.000 2.143 191 G HA2 -0.283 3.679 3.960 0.004 0.000 0.249 191 G HA3 -0.283 3.679 3.960 0.004 0.000 0.249 191 G C 0.039 174.779 174.900 -0.267 0.000 0.981 191 G CA 0.067 45.066 45.100 -0.168 0.000 0.665 191 G HN 0.209 nan 8.290 nan 0.000 0.528 192 K N 0.172 120.456 120.400 -0.194 0.000 2.201 192 K HA 0.574 4.896 4.320 0.004 0.000 0.278 192 K C 0.305 176.800 176.600 -0.176 0.000 1.027 192 K CA -0.664 55.513 56.287 -0.183 0.000 0.909 192 K CB 0.230 32.686 32.500 -0.073 0.000 1.062 192 K HN 0.266 nan 8.250 nan 0.000 0.465 193 Y N 2.136 122.449 120.300 0.020 0.000 2.717 193 Y HA -0.073 4.479 4.550 0.004 0.000 0.330 193 Y C 0.866 176.763 175.900 -0.004 0.000 1.217 193 Y CA 0.382 58.502 58.100 0.034 0.000 1.506 193 Y CB 0.416 38.905 38.460 0.048 0.000 1.268 193 Y HN 0.275 nan 8.280 nan 0.000 0.561 194 K N 3.877 124.367 120.400 0.152 0.000 2.126 194 K HA 0.369 4.692 4.320 0.004 0.000 0.257 194 K C -0.538 175.993 176.600 -0.116 0.000 1.007 194 K CA -0.795 55.460 56.287 -0.053 0.000 0.928 194 K CB 0.871 33.288 32.500 -0.139 0.000 1.013 194 K HN 0.513 nan 8.250 nan 0.000 0.473 195 K N 1.548 121.765 120.400 -0.305 0.000 2.267 195 K HA 0.408 4.731 4.320 0.004 0.000 0.246 195 K C -1.283 175.038 176.600 -0.465 0.000 0.954 195 K CA -0.791 55.374 56.287 -0.204 0.000 0.824 195 K CB 1.369 33.825 32.500 -0.073 0.000 1.167 195 K HN 0.377 nan 8.250 nan 0.000 0.431 196 Y N 0.072 120.475 120.300 0.172 0.000 2.512 196 Y HA 0.148 4.700 4.550 0.004 0.000 0.348 196 Y C 1.048 177.087 175.900 0.232 0.000 0.990 196 Y CA -0.786 57.413 58.100 0.164 0.000 1.033 196 Y CB 1.944 40.479 38.460 0.124 0.000 1.259 196 Y HN 0.647 nan 8.280 nan 0.000 0.461 197 E N 1.603 121.955 120.200 0.253 0.000 2.028 197 E HA 0.057 4.410 4.350 0.004 0.000 0.191 197 E C 0.079 176.763 176.600 0.140 0.000 0.988 197 E CA 1.206 57.714 56.400 0.180 0.000 0.799 197 E CB 0.168 29.931 29.700 0.105 0.000 0.755 197 E HN 0.562 nan 8.360 nan 0.000 0.447 198 A N -0.015 122.780 122.820 -0.041 0.000 2.423 198 A HA 0.413 4.735 4.320 0.004 0.000 0.304 198 A C -2.204 175.088 177.584 -0.487 0.000 1.104 198 A CA -1.450 50.467 52.037 -0.202 0.000 0.757 198 A CB 0.910 19.885 19.000 -0.041 0.000 1.313 198 A HN -0.185 nan 8.150 nan 0.000 0.423 199 P HA -0.115 nan 4.420 nan 0.000 0.215 199 P C 1.650 179.036 177.300 0.144 0.000 1.157 199 P CA 2.214 65.198 63.100 -0.194 0.000 0.868 199 P CB 0.123 31.842 31.700 0.033 0.000 0.788 200 G N -0.124 108.753 108.800 0.128 0.000 2.432 200 G HA2 -0.243 3.720 3.960 0.004 0.000 0.219 200 G HA3 -0.243 3.720 3.960 0.004 0.000 0.219 200 G C 1.146 176.007 174.900 -0.065 0.000 1.135 200 G CA 0.793 45.914 45.100 0.035 0.000 0.767 200 G HN 0.190 nan 8.290 nan 0.000 0.550 201 D N 1.085 121.452 120.400 -0.055 0.000 2.182 201 D HA -0.067 4.576 4.640 0.004 0.000 0.201 201 D C 2.617 178.782 176.300 -0.225 0.000 0.986 201 D CA 1.177 55.161 54.000 -0.028 0.000 0.847 201 D CB -0.211 40.663 40.800 0.125 0.000 0.942 201 D HN 0.380 nan 8.370 nan 0.000 0.467 202 A N -0.373 122.147 122.820 -0.499 0.000 2.169 202 A HA -0.076 4.247 4.320 0.004 0.000 0.212 202 A C 1.879 179.202 177.584 -0.435 0.000 1.153 202 A CA 0.116 51.561 52.037 -0.987 0.000 0.756 202 A CB -0.572 17.902 19.000 -0.876 0.000 0.813 202 A HN 0.223 nan 8.150 nan 0.000 0.471 203 Y N 1.169 121.188 120.300 -0.469 0.000 2.053 203 Y HA -0.334 4.218 4.550 0.004 0.000 0.277 203 Y C 2.444 178.069 175.900 -0.458 0.000 1.159 203 Y CA 2.639 60.300 58.100 -0.731 0.000 1.125 203 Y CB -0.201 37.702 38.460 -0.928 0.000 0.969 203 Y HN 0.550 nan 8.280 nan 0.000 0.492 204 E N -0.394 119.717 120.200 -0.148 0.000 2.051 204 E HA -0.242 4.111 4.350 0.004 0.000 0.192 204 E C 1.694 178.211 176.600 -0.140 0.000 0.991 204 E CA 1.700 58.036 56.400 -0.107 0.000 0.799 204 E CB -0.307 29.388 29.700 -0.008 0.000 0.748 204 E HN 0.483 nan 8.360 nan 0.000 0.449 205 D N 0.105 120.446 120.400 -0.099 0.000 2.117 205 D HA -0.118 4.525 4.640 0.004 0.000 0.197 205 D C 1.975 178.254 176.300 -0.036 0.000 0.987 205 D CA 1.805 55.795 54.000 -0.017 0.000 0.829 205 D CB -0.495 40.367 40.800 0.103 0.000 0.961 205 D HN 0.241 nan 8.370 nan 0.000 0.460 206 T N 0.472 114.955 114.554 -0.118 0.000 2.737 206 T HA -0.080 4.273 4.350 0.004 0.000 0.265 206 T C 2.277 176.906 174.700 -0.119 0.000 1.038 206 T CA 0.744 62.815 62.100 -0.048 0.000 1.144 206 T CB -0.351 68.529 68.868 0.021 0.000 0.866 206 T HN -0.027 nan 8.240 nan 0.000 0.434 207 V N 1.889 121.611 119.914 -0.318 0.000 2.392 207 V HA -0.210 3.912 4.120 0.004 0.000 0.249 207 V C 2.493 178.493 176.094 -0.156 0.000 1.059 207 V CA 1.780 63.895 62.300 -0.309 0.000 1.051 207 V CB -0.628 30.918 31.823 -0.462 0.000 0.658 207 V HN 0.479 nan 8.190 nan 0.000 0.455 208 K N 0.224 120.562 120.400 -0.102 0.000 2.032 208 K HA -0.189 4.133 4.320 0.004 0.000 0.209 208 K C 2.027 178.625 176.600 -0.003 0.000 1.048 208 K CA 2.039 58.302 56.287 -0.039 0.000 0.927 208 K CB -0.273 32.220 32.500 -0.011 0.000 0.712 208 K HN 0.328 nan 8.250 nan 0.000 0.441 209 V N 1.488 121.424 119.914 0.038 0.000 2.343 209 V HA -0.278 3.844 4.120 0.004 0.000 0.247 209 V C 2.421 178.572 176.094 0.095 0.000 1.051 209 V CA 2.106 64.479 62.300 