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 3cty_1_A DATA FIRST_RESID 14 DATA SEQUENCE ERDFDVVIVG AGAAGFSAAV YAARSGFSVA ILDKAVAGGL TAEAPLVENY DATA SEQUENCE LGFKSIVGSE LAKLFADHAA NYAKIREGVE VRSIKKTQGG FDIETNDDTY DATA SEQUENCE HAKYVIITTG TTHKHLGVKG ESEYFGKGTS YCSTCDGYLF KGKRVVTIGG DATA SEQUENCE GNSGAIAAIS MSEYVKNVTI IEYMPKYMCE NAYVQEIKKR NIPYIMNAQV DATA SEQUENCE TEIVGDGKKV TGVKYKDRTT GEEKLIETDG VFIYVGLIPQ TSFLKDSGVK DATA SEQUENCE LDERGYIVVD SRQRTSVPGV YAAGDVTSGN FAQIASAVGD GCKAALSLYS DATA SEQUENCE DSIS 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.678 176.600 0.130 0.000 1.382 14 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 14 E CB 0.000 29.749 29.700 0.082 0.000 0.812 15 R N 0.544 121.053 120.500 0.014 0.000 2.549 15 R HA 0.292 4.632 4.340 0.001 0.000 0.344 15 R C -0.674 175.799 176.300 0.288 0.000 0.979 15 R CA 0.049 56.115 56.100 -0.057 0.000 1.140 15 R CB 0.621 30.677 30.300 -0.406 0.000 1.377 15 R HN 0.076 nan 8.270 nan 0.000 0.541 16 D N 0.151 120.630 120.400 0.131 0.000 2.492 16 D HA 0.329 4.969 4.640 0.001 0.000 0.248 16 D C -0.727 175.509 176.300 -0.107 0.000 1.101 16 D CA -0.079 53.992 54.000 0.117 0.000 0.840 16 D CB 1.630 42.394 40.800 -0.059 0.000 1.209 16 D HN -0.152 nan 8.370 nan 0.000 0.524 17 F N 0.263 120.317 119.950 0.172 0.000 2.629 17 F HA 0.183 4.710 4.527 0.001 0.000 0.316 17 F C 1.405 177.301 175.800 0.159 0.000 1.081 17 F CA -0.894 57.203 58.000 0.162 0.000 0.954 17 F CB 1.451 40.551 39.000 0.167 0.000 1.337 17 F HN 0.034 nan 8.300 nan 0.000 0.474 18 D N 0.089 120.718 120.400 0.382 0.000 2.097 18 D HA -0.044 4.597 4.640 0.001 0.000 0.197 18 D C 0.062 176.512 176.300 0.250 0.000 0.984 18 D CA 1.620 55.823 54.000 0.338 0.000 0.826 18 D CB 0.448 41.580 40.800 0.554 0.000 0.973 18 D HN 0.118 nan 8.370 nan 0.000 0.460 19 V N 0.975 121.032 119.914 0.239 0.000 2.577 19 V HA 0.360 4.480 4.120 0.001 0.000 0.303 19 V C -1.107 175.033 176.094 0.077 0.000 1.042 19 V CA -0.614 61.752 62.300 0.110 0.000 0.872 19 V CB 2.165 33.959 31.823 -0.049 0.000 0.998 19 V HN -0.231 nan 8.190 nan 0.000 0.423 20 V N 8.120 128.049 119.914 0.024 0.000 2.417 20 V HA 0.564 4.684 4.120 0.001 0.000 0.291 20 V C -0.113 175.916 176.094 -0.108 0.000 1.024 20 V CA -0.423 61.830 62.300 -0.079 0.000 0.861 20 V CB 1.710 33.499 31.823 -0.056 0.000 0.985 20 V HN 0.761 nan 8.190 nan 0.000 0.436 21 I N 4.880 125.358 120.570 -0.153 0.000 2.378 21 I HA 0.412 4.582 4.170 0.001 0.000 0.291 21 I C -0.483 175.518 176.117 -0.195 0.000 0.992 21 I CA -0.836 60.377 61.300 -0.144 0.000 1.154 21 I CB 2.098 40.020 38.000 -0.129 0.000 1.315 21 I HN 0.259 nan 8.210 nan 0.000 0.448 22 V N 5.421 