0.123 0.000 1.036 209 V CB -0.458 31.502 31.823 0.228 0.000 0.654 209 V HN 0.397 nan 8.190 nan 0.000 0.451 210 M N -0.573 118.975 119.600 -0.087 0.000 2.106 210 M HA -0.237 4.245 4.480 0.004 0.000 0.259 210 M C 2.380 178.546 176.300 -0.225 0.000 1.068 210 M CA 1.950 56.998 55.300 -0.421 0.000 1.100 210 M CB -0.516 31.816 32.600 -0.446 0.000 1.351 210 M HN 0.182 nan 8.290 nan 0.000 0.404 211 R N -0.309 120.125 120.500 -0.109 0.000 2.189 211 R HA -0.089 4.253 4.340 0.004 0.000 0.223 211 R C 2.226 178.520 176.300 -0.011 0.000 1.092 211 R CA 1.721 57.786 56.100 -0.058 0.000 0.989 211 R CB -0.641 29.633 30.300 -0.043 0.000 0.876 211 R HN 0.543 nan 8.270 nan 0.000 0.457 212 T N -1.218 113.350 114.554 0.025 0.000 3.051 212 T HA -0.016 4.336 4.350 0.004 0.000 0.269 212 T C 1.163 175.912 174.700 0.082 0.000 1.127 212 T CA 0.505 62.640 62.100 0.058 0.000 1.107 212 T CB -0.281 68.638 68.868 0.086 0.000 0.898 212 T HN 0.315 nan 8.240 nan 0.000 0.517 213 L N 0.136 121.410 121.223 0.084 0.000 4.137 213 L HA -0.150 4.192 4.340 0.004 0.000 0.421 213 L C -0.370 176.637 176.870 0.229 0.000 1.162 213 L CA 0.731 55.649 54.840 0.129 0.000 0.978 213 L CB -2.785 39.318 42.059 0.073 0.000 1.957 213 L HN 0.392 nan 8.230 nan 0.000 0.978 214 T N 0.714 115.434 114.554 0.276 0.000 2.893 214 T HA 0.427 4.779 4.350 0.004 0.000 0.324 214 T C -2.116 172.681 174.700 0.161 0.000 1.082 214 T CA -1.080 61.132 62.100 0.186 0.000 0.983 214 T CB 1.651 70.584 68.868 0.108 0.000 1.005 214 T HN -0.020 nan 8.240 nan 0.000 0.475 215 P HA 0.116 nan 4.420 nan 0.000 0.271 215 P C 1.116 178.306 177.300 -0.184 0.000 1.218 215 P CA -0.231 62.559 63.100 -0.515 0.000 0.780 215 P CB 0.778 32.149 31.700 -0.549 0.000 0.901 216 T N -0.946 113.546 114.554 -0.104 0.000 2.985 216 T HA -0.019 4.333 4.350 0.004 0.000 0.266 216 T C 0.273 174.852 174.700 -0.201 0.000 1.076 216 T CA 0.987 63.098 62.100 0.018 0.000 1.135 216 T CB -0.545 68.499 68.868 0.293 0.000 0.890 216 T HN 0.514 nan 8.240 nan 0.000 0.480 217 H N -0.773 118.228 119.070 -0.115 0.000 2.894 217 H HA 0.699 5.258 4.556 0.004 0.000 0.367 217 H C -1.482 173.766 175.328 -0.133 0.000 1.144 217 H CA -0.877 55.116 56.048 -0.092 0.000 1.180 217 H CB 2.280 32.024 29.762 -0.030 0.000 1.758 217 H HN 0.023 nan 8.280 nan 0.000 0.541 218 V N 3.298 123.174 119.914 -0.064 0.000 2.447 218 V HA 0.496 4.618 4.120 0.004 0.000 0.292 218 V C -0.518 175.434 176.094 -0.236 0.000 1.021 218 V CA -0.791 61.414 62.300 -0.160 0.000 0.850 218 V CB 1.323 33.033 31.823 -0.188 0.000 1.005 218 V HN 0.668 nan 8.190 nan 0.000 0.426 219 V N 1.253 121.045 119.914 -0.204 0.000 3.001 219 V HA 0.786 4.908 4.120 0.004 0.000 0.314 219 V C -1.124 174.874 176.094 -0.160 0.000 1.099 219 V CA -0.810 61.355 62.300 -0.226 0.000 0.989 219 V CB 2.381 34.195 31.823 -0.014 0.000 1.040 219 V HN 0.425 nan 8.190 nan 0.000 0.434 220 F N 1.564 121.447 119.950 -0.112 0.000 2.421 220 F HA 0.562 5.092 4.527 0.004 0.000 0.337 220 F C 1.259 176.964 175.800 -0.159 0.000 1.105 220 F CA -0.780 57.121 58.000 -0.164 0.000 1.049 220 F CB 0.579 39.482 39.000 -0.161 0.000 1.139 220 F HN 0.941 nan 8.300 nan 0.000 0.479 221 N N 1.473 120.168 118.700 -0.007 0.000 2.721 221 N HA -0.239 4.503 4.740 0.004 0.000 0.249 221 N C 0.996 176.503 175.510 -0.006 0.000 1.072 221 N CA 0.645 53.655 53.050 -0.066 0.000 0.710 221 N CB -0.703 37.730 38.487 -0.091 0.000 0.993 221 N HN 1.182 nan 8.380 nan 0.000 0.547 222 G N -2.058 106.762 108.800 0.034 0.000 2.179 222 G HA2 -0.024 3.938 3.960 0.004 0.000 0.260 222 G HA3 -0.024 3.938 3.960 0.004 0.000 0.260 222 G C -0.031 174.937 174.900 0.113 0.000 0.977 222 G CA 0.679 45.851 45.100 0.119 0.000 0.641 222 G HN 1.373 nan 8.290 nan 0.000 0.533 223 A N -1.387 121.462 122.820 0.048 0.000 2.599 223 A HA 0.748 5.070 4.320 0.004 0.000 0.294 223 A C -0.133 177.434 177.584 -0.029 0.000 1.055 223 A CA 0.080 52.113 52.037 -0.006 0.000 0.683 223 A CB 1.024 20.000 19.000 -0.041 0.000 1.278 223 A HN 1.481 nan 8.150 nan 0.000 0.412 224 V N 1.574 121.467 119.914 -0.035 0.000 2.644 224 V HA 0.353 4.475 4.120 0.004 0.000 0.305 224 V C 1.746 177.800 176.094 -0.066 0.000 1.053 224 V CA 2.067 64.331 62.300 -0.060 0.000 1.186 224 V CB 0.409 32.215 31.823 -0.029 0.000 0.895 224 V HN 2.499 nan 8.190 nan 0.000 0.490 225 G N 3.835 112.577 108.800 -0.096 0.000 2.166 225 G HA2 -0.271 3.691 3.960 0.004 0.000 0.260 225 G HA3 -0.271 3.691 3.960 0.004 0.000 0.260 225 G C 1.005 175.861 174.900 -0.073 0.000 0.986 225 G CA 0.592 45.636 45.100 -0.092 0.000 0.683 225 G HN 1.459 nan 8.290 nan 0.000 0.527 226 A N -0.666 122.120 122.820 -0.057 0.000 1.978 226 A HA 0.283 4.606 4.320 0.004 0.000 0.220 226 A C 1.888 179.434 177.584 -0.064 0.000 1.170 226 A CA 1.624 53.635 52.037 -0.044 0.000 0.636 226 A CB -0.126 18.857 19.000 -0.028 0.000 0.810 226 A HN 0.985 nan 8.150 nan 0.000 0.448 227 L N 0.661 121.833 121.223 -0.084 0.000 3.094 227 L HA 0.216 4.558 4.340 0.004 0.000 0.254 227 L C 0.362 177.131 176.870 -0.167 0.000 1.298 227 L CA -0.045 54.709 54.840 -0.143 0.000 1.050 227 L CB -0.064 41.882 42.059 -0.188 0.000 1.420 227 L HN 0.401 nan 8.230 nan 0.000 0.548 228 T N -4.132 110.336 114.554 -0.143 0.000 2.888 228 T HA 0.821 5.173 4.350 0.004 0.000 0.288 228 T C 0.693 175.402 174.700 0.015 0.000 1.063 228 T CA 0.058 62.076 62.100 -0.137 0.000 1.010 228 T CB 2.557 71.223 68.868 -0.337 0.000 1.214 228 T HN 0.292 nan 8.240 nan 0.000 0.533 229 G N 1.390 110.274 108.800 0.140 0.000 2.561 229 G HA2 -0.294 3.668 3.960 0.004 0.000 0.289 229 G HA3 -0.294 3.668 3.960 0.004 0.000 0.289 229 G C 0.394 175.335 174.900 0.068 0.000 1.169 229 G CA 0.553 45.716 45.100 0.105 0.000 0.980 229 G HN 0.816 nan 8.290 nan 0.000 0.550 230 D N 1.168 121.596 120.400 0.046 0.000 2.378 230 D HA 0.035 4.677 4.640 0.004 0.000 0.222 230 D C 1.868 178.189 176.300 0.035 0.000 0.980 230 D CA 1.120 55.144 54.000 0.039 0.000 0.907 230 D CB 0.051 40.871 40.800 0.034 0.000 0.899 230 D HN 0.522 nan 8.370 nan 0.000 0.527 231 K N 0.046 120.457 120.400 0.018 0.000 2.438 231 K HA 0.313 4.635 4.320 0.004 0.000 0.205 231 K C 0.272 176.828 176.600 -0.074 0.000 1.033 231 K CA -0.297 55.989 56.287 -0.003 0.000 1.089 231 K CB 1.432 33.929 32.500 -0.005 0.000 0.857 231 K HN -0.065 nan 8.250 nan 0.000 0.522 232 A N 1.381 124.168 122.820 -0.054 0.000 2.507 232 A HA 0.113 4.435 4.320 0.004 0.000 0.235 232 A C 0.395 177.802 177.584 -0.296 0.000 1.070 232 A CA 0.156 52.116 52.037 -0.127 0.000 0.768 232 A CB 0.058 19.065 19.000 0.012 0.000 1.011 232 A HN 0.239 nan 8.150 nan 0.000 0.502 233 M N 1.075 120.279 119.600 -0.661 0.000 2.198 233 M HA 0.357 4.839 4.480 0.004 0.000 0.315 233 M C 0.759 176.766 176.300 -0.488 0.000 1.134 233 M CA 0.468 55.153 55.300 -1.025 0.000 1.171 233 M CB 0.784 32.040 32.600 -2.240 0.000 1.413 233 M HN 0.893 nan 8.290 nan 0.000 0.467 234 T N -0.966 113.527 114.554 -0.101 0.000 2.906 234 T HA 0.940 5.292 4.350 0.004 0.000 0.295 234 T C -0.988 173.831 174.700 0.198 0.000 1.075 234 T CA -0.867 61.289 62.100 0.093 0.000 1.005 234 T CB 2.085 71.019 68.868 0.110 0.000 1.136 234 T HN 0.917 nan 8.240 nan 0.000 0.498 235 A N 0.407 123.245 122.820 0.031 0.000 2.586 235 A HA 0.947 5.269 4.320 0.004 0.000 0.290 235 A C -1.146 176.386 177.584 -0.087 0.000 1.086 235 A CA -0.679 51.324 52.037 -0.056 0.000 0.665 235 A CB 0.799 19.585 19.000 -0.356 0.000 1.279 235 A HN 1.800 nan 8.150 nan 0.000 0.423 236 A N -0.164 122.635 122.820 -0.036 0.000 2.356 236 A HA 0.714 5.036 4.320 0.004 0.000 0.323 236 A C -0.224 177.379 177.584 0.032 0.000 1.119 236 A CA -0.514 51.525 52.037 0.003 0.000 0.790 236 A CB 0.922 19.941 19.000 0.032 0.000 1.273 236 A HN 1.693 nan 8.150 nan 0.000 0.452 237 V N 1.464 121.414 119.914 0.060 0.000 2.644 237 V HA 0.334 4.456 4.120 0.004 0.000 0.305 237 V C 1.682 177.809 176.094 0.054 0.000 1.053 237 V CA 2.175 64.525 62.300 0.082 0.000 1.186 237 V CB 0.170 32.037 31.823 0.074 0.000 0.895 237 V HN 2.110 nan 8.190 nan 0.000 0.490 238 G N 3.351 112.175 108.800 0.040 0.000 2.225 238 G HA2 -0.254 3.708 3.960 0.004 0.000 0.254 238 G HA3 -0.254 3.708 3.960 0.004 0.000 0.254 238 G C 0.226 175.139 174.900 0.022 0.000 0.988 238 G CA 0.343 45.453 45.100 0.017 0.000 0.625 238 G HN 0.727 nan 8.290 nan 0.000 0.527 239 E N 0.993 121.223 120.200 0.052 0.000 2.313 239 E HA 0.467 4.819 4.350 0.004 0.000 0.276 239 E C 0.047 176.663 176.600 0.027 0.000 1.031 239 E CA -0.383 56.050 56.400 0.057 0.000 0.857 239 E CB 0.345 30.092 29.700 0.080 0.000 1.040 239 E HN 0.325 nan 8.360 nan 0.000 0.408 240 K N 2.592 122.978 120.400 -0.023 0.000 2.234 240 K HA 0.345 4.668 4.320 0.004 0.000 0.277 240 K C -1.152 175.308 176.600 -0.233 0.000 1.038 240 K CA -0.576 55.590 56.287 -0.201 0.000 0.888 240 K CB 1.681 34.122 32.500 -0.099 0.000 1.091 240 K HN 0.170 nan 8.250 nan 0.000 0.467 241 V N 4.473 124.182 119.914 -0.341 0.000 2.487 241 V HA 0.292 4.414 4.120 0.004 0.000 0.298 241 V C -0.809 175.104 176.094 -0.302 0.000 1.028 241 V CA -1.019 61.191 62.300 -0.149 0.000 0.860 241 V CB 1.604 33.532 31.823 0.174 0.000 0.991 241 V HN 0.572 nan 8.190 nan 0.000 0.427 242 L N 6.376 127.441 121.223 -0.263 0.000 2.275 242 L HA 0.605 4.947 4.340 0.004 0.000 0.288 242 L C -0.482 176.361 176.870 -0.045 0.000 1.046 242 L CA 0.286 55.022 54.840 -0.173 0.000 0.805 242 L CB 0.934 42.769 42.059 -0.373 0.000 1.193 242 L HN 0.540 nan 8.230 nan 0.000 0.426 243 I N 6.012 126.631 120.570 0.081 0.000 2.328 243 I HA 0.301 4.473 4.170 0.004 0.000 0.287 243 I C -0.567 175.663 176.117 0.189 0.000 1.012 243 I CA -0.733 60.646 61.300 0.131 0.000 1.195 243 I CB 1.479 39.543 38.000 0.106 0.000 1.350 243 I HN 0.225 nan 8.210 nan 0.000 0.464 244 V N 5.882 125.892 119.914 0.161 0.000 2.465 244 V HA 0.251 4.373 4.120 0.004 0.000 0.279 244 V C -0.401 175.881 176.094 0.313 0.000 1.045 244 V CA -0.372 62.055 62.300 0.212 0.000 0.938 244 V CB 1.087 32.972 31.823 0.104 0.000 0.986 244 V HN 0.641 nan 8.190 nan 0.000 0.467 245 H N 2.591 121.804 119.070 0.238 0.000 2.667 245 H HA 0.665 5.223 4.556 0.004 0.000 0.353 245 H C -0.304 175.130 175.328 0.177 0.000 1.072 245 H CA -0.182 55.989 56.048 0.205 0.000 1.214 245 H CB 1.630 31.540 29.762 0.246 0.000 1.600 245 H HN 0.804 nan 8.280 nan 0.000 0.527 246 S N 4.512 120.409 115.700 0.329 0.000 2.570 246 S HA 0.482 4.954 4.470 0.004 0.000 