125.228 119.914 -0.178 0.000 2.320 22 V HA 0.715 4.835 4.120 0.001 0.000 0.265 22 V C 0.460 176.434 176.094 -0.201 0.000 1.048 22 V CA -0.375 61.790 62.300 -0.225 0.000 0.865 22 V CB 0.340 32.018 31.823 -0.241 0.000 1.043 22 V HN 1.064 nan 8.190 nan 0.000 0.474 23 G N 4.051 112.711 108.800 -0.234 0.000 3.393 23 G HA2 0.285 4.245 3.960 0.001 0.000 0.676 23 G HA3 0.285 4.245 3.960 0.001 0.000 0.676 23 G C -0.275 174.424 174.900 -0.334 0.000 1.224 23 G CA -0.422 44.540 45.100 -0.230 0.000 1.109 23 G HN 1.285 nan 8.290 nan 0.000 0.519 24 A N 1.597 124.186 122.820 -0.386 0.000 3.126 24 A HA 0.776 5.096 4.320 0.001 0.000 0.268 24 A C 1.195 178.212 177.584 -0.945 0.000 1.605 24 A CA 1.000 52.589 52.037 -0.746 0.000 1.305 24 A CB -0.200 18.538 19.000 -0.437 0.000 1.160 24 A HN 2.019 nan 8.150 nan 0.000 0.609 25 G N -1.329 107.029 108.800 -0.737 0.000 3.108 25 G HA2 0.534 4.494 3.960 0.001 0.000 0.268 25 G HA3 0.534 4.494 3.960 0.001 0.000 0.268 25 G C 1.041 175.814 174.900 -0.212 0.000 1.361 25 G CA 0.082 44.983 45.100 -0.331 0.000 1.047 25 G HN 0.711 nan 8.290 nan 0.000 0.540 26 A N -0.293 122.559 122.820 0.054 0.000 1.881 26 A HA -0.046 4.274 4.320 0.001 0.000 0.219 26 A C 2.773 180.283 177.584 -0.124 0.000 1.215 26 A CA 3.612 55.614 52.037 -0.058 0.000 0.648 26 A CB -1.221 17.750 19.000 -0.048 0.000 0.832 26 A HN 1.615 nan 8.150 nan 0.000 0.455 27 A N -0.977 121.787 122.820 -0.093 0.000 1.851 27 A HA 0.091 4.412 4.320 0.001 0.000 0.216 27 A C 2.572 180.091 177.584 -0.108 0.000 1.195 27 A CA 2.337 54.325 52.037 -0.082 0.000 0.622 27 A CB -1.654 17.315 19.000 -0.052 0.000 0.831 27 A HN 1.001 nan 8.150 nan 0.000 0.444 28 G N -1.007 107.684 108.800 -0.182 0.000 2.491 28 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 28 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 28 G C 1.337 176.145 174.900 -0.153 0.000 1.180 28 G CA 1.298 46.264 45.100 -0.223 0.000 0.774 28 G HN 0.385 nan 8.290 nan 0.000 0.562 29 F N 1.281 121.167 119.950 -0.106 0.000 2.126 29 F HA -0.082 4.446 4.527 0.001 0.000 0.299 29 F C 3.109 178.807 175.800 -0.170 0.000 1.096 29 F CA 1.249 59.174 58.000 -0.125 0.000 1.255 29 F CB -0.992 37.926 39.000 -0.136 0.000 0.997 29 F HN 0.222 nan 8.300 nan 0.000 0.479 30 S N -0.224 115.481 115.700 0.009 0.000 2.356 30 S HA -0.177 4.294 4.470 0.001 0.000 0.223 30 S C 2.357 176.985 174.600 0.046 0.000 1.032 30 S CA 1.220 59.410 58.200 -0.016 0.000 1.005 30 S CB -0.656 62.525 63.200 -0.031 0.000 0.867 30 S HN 0.304 nan 8.310 nan 0.000 0.449 31 A N 1.410 124.234 122.820 0.006 0.000 1.940 31 A HA 0.115 4.435 4.320 0.001 0.000 0.219 31 A C 2.439 180.037 177.584 0.023 0.000 1.176 