0.286 246 S C -1.235 173.475 174.600 0.184 0.000 1.099 246 S CA -0.953 57.387 58.200 0.234 0.000 0.913 246 S CB 2.508 65.822 63.200 0.191 0.000 1.085 246 S HN 0.607 nan 8.310 nan 0.000 0.480 247 Q N 0.519 120.375 119.800 0.093 0.000 2.334 247 Q HA 0.513 4.856 4.340 0.004 0.000 0.249 247 Q C -0.005 175.989 176.000 -0.010 0.000 0.909 247 Q CA -0.333 55.492 55.803 0.036 0.000 0.823 247 Q CB 1.738 30.498 28.738 0.037 0.000 1.353 247 Q HN 0.974 nan 8.270 nan 0.000 0.433 248 A N 3.101 125.893 122.820 -0.046 0.000 2.123 248 A HA -0.002 4.320 4.320 0.004 0.000 0.214 248 A C 1.181 178.712 177.584 -0.089 0.000 1.152 248 A CA 1.355 53.342 52.037 -0.084 0.000 0.728 248 A CB 0.193 19.118 19.000 -0.125 0.000 0.814 248 A HN 0.614 nan 8.150 nan 0.000 0.464 249 N N -1.608 117.060 118.700 -0.053 0.000 2.297 249 N HA 0.148 4.890 4.740 0.004 0.000 0.208 249 N C 0.188 175.704 175.510 0.009 0.000 1.176 249 N CA 0.075 53.107 53.050 -0.029 0.000 0.882 249 N CB 0.508 38.987 38.487 -0.012 0.000 1.134 249 N HN 0.324 nan 8.380 nan 0.000 0.489 250 R N 0.251 120.756 120.500 0.007 0.000 2.626 250 R HA 0.241 4.583 4.340 0.004 0.000 0.274 250 R C -1.496 174.791 176.300 -0.021 0.000 1.031 250 R CA -0.644 55.469 56.100 0.022 0.000 0.898 250 R CB 0.928 31.260 30.300 0.053 0.000 1.222 250 R HN 0.025 nan 8.270 nan 0.000 0.455 251 D N 1.325 121.711 120.400 -0.023 0.000 2.419 251 D HA 0.074 4.717 4.640 0.004 0.000 0.236 251 D C -0.063 176.144 176.300 -0.155 0.000 1.165 251 D CA 0.820 54.729 54.000 -0.152 0.000 0.882 251 D CB 1.360 42.163 40.800 0.005 0.000 1.201 251 D HN 0.435 nan 8.370 nan 0.000 0.443 252 T N -0.516 113.846 114.554 -0.320 0.000 2.841 252 T HA 0.595 4.948 4.350 0.004 0.000 0.296 252 T C -1.407 173.115 174.700 -0.296 0.000 1.166 252 T CA -0.996 60.975 62.100 -0.216 0.000 1.007 252 T CB 1.103 69.888 68.868 -0.139 0.000 1.253 252 T HN 0.527 nan 8.240 nan 0.000 0.511 253 R N 1.671 122.051 120.500 -0.201 0.000 2.718 253 R HA 0.387 4.729 4.340 0.004 0.000 0.266 253 R C -3.202 172.866 176.300 -0.387 0.000 1.776 253 R CA -1.754 54.247 56.100 -0.165 0.000 1.567 253 R CB 0.676 31.020 30.300 0.073 0.000 1.336 253 R HN 0.315 nan 8.270 nan 0.000 0.619 254 P HA 0.027 nan 4.420 nan 0.000 0.268 254 P C -1.068 175.460 177.300 -1.286 0.000 1.205 254 P CA 0.178 62.638 63.100 -1.067 0.000 0.771 254 P CB 0.452 31.457 31.700 -1.158 0.000 0.858 255 H N 1.752 120.231 119.070 -0.985 0.000 2.966 255 H HA 0.488 5.046 4.556 0.004 0.000 0.347 255 H C -1.552 173.574 175.328 -0.335 0.000 1.048 255 H CA -0.957 54.708 56.048 -0.637 0.000 1.295 255 H CB 0.829 30.484 29.762 -0.180 0.000 1.744 255 H HN 0.179 nan 8.280 nan 0.000 0.513 256 L N 7.019 128.017 121.223 -0.376 0.000 2.282 256 L HA 0.373 4.716 4.340 0.004 0.000 0.287 256 L C -0.893 175.989 176.870 0.020 0.000 1.075 256 L CA -0.089 54.753 54.840 0.004 0.000 0.839 256 L CB -0.216 41.821 42.059 -0.036 0.000 1.219 256 L HN 0.632 nan 8.230 nan 0.000 0.434 257 I N 6.490 127.293 120.570 0.388 0.000 2.578 257 I HA 0.246 4.418 4.170 0.004 0.000 0.286 257 I C 1.389 177.691 176.117 0.309 0.000 1.126 257 I CA 0.981 62.530 61.300 0.414 0.000 1.380 257 I CB 0.016 38.232 38.000 0.360 0.000 1.408 257 I HN 0.907 nan 8.210 nan 0.000 0.532 258 G N 4.127 113.040 108.800 0.187 0.000 2.238 258 G HA2 -0.155 3.807 3.960 0.004 0.000 0.217 258 G HA3 -0.155 3.807 3.960 0.004 0.000 0.217 258 G C 0.321 175.370 174.900 0.248 0.000 0.996 258 G CA -0.257 44.912 45.100 0.116 0.000 0.632 258 G HN 0.914 nan 8.290 nan 0.000 0.503 259 G N -1.261 107.571 108.800 0.052 0.000 3.217 259 G HA2 0.756 4.718 3.960 0.004 0.000 0.213 259 G HA3 0.756 4.718 3.960 0.004 0.000 0.213 259 G C -0.834 173.482 174.900 -0.972 0.000 1.294 259 G CA -0.191 44.665 45.100 -0.406 0.000 0.987 259 G HN 0.596 nan 8.290 nan 0.000 0.584 260 H N -2.625 115.917 119.070 -0.879 0.000 2.942 260 H HA 0.558 5.116 4.556 0.003 0.000 0.316 260 H C -0.081 174.963 175.328 -0.473 0.000 1.323 260 H CA -0.174 55.617 56.048 -0.429 0.000 1.144 260 H CB 1.781 31.437 29.762 -0.177 0.000 1.866 260 H HN 0.783 nan 8.280 nan 0.000 0.545 261 G N 0.246 108.992 108.800 -0.090 0.000 2.607 261 G HA2 0.139 4.102 3.960 0.004 0.000 0.332 261 G HA3 0.139 4.102 3.960 0.004 0.000 0.332 261 G C -0.223 174.540 174.900 -0.229 0.000 1.046 261 G CA -0.399 44.448 45.100 -0.423 0.000 1.099 261 G HN 0.575 nan 8.290 nan 0.000 0.451 262 D N 1.173 121.553 120.400 -0.034 0.000 2.123 262 D HA -0.073 4.570 4.640 0.004 0.000 0.196 262 D C -0.113 175.814 176.300 -0.621 0.000 0.992 262 D CA 1.607 55.488 54.000 -0.198 0.000 0.833 262 D CB 0.100 40.900 40.800 0.000 0.000 0.954 262 D HN 0.503 nan 8.370 nan 0.000 0.455 263 Y N -0.899 119.290 120.300 -0.184 0.000 2.373 263 Y HA 0.462 5.014 4.550 0.003 0.000 0.336 263 Y C -0.478 175.082 175.900 -0.567 0.000 0.979 263 Y CA -0.902 56.924 58.100 -0.457 0.000 1.080 263 Y CB 2.332 40.414 38.460 -0.630 0.000 1.190 263 Y HN -0.418 nan 8.280 nan 0.000 0.446 264 V N 2.850 122.447 119.914 -0.528 0.000 2.447 264 V HA 0.198 4.320 4.120 0.004 0.000 0.292 264 V C -0.959 174.920 176.094 -0.357 0.000 1.021 264 V CA -1.143 60.867 62.300 -0.483 0.000 0.850 264 V CB 1.321 32.748 31.823 -0.660 0.000 1.005 264 V HN 0.781 nan 8.190 nan 0.000 0.426 265 W N 4.175 125.476 121.300 0.002 0.000 2.081 265 W HA 0.304 4.966 4.660 0.003 0.000 0.433 265 W C 1.153 177.672 176.519 0.001 0.000 0.876 265 W CA -0.193 57.180 57.345 0.046 0.000 1.631 265 W CB 0.358 29.905 29.460 0.144 0.000 1.757 265 W HN 0.820 nan 8.180 nan 0.000 0.298 266 A N 1.830 124.731 122.820 0.136 0.000 1.972 266 A HA -0.214 4.108 4.320 0.004 0.000 0.219 266 A C 2.139 179.807 177.584 0.140 0.000 1.169 266 A CA 2.320 54.453 52.037 0.160 0.000 0.635 266 A CB -0.634 18.475 19.000 0.181 0.000 0.810 266 A HN 0.485 nan 8.150 nan 0.000 0.446 267 T N -4.384 110.238 114.554 0.113 0.000 3.088 267 T HA 0.344 4.697 4.350 0.004 0.000 0.259 267 T C 1.486 176.157 174.700 -0.048 0.000 1.122 267 T CA 1.177 63.305 62.100 0.047 0.000 1.095 267 T CB -0.198 68.695 68.868 0.042 0.000 0.930 267 T HN 1.727 nan 8.240 nan 0.000 0.508 268 G N 1.372 110.157 108.800 -0.025 0.000 2.162 268 G HA2 -0.207 3.755 3.960 0.004 0.000 0.260 268 G HA3 -0.207 3.755 3.960 0.004 0.000 0.260 268 G C -0.119 174.447 174.900 -0.557 0.000 0.976 268 G CA 0.138 45.101 45.100 -0.229 0.000 0.655 268 G HN 0.628 nan 8.290 nan 0.000 0.533 269 K N -0.108 120.090 120.400 -0.336 0.000 2.307 269 K HA 0.570 4.892 4.320 0.004 0.000 0.263 269 K C 0.568 177.097 176.600 -0.118 0.000 0.973 269 K CA -1.124 54.931 56.287 -0.385 0.000 0.846 269 K CB 0.990 33.369 32.500 -0.202 0.000 1.100 269 K HN 0.130 nan 8.250 nan 0.000 0.438 270 F N 0.649 120.532 119.950 -0.113 0.000 2.558 270 F HA -0.064 4.465 4.527 0.004 0.000 0.298 270 F C 1.428 177.281 175.800 0.089 0.000 1.119 270 F CA 0.151 58.060 58.000 -0.153 0.000 1.451 270 F CB 0.238 39.056 39.000 -0.303 0.000 1.091 270 F HN 0.420 nan 8.300 nan 0.000 0.563 271 N N -0.297 118.544 118.700 0.234 0.000 2.494 271 N HA -0.026 4.716 4.740 0.004 0.000 0.182 271 N C 0.200 175.816 175.510 0.177 0.000 1.076 271 N CA 0.585 53.746 53.050 0.185 0.000 0.908 271 N CB -0.234 38.330 38.487 0.128 0.000 0.967 271 N HN -0.006 nan 8.380 nan 0.000 0.449 272 T N 3.261 117.937 114.554 0.203 0.000 2.743 272 T HA 0.292 4.644 4.350 0.004 0.000 0.293 272 T C -2.458 172.391 174.700 0.250 0.000 0.945 272 T CA -1.267 60.942 62.100 0.181 0.000 1.030 272 T CB 1.728 70.680 68.868 0.140 0.000 0.912 272 T HN -0.021 nan 8.240 nan 0.000 0.483 273 P HA 0.168 nan 4.420 nan 0.000 0.266 273 P C -2.348 174.956 177.300 0.006 0.000 1.195 273 P CA -1.229 61.942 63.100 0.118 0.000 0.768 273 P CB -0.306 31.430 31.700 0.060 0.000 0.838 274 P HA 0.101 nan 4.420 nan 0.000 0.275 274 P C -0.509 176.627 177.300 -0.272 0.000 1.228 274 P CA 0.042 62.823 63.100 -0.531 0.000 0.786 274 P CB 0.690 31.697 31.700 -1.155 0.000 0.927 275 D N 0.180 120.440 120.400 -0.234 0.000 2.357 275 D HA 0.250 4.892 4.640 0.004 0.000 0.242 275 D C 0.268 176.418 176.300 -0.249 0.000 1.153 275 D CA 0.129 54.027 54.000 -0.171 0.000 0.918 275 D CB 0.806 41.546 40.800 -0.101 0.000 1.181 275 D HN 0.191 nan 8.370 nan 0.000 0.435 276 V N -2.670 117.112 119.914 -0.219 0.000 3.040 276 V HA 0.425 4.548 4.120 0.004 0.000 0.312 276 V C -0.438 175.516 176.094 -0.233 0.000 1.115 276 V CA -1.011 61.101 62.300 -0.313 0.000 0.998 276 V CB 2.062 33.672 31.823 -0.355 0.000 1.042 276 V HN 0.505 nan 8.190 nan 0.000 0.433 277 D N -0.108 120.132 120.400 -0.266 0.000 2.837 277 D HA -0.142 4.500 4.640 0.004 0.000 0.230 277 D C 0.232 176.484 176.300 -0.079 0.000 1.152 277 D CA 1.056 54.938 54.000 -0.196 0.000 0.736 277 D CB -0.752 39.935 40.800 -0.189 0.000 1.084 277 D HN 0.791 nan 8.370 nan 0.000 0.429 278 Q N 0.212 119.985 119.800 -0.044 0.000 2.337 278 Q HA 0.084 4.426 4.340 0.004 0.000 0.270 278 Q C 1.777 177.931 176.000 0.255 0.000 1.002 278 Q CA 0.343 56.207 55.803 0.102 0.000 0.888 278 Q CB 0.902 29.699 28.738 0.098 0.000 1.222 278 Q HN 0.615 nan 8.270 nan 0.000 0.400 279 E N 1.162 121.510 120.200 0.246 0.000 2.042 279 E HA 0.004 4.356 4.350 0.004 0.000 0.189 279 E C -0.324 176.368 176.600 0.153 0.000 0.974 279 E CA 0.634 57.157 56.400 0.204 0.000 0.806 279 E CB 0.359 30.176 29.700 0.195 0.000 0.769 279 E HN 0.362 nan 8.360 nan 0.000 0.451 280 T N 1.071 115.757 114.554 0.221 0.000 3.109 280 T HA 0.358 4.710 4.350 0.004 0.000 0.311 280 T C -1.479 173.341 174.700 0.200 0.000 1.011 280 T CA -0.856 61.276 62.100 0.054 0.000 1.026 280 T CB 0.712 69.584 68.868 0.007 0.000 1.047 280 T HN 0.369 nan 8.240 nan 0.000 0.448 281 W N 2.357 123.687 121.300 0.048 0.000 2.481 281 W HA 0.875 5.537 4.660 0.004 0.000 0.369 281 W C -1.131 175.468 176.519 0.133 0.000 1.235 281 W CA -1.452 55.938 57.345 0.075 0.000 1.344 281 W CB 0.599 30.088 29.460 0.047 0.000 1.360 281 W HN 0.503 nan 8.180 nan 0.000 0.658 282 F N 2.074 122.140 119.950 0.193 0.000 2.518 282 F HA 0.615 5.144 4.527 0.004 0.000 0.323 282 F C -1.159 174.700 175.800 0.099 0.000 1.129 282 F CA -1.715 56.327 58.000 0.070 0.000 0.920 282 F CB 0.900 39.931 39.000 0.052 0.000 1.160 282 F HN 0.247 nan 8.300 nan 0.000 0.440 283 I N 8.530 128.725 120.570 -0.626 0.000 2.410 283 I HA 0.350 4.522 4.170 0.004 0.000 0.286 283 I C -2.313 173.399 176.117 -0.674 0.000 1.009 283 I CA -2.138 58.915 61.300 -0.413 0.000 1.111 