31 A CA 2.011 54.051 52.037 0.005 0.000 0.631 31 A CB -1.395 17.580 19.000 -0.043 0.000 0.814 31 A HN 0.753 nan 8.150 nan 0.000 0.446 32 A N 0.081 122.906 122.820 0.007 0.000 1.851 32 A HA -0.063 4.257 4.320 0.001 0.000 0.216 32 A C 2.417 179.979 177.584 -0.036 0.000 1.195 32 A CA 2.749 54.798 52.037 0.020 0.000 0.622 32 A CB -1.508 17.531 19.000 0.065 0.000 0.831 32 A HN 1.256 nan 8.150 nan 0.000 0.444 33 V N -3.042 116.755 119.914 -0.195 0.000 2.282 33 V HA -0.327 3.793 4.120 0.001 0.000 0.249 33 V C 2.264 178.069 176.094 -0.481 0.000 1.057 33 V CA 2.322 64.258 62.300 -0.607 0.000 1.032 33 V CB -1.431 29.861 31.823 -0.885 0.000 0.645 33 V HN 0.540 nan 8.190 nan 0.000 0.447 34 Y N 1.228 121.386 120.300 -0.237 0.000 2.314 34 Y HA 0.162 4.712 4.550 0.001 0.000 0.293 34 Y C 2.835 178.708 175.900 -0.044 0.000 1.129 34 Y CA 1.640 59.652 58.100 -0.147 0.000 1.201 34 Y CB -0.645 37.744 38.460 -0.118 0.000 0.999 34 Y HN 0.351 nan 8.280 nan 0.000 0.541 35 A N 0.097 123.007 122.820 0.150 0.000 1.877 35 A HA -0.152 4.168 4.320 0.001 0.000 0.216 35 A C 2.417 180.179 177.584 0.298 0.000 1.186 35 A CA 1.800 53.982 52.037 0.241 0.000 0.620 35 A CB -1.273 17.816 19.000 0.148 0.000 0.822 35 A HN 0.396 nan 8.150 nan 0.000 0.443 36 A N 0.014 122.947 122.820 0.188 0.000 1.835 36 A HA -0.193 4.128 4.320 0.001 0.000 0.215 36 A C 2.185 179.863 177.584 0.157 0.000 1.199 36 A CA 1.640 53.811 52.037 0.223 0.000 0.615 36 A CB -0.623 18.558 19.000 0.301 0.000 0.838 36 A HN 0.530 nan 8.150 nan 0.000 0.444 37 R N -0.083 120.453 120.500 0.059 0.000 2.211 37 R HA -0.080 4.260 4.340 0.001 0.000 0.240 37 R C 1.829 178.105 176.300 -0.039 0.000 1.144 37 R CA 1.328 57.430 56.100 0.004 0.000 0.992 37 R CB -0.382 29.835 30.300 -0.139 0.000 0.869 37 R HN 0.424 nan 8.270 nan 0.000 0.462 38 S N -0.662 115.026 115.700 -0.020 0.000 2.650 38 S HA 0.102 4.572 4.470 0.001 0.000 0.219 38 S C 1.110 175.601 174.600 -0.181 0.000 0.960 38 S CA 0.671 58.786 58.200 -0.143 0.000 0.925 38 S CB 0.681 63.883 63.200 0.004 0.000 0.775 38 S HN 0.697 nan 8.310 nan 0.000 0.525 39 G N 0.657 109.407 108.800 -0.083 0.000 2.157 39 G HA2 -0.235 3.725 3.960 0.001 0.000 0.248 39 G HA3 -0.235 3.725 3.960 0.001 0.000 0.248 39 G C -0.071 174.763 174.900 -0.110 0.000 0.979 39 G CA -0.377 44.657 45.100 -0.110 0.000 0.650 39 G HN 0.415 nan 8.290 nan 0.000 0.529 40 F N 1.998 122.046 119.950 0.164 0.000 2.379 40 F HA 0.622 5.149 4.527 0.000 0.000 0.332 40 F C 1.223 177.142 175.800 0.198 0.000 1.096 40 F CA -0.451 57.664 58.000 0.191 0.000 1.105 40 F CB 1.625 40.748 39.000 0.206 0.000 1.189 40 F HN 0.226 nan 8.300 nan 0.000 0.515 41 S N 1.844 117.816 115.700 