283 I CB 1.957 39.851 38.000 -0.177 0.000 1.262 283 I HN 0.380 nan 8.210 nan 0.000 0.443 284 P HA 0.099 nan 4.420 nan 0.000 0.275 284 P C 0.204 177.427 177.300 -0.129 0.000 1.228 284 P CA -0.100 62.839 63.100 -0.267 0.000 0.786 284 P CB 0.707 32.418 31.700 0.019 0.000 0.927 285 G N 0.662 109.420 108.800 -0.070 0.000 2.265 285 G HA2 0.281 4.243 3.960 0.004 0.000 0.240 285 G HA3 0.281 4.243 3.960 0.004 0.000 0.240 285 G C 1.017 175.933 174.900 0.027 0.000 1.270 285 G CA 0.351 45.441 45.100 -0.017 0.000 0.901 285 G HN 0.910 nan 8.290 nan 0.000 0.507 286 G N -0.214 108.611 108.800 0.042 0.000 2.132 286 G HA2 0.272 4.234 3.960 0.004 0.000 0.234 286 G HA3 0.272 4.234 3.960 0.004 0.000 0.234 286 G C 0.329 175.349 174.900 0.201 0.000 0.989 286 G CA 0.715 45.901 45.100 0.145 0.000 0.676 286 G HN 2.098 nan 8.290 nan 0.000 0.522 287 A N -1.269 121.603 122.820 0.087 0.000 2.569 287 A HA 1.116 5.439 4.320 0.004 0.000 0.290 287 A C -0.102 177.500 177.584 0.030 0.000 1.136 287 A CA 0.211 52.293 52.037 0.074 0.000 0.710 287 A CB 1.294 20.318 19.000 0.040 0.000 1.303 287 A HN 2.090 nan 8.150 nan 0.000 0.413 288 A N -0.547 122.273 122.820 0.000 0.000 2.374 288 A HA 0.914 5.236 4.320 0.004 0.000 0.317 288 A C 0.107 177.693 177.584 0.003 0.000 1.094 288 A CA -0.064 51.982 52.037 0.016 0.000 0.765 288 A CB 1.505 20.486 19.000 -0.031 0.000 1.268 288 A HN 2.162 nan 8.150 nan 0.000 0.438 289 G N -0.924 107.939 108.800 0.104 0.000 2.658 289 G HA2 0.812 4.774 3.960 0.004 0.000 0.292 289 G HA3 0.812 4.774 3.960 0.004 0.000 0.292 289 G C -0.878 174.154 174.900 0.220 0.000 1.320 289 G CA -0.063 45.128 45.100 0.151 0.000 0.933 289 G HN 1.741 nan 8.290 nan 0.000 0.476 290 A N -0.830 122.157 122.820 0.278 0.000 2.422 290 A HA 0.916 5.238 4.320 0.004 0.000 0.302 290 A C -0.336 177.455 177.584 0.345 0.000 1.041 290 A CA -0.042 52.203 52.037 0.347 0.000 0.708 290 A CB 1.617 20.845 19.000 0.380 0.000 1.257 290 A HN 2.082 nan 8.150 nan 0.000 0.414 291 A N 1.269 124.221 122.820 0.220 0.000 2.355 291 A HA 0.794 5.117 4.320 0.004 0.000 0.317 291 A C -1.311 176.389 177.584 0.193 0.000 1.094 291 A CA -0.401 51.626 52.037 -0.017 0.000 0.764 291 A CB 0.815 19.541 19.000 -0.457 0.000 1.230 291 A HN 1.348 nan 8.150 nan 0.000 0.448 292 F N 2.338 122.330 119.950 0.070 0.000 2.444 292 F HA 0.670 5.199 4.527 0.003 0.000 0.342 292 F C -1.214 174.671 175.800 0.142 0.000 1.121 292 F CA -0.444 57.661 58.000 0.175 0.000 0.997 292 F CB 1.348 40.520 39.000 0.287 0.000 1.130 292 F HN 0.601 nan 8.300 nan 0.000 0.454 293 Y N 3.461 123.581 120.300 -0.300 0.000 2.504 293 Y HA 0.483 5.036 4.550 0.004 0.000 0.344 293 Y C -1.074 174.595 175.900 -0.386 0.000 1.023 293 Y CA -1.163 56.752 58.100 -0.309 0.000 1.020 293 Y CB 2.101 40.243 38.460 -0.530 0.000 1.282 293 Y HN 0.503 nan 8.280 nan 0.000 0.454 294 T N 7.033 121.052 114.554 -0.892 0.000 2.770 294 T HA 0.382 4.734 4.350 0.004 0.000 0.297 294 T C -0.695 173.338 174.700 -1.111 0.000 0.997 294 T CA -0.279 61.407 62.100 -0.689 0.000 0.949 294 T CB -0.387 68.327 68.868 -0.257 0.000 0.941 294 T HN 0.364 nan 8.240 nan 0.000 0.457 295 F N 2.692 122.234 119.950 -0.680 0.000 2.538 295 F HA 0.126 4.655 4.527 0.004 0.000 0.371 295 F C 1.812 177.471 175.800 -0.236 0.000 1.087 295 F CA 0.173 57.905 58.000 -0.446 0.000 1.250 295 F CB 0.852 39.728 39.000 -0.206 0.000 1.110 295 F HN 0.475 nan 8.300 nan 0.000 0.570 296 Q N 1.231 121.069 119.800 0.062 0.000 2.322 296 Q HA 0.154 4.497 4.340 0.004 0.000 0.250 296 Q C -0.168 175.853 176.000 0.036 0.000 0.853 296 Q CA 0.418 56.233 55.803 0.020 0.000 0.951 296 Q CB 0.899 29.628 28.738 -0.014 0.000 1.114 296 Q HN 0.609 nan 8.270 nan 0.000 0.523 297 Q N 1.055 120.966 119.800 0.186 0.000 2.375 297 Q HA 0.474 4.816 4.340 0.004 0.000 0.271 297 Q C -2.437 173.769 176.000 0.344 0.000 1.074 297 Q CA -1.870 53.996 55.803 0.106 0.000 0.808 297 Q CB 2.709 31.407 28.738 -0.067 0.000 1.327 297 Q HN 0.003 nan 8.270 nan 0.000 0.441 298 P HA 0.546 nan 4.420 nan 0.000 0.278 298 P C -0.050 177.467 177.300 0.363 0.000 1.266 298 P CA 0.212 63.506 63.100 0.323 0.000 0.807 298 P CB 1.232 33.092 31.700 0.266 0.000 1.094 299 G N -0.280 108.686 108.800 0.276 0.000 2.343 299 G HA2 0.026 3.988 3.960 0.004 0.000 0.562 299 G HA3 0.026 3.988 3.960 0.004 0.000 0.562 299 G C -1.640 173.375 174.900 0.193 0.000 1.269 299 G CA -0.513 44.693 45.100 0.176 0.000 1.011 299 G HN 0.645 nan 8.290 nan 0.000 0.498 300 I N 0.367 120.988 120.570 0.084 0.000 2.396 300 I HA 0.740 4.912 4.170 0.004 0.000 0.292 300 I C -0.755 175.412 176.117 0.083 0.000 0.999 300 I CA -0.775 60.592 61.300 0.112 0.000 1.310 300 I CB 0.575 38.556 38.000 -0.031 0.000 1.404 300 I HN 0.494 nan 8.210 nan 0.000 0.496 301 Y N 5.576 126.002 120.300 0.210 0.000 2.485 301 Y HA 0.744 5.296 4.550 0.003 0.000 0.345 301 Y C 0.150 176.259 175.900 0.349 0.000 0.998 301 Y CA -0.996 57.278 58.100 0.290 0.000 1.059 301 Y CB 1.841 40.538 38.460 0.396 0.000 1.234 301 Y HN 0.610 nan 8.280 nan 0.000 0.461 302 A N 2.369 125.494 122.820 0.509 0.000 2.276 302 A HA 0.501 4.824 4.320 0.004 0.000 0.316 302 A C -1.892 176.013 177.584 0.535 0.000 1.229 302 A CA -0.524 51.848 52.037 0.559 0.000 0.851 302 A CB -0.021 19.269 19.000 0.485 0.000 1.165 302 A HN 0.696 nan 8.150 nan 0.000 0.513 303 Y N 3.715 124.258 120.300 0.405 0.000 2.353 303 Y HA 0.508 5.060 4.550 0.004 0.000 0.340 303 Y C -0.156 175.919 175.900 0.292 0.000 0.972 303 Y CA -0.507 57.788 58.100 0.324 0.000 1.157 303 Y CB 1.278 39.958 38.460 0.366 0.000 1.157 303 Y HN 0.808 nan 8.280 nan 0.000 0.495 304 V N 3.571 123.368 119.914 -0.194 0.000 3.040 304 V HA 0.535 4.657 4.120 0.004 0.000 0.312 304 V C -0.871 175.118 176.094 -0.174 0.000 1.115 304 V CA -1.233 61.001 62.300 -0.111 0.000 0.998 304 V CB 1.973 33.647 31.823 -0.247 0.000 1.042 304 V HN 0.823 nan 8.190 nan 0.000 0.433 305 N N 1.778 120.454 118.700 -0.039 0.000 2.420 305 N HA 0.088 4.831 4.740 0.004 0.000 0.262 305 N C 0.424 175.845 175.510 -0.149 0.000 1.144 305 N CA 0.178 53.170 53.050 -0.096 0.000 0.952 305 N CB 0.219 38.660 38.487 -0.077 0.000 1.081 305 N HN 0.957 nan 8.380 nan 0.000 0.480 306 H N 3.066 122.035 119.070 -0.167 0.000 2.566 306 H HA 0.031 4.590 4.556 0.004 0.000 0.280 306 H C -0.251 175.027 175.328 -0.083 0.000 1.042 306 H CA 0.079 56.044 56.048 -0.137 0.000 1.168 306 H CB -0.071 29.589 29.762 -0.170 0.000 1.340 306 H HN 0.526 nan 8.280 nan 0.000 0.597 307 N N 1.422 120.127 118.700 0.009 0.000 2.402 307 N HA -0.025 4.717 4.740 0.004 0.000 0.252 307 N C 1.075 176.537 175.510 -0.081 0.000 1.118 307 N CA -0.112 52.935 53.050 -0.004 0.000 0.945 307 N CB 0.427 38.913 38.487 -0.002 0.000 1.147 307 N HN 0.344 nan 8.380 nan 0.000 0.495 308 L N 3.895 125.075 121.223 -0.072 0.000 2.291 308 L HA -0.064 4.278 4.340 0.004 0.000 0.214 308 L C 1.919 178.807 176.870 0.030 0.000 1.120 308 L CA 0.648 55.459 54.840 -0.049 0.000 0.799 308 L CB -0.069 41.991 42.059 0.001 0.000 0.925 308 L HN 0.580 nan 8.230 nan 0.000 0.446 309 I N -0.219 120.350 120.570 -0.002 0.000 2.202 309 I HA -0.258 3.914 4.170 0.004 0.000 0.242 309 I C 2.360 178.440 176.117 -0.062 0.000 1.091 309 I CA 1.342 62.637 61.300 -0.008 0.000 1.368 309 I CB -0.331 37.662 38.000 -0.012 0.000 1.058 309 I HN 0.242 nan 8.210 nan 0.000 0.410 310 E N 1.154 121.297 120.200 -0.095 0.000 2.118 310 E HA -0.222 4.130 4.350 0.004 0.000 0.195 310 E C 2.327 178.775 176.600 -0.253 0.000 0.992 310 E CA 1.318 57.627 56.400 -0.151 0.000 0.804 310 E CB -0.221 29.401 29.700 -0.131 0.000 0.741 310 E HN 0.553 nan 8.360 nan 0.000 0.458 311 A N 0.574 123.203 122.820 -0.318 0.000 1.855 311 A HA -0.098 4.224 4.320 0.004 0.000 0.215 311 A C 1.759 178.947 177.584 -0.659 0.000 1.191 311 A CA 1.146 52.829 52.037 -0.590 0.000 0.613 311 A CB -0.475 18.063 19.000 -0.771 0.000 0.829 311 A HN 0.201 nan 8.150 nan 0.000 0.442 312 F N -1.192 118.677 119.950 -0.135 0.000 2.678 312 F HA 0.171 4.700 4.527 0.003 0.000 0.291 312 F C 2.307 178.052 175.800 -0.092 0.000 1.123 312 F CA 0.420 58.359 58.000 -0.102 0.000 1.395 312 F CB 0.462 39.412 39.000 -0.083 0.000 1.121 312 F HN 0.108 nan 8.300 nan 0.000 0.592 313 E N -0.030 120.186 120.200 0.027 0.000 2.290 313 E HA 0.187 4.539 4.350 0.004 0.000 0.197 313 E C 2.008 178.559 176.600 -0.082 0.000 0.948 313 E CA 0.659 57.051 56.400 -0.014 0.000 0.895 313 E CB 0.296 29.987 29.700 -0.014 0.000 0.865 313 E HN 0.366 nan 8.360 nan 0.000 0.486 314 L N -1.146 120.000 121.223 -0.128 0.000 2.609 314 L HA 0.317 4.659 4.340 0.004 0.000 0.230 314 L C 1.289 178.051 176.870 -0.181 0.000 1.087 314 L CA 0.634 55.372 54.840 -0.169 0.000 0.874 314 L CB 0.594 42.557 42.059 -0.160 0.000 1.114 314 L HN 0.235 nan 8.230 nan 0.000 0.488 315 G N 0.101 108.763 108.800 -0.231 0.000 2.227 315 G HA2 -0.155 3.807 3.960 0.004 0.000 0.168 315 G HA3 -0.155 3.807 3.960 0.004 0.000 0.168 315 G C 0.433 175.038 174.900 -0.490 0.000 1.006 315 G CA -0.138 44.801 45.100 -0.269 0.000 0.684 315 G HN 0.264 nan 8.290 nan 0.000 0.489 316 A N 0.305 122.750 122.820 -0.624 0.000 3.118 316 A HA 0.838 5.160 4.320 0.004 0.000 0.256 316 A C 0.680 177.661 177.584 -1.006 0.000 1.667 316 A CA 1.087 52.451 52.037 -1.123 0.000 1.338 316 A CB -0.660 17.877 19.000 -0.773 0.000 1.127 316 A HN 1.988 nan 8.150 nan 0.000 0.634 317 A N 0.433 122.803 122.820 -0.750 0.000 2.408 317 A HA 0.793 5.115 4.320 0.004 0.000 0.295 317 A C -0.164 177.399 177.584 -0.035 0.000 1.040 317 A CA 0.208 52.059 52.037 -0.310 0.000 0.707 317 A CB 0.944 19.621 19.000 -0.539 0.000 1.235 317 A HN 1.593 nan 8.150 nan 0.000 0.418 318 A N 1.884 124.865 122.820 0.268 0.000 2.346 318 A HA 0.904 5.226 4.320 0.004 0.000 0.313 318 A C -0.614 177.052 177.584 0.135 0.000 1.140 318 A CA -0.556 51.565 52.037 0.139 0.000 0.826 318 A CB 0.904 20.042 19.000 0.230 0.000 1.332 318 A HN 0.962 nan 8.150 nan 0.000 0.457 319 H N -1.239 117.880 119.070 0.081 0.000 2.622 319 H HA 0.576 5.135 4.556 0.004 0.000 0.363 319 H C -1.665 173.638 175.328 -0.041 0.000 1.151 319 H CA -0.423 55.703 56.048 0.129 0.000 1.184 319 H CB 1.925 31.750 29.762 0.105 0.000 1.643 319 H HN 0.519 nan 8.280 nan 0.000 0.531 320 F N 1.345 121.445 119.950 0.251 0.000 2.469 320 F HA 0.366 4.895 4.527 0.003 0.000 0.332 320 F C -0.043 175.831 175.800 0.123 0.000 1.103 320 F CA -0.734 57.318 58.000 0.087 0.000 0.979 320 F CB 1.525 40.535 39.000 0.016 0.000 1.137 320 F HN 0.217 nan 8.300 nan 0.000 0.463 321 K N 3.257 123.760 120.400 0.172 0.000 2.394 321 K HA 0.610 4.932 4.320 0.004 0.000 0.260 321 K C -1.424 175.230 176.600 0.089 0.000 0.967 321 K CA -0.624 55.747 56.287 0.140 0.000 0.855 321 K CB 2.096 34.648 32.500 0.086 0.000 1.101 321 K HN 0.304 nan 8.250 nan 0.000 0.433 322 V N 2.627 122.607 119.914 0.111 0.000 2.448 322 V HA 0.301 4.423 4.120 0.004 0.000 0.295 322 V C 0.293 176.438 176.094 0.086 0.000 1.025 322 V CA -0.807 61.503 62.300 0.016 0.000 0.859 322 V CB 1.681 33.460 31.823 -0.074 0.000 0.988 322 V HN 0.900 nan 8.190 nan 0.000 0.431 323 T N 1.284 115.870 114.554 0.055 0.000 2.927 323 T HA 0.931 5.283 4.350 0.004 0.000 0.281 323 T C 0.253 175.003 174.700 0.084 0.000 0.998 323 T CA 0.177 62.322 62.100 0.075 0.000 1.019 323 T CB 1.786 70.689 68.868 0.058 0.000 1.061 323 T HN 1.837 nan 8.240 nan 0.000 0.518 324 G N 0.474 109.330 108.800 0.093 0.000 2.331 324 G HA2 0.110 4.073 3.960 0.004 0.000 0.479 324 G HA3 0.110 4.073 3.960 0.004 0.000 0.479 324 G C -1.442 173.531 174.900 0.122 0.000 1.262 324 G CA -0.958 44.197 45.100 0.093 0.000 1.029 324 G HN 0.919 nan 8.290 nan 0.000 0.487 325 E N -0.013 120.255 120.200 0.112 0.000 2.197 325 E HA 0.282 4.634 4.350 0.004 0.000 0.281 325 E C -0.032 176.671 176.600 0.171 0.000 0.995 325 E CA -0.756 55.728 56.400 0.140 0.000 0.808 325 E CB 1.235 30.995 29.700 0.100 0.000 1.093 325 E HN 0.502 nan 8.360 nan 0.000 0.394 326 W N 4.076 125.410 121.300 0.056 0.000 2.193 326 W HA 0.005 4.667 4.660 0.003 0.000 0.338 326 W C -0.330 176.222 176.519 0.056 0.000 1.310 326 W CA 0.309 57.690 57.345 0.060 0.000 1.243 326 W CB 0.661 30.149 29.460 0.046 0.000 1.165 326 W HN 0.442 nan 8.180 nan 0.000 0.566 327 N N 4.324 122.566 118.700 -0.763 0.000 2.564 327 N HA 0.042 4.784 4.740 0.004 0.000 0.248 327 N C 0.285 175.529 175.510 -0.444 0.000 0.986 327 N CA -0.123 52.662 53.050 -0.443 0.000 0.921 327 N CB 0.596 38.867 38.487 -0.360 0.000 1.136 327 N HN 0.381 nan 8.380 nan 0.000 0.509 328 D N 1.528 121.928 120.400 0.001 0.000 2.277 328 D HA -0.136 4.506 4.640 0.004 0.000 0.208 328 D C 0.751 177.107 176.300 0.093 0.000 0.962 328 D CA 0.645 54.765 54.000 0.199 0.000 0.865 328 D CB 0.503 41.454 40.800 0.252 0.000 0.939 328 D HN 0.619 nan 8.370 nan 0.000 0.510 329 D N 1.158 121.571 120.400 0.021 0.000 2.084 329 D HA -0.115 4.527 4.640 0.004 0.000 0.194 329 D C 2.333 178.634 176.300 0.002 0.000 0.990 329 D CA 0.751 54.758 54.000 0.013 0.000 0.826 329 D CB -0.202 40.595 40.800 -0.004 0.000 0.971 329 D HN 0.124 nan 8.370 nan 0.000 0.453 330 L N -1.178 120.013 121.223 -0.053 0.000 2.042 330 L HA -0.033 4.309 4.340 0.004 0.000 0.210 330 L C 1.298 178.169 176.870 0.002 0.000 1.076 330 L CA 0.685 55.493 54.840 -0.054 0.000 0.749 330 L CB -0.149 41.831 42.059 -0.132 0.000 0.893 330 L HN 0.219 nan 8.230 nan 0.000 0.432 331 M N -1.498 118.123 119.600 0.035 0.000 2.365 331 M HA 0.304 4.786 4.480 0.004 0.000 0.288 331 M C -1.414 175.153 176.300 0.445 0.000 1.152 331 M CA -0.138 55.301 55.300 0.231 0.000 0.948 331 M CB 2.383 35.175 32.600 0.320 0.000 1.729 331 M HN -0.271 nan 8.290 nan 0.000 0.487 332 T N 1.710 116.450 114.554 0.310 0.000 2.993 332 T HA 0.379 4.731 4.350 0.004 0.000 0.312 332 T C -1.443 173.337 174.700 0.133 0.000 1.115 332 T CA -0.354 61.901 62.100 0.258 0.000 1.027 332 T CB 1.814 70.799 68.868 0.196 0.000 1.116 332 T HN 0.662 nan 8.240 nan 0.000 0.464 333 S N 3.383 119.118 115.700 0.059 0.000 2.416 333 S HA 0.250 4.722 4.470 0.004 0.000 0.302 333 S C 1.471 176.082 174.600 0.019 0.000 1.120 333 S CA -0.625 57.584 58.200 0.015 0.000 1.067 333 S CB -0.136 63.038 63.200 -0.044 0.000 1.057 333 S HN 0.550 nan 8.310 nan 0.000 0.518 334 V N 5.231 125.162 119.914 0.029 0.000 2.358 334 V HA 0.061 4.183 4.120 0.004 0.000 0.246 334 V C 0.697 176.798 176.094 0.012 0.000 1.047 334 V CA 1.123 63.438 62.300 0.025 0.000 1.035 334 V CB -0.396 31.445 31.823 0.029 0.000 0.658 334 V HN 0.731 nan 8.190 nan 0.000 0.452 335 L N 0.233 121.460 121.223 0.006 0.000 2.446 335 L HA 0.767 5.109 4.340 0.004 0.000 0.268 335 L C -0.055 176.809 176.870 -0.009 0.000 0.975 335 L CA -0.424 54.415 54.840 -0.002 0.000 0.848 335 L CB 1.035 43.094 42.059 0.001 0.000 1.225 335 L HN 0.045 nan 8.230 nan 0.000 0.410 336 A N 5.689 128.498 122.820 -0.018 0.000 2.445 336 A HA 0.566 4.888 4.320 0.004 0.000 0.242 336 A C -2.184 175.387 177.584 -0.022 0.000 1.075 336 A CA -0.903 51.118 52.037 -0.027 0.000 0.777 336 A CB -0.753 18.225 19.000 -0.037 0.000 1.013 336 A HN 0.665 nan 8.150 nan 0.000 0.493 337 P HA 0.046 nan 4.420 nan 0.000 0.257 337 P C -0.525 176.763 177.300 -0.019 0.000 1.162 337 P CA 1.003 64.090 63.100 -0.021 0.000 0.762 337 P CB 0.129 31.814 31.700 -0.025 0.000 0.753 338 S N 1.600 117.291 115.700 -0.015 0.000 2.546 338 S HA 0.693 5.165 4.470 0.004 0.000 0.272 338 S C 0.144 174.738 174.600 -0.011 0.000 1.140 338 S CA -0.833 57.360 58.200 -0.013 0.000 0.920 338 S CB 1.637 64.830 63.200 -0.011 0.000 1.083 338 S HN 0.464 nan 8.310 nan 0.000 0.476 339 G N 0.000 108.794 108.800 -0.010 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925