0.454 0.000 2.523 41 S HA 0.606 5.077 4.470 0.001 0.000 0.275 41 S C -0.691 174.204 174.600 0.492 0.000 1.281 41 S CA -0.696 57.746 58.200 0.405 0.000 1.050 41 S CB 1.312 64.701 63.200 0.315 0.000 0.937 41 S HN 0.672 nan 8.310 nan 0.000 0.492 42 V N 1.749 121.924 119.914 0.435 0.000 2.789 42 V HA 0.891 5.011 4.120 0.001 0.000 0.311 42 V C -0.670 175.379 176.094 -0.075 0.000 1.073 42 V CA -0.506 61.926 62.300 0.220 0.000 0.921 42 V CB 1.671 33.591 31.823 0.162 0.000 1.009 42 V HN 1.413 nan 8.190 nan 0.000 0.426 43 A N 6.947 129.520 122.820 -0.412 0.000 2.359 43 A HA 0.851 5.171 4.320 0.001 0.000 0.303 43 A C -1.003 176.360 177.584 -0.368 0.000 1.066 43 A CA -0.590 51.038 52.037 -0.683 0.000 0.730 43 A CB 1.182 19.258 19.000 -1.540 0.000 1.211 43 A HN 0.861 nan 8.150 nan 0.000 0.439 44 I N 2.908 123.327 120.570 -0.252 0.000 2.330 44 I HA 0.311 4.481 4.170 0.001 0.000 0.289 44 I C -1.143 174.833 176.117 -0.235 0.000 1.001 44 I CA -0.649 60.527 61.300 -0.207 0.000 1.193 44 I CB 1.415 39.341 38.000 -0.124 0.000 1.345 44 I HN 0.371 nan 8.210 nan 0.000 0.461 45 L N 6.385 127.436 121.223 -0.286 0.000 2.287 45 L HA 0.469 4.809 4.340 0.001 0.000 0.287 45 L C -0.201 176.519 176.870 -0.249 0.000 1.022 45 L CA -0.016 54.644 54.840 -0.302 0.000 0.814 45 L CB 0.994 42.799 42.059 -0.424 0.000 1.217 45 L HN 0.498 nan 8.230 nan 0.000 0.420 46 D N 2.131 122.419 120.400 -0.188 0.000 2.649 46 D HA 0.162 4.803 4.640 0.001 0.000 0.249 46 D C 0.567 176.791 176.300 -0.126 0.000 1.112 46 D CA -0.401 53.503 54.000 -0.160 0.000 0.850 46 D CB 2.050 42.777 40.800 -0.122 0.000 1.399 46 D HN 0.630 nan 8.370 nan 0.000 0.503 47 K N 1.500 121.822 120.400 -0.130 0.000 2.574 47 K HA 0.187 4.507 4.320 0.001 0.000 0.193 47 K C 0.413 176.981 176.600 -0.053 0.000 1.035 47 K CA 0.283 56.512 56.287 -0.097 0.000 0.982 47 K CB 0.310 32.748 32.500 -0.103 0.000 0.795 47 K HN 0.241 nan 8.250 nan 0.000 0.491 48 A N 0.755 123.550 122.820 -0.041 0.000 3.065 48 A HA 0.498 4.819 4.320 0.001 0.000 0.293 48 A C -0.764 176.822 177.584 0.002 0.000 1.213 48 A CA -0.332 51.699 52.037 -0.010 0.000 0.667 48 A CB 0.561 19.562 19.000 0.002 0.000 1.412 48 A HN 0.183 nan 8.150 nan 0.000 0.601 49 V N -1.056 118.873 119.914 0.024 0.000 2.775 49 V HA 0.662 4.783 4.120 0.001 0.000 0.299 49 V C 0.754 176.882 176.094 0.057 0.000 1.062 49 V CA -0.380 61.945 62.300 0.042 0.000 1.063 49 V CB 0.176 32.029 31.823 0.049 0.000 0.994 49 V HN 1.986 nan 8.190 nan 0.000 0.483 50 A N 3.217 126.093 122.820 0.093 0.000 2.455 50 A HA 0.609 4.930 4.320 0.001 0.000 0.244 50 A C 1.500 179.207 177.584 0.205 0.000 1.099 50 A CA 0.620 52.755 52.037 0.163 0.000 0.786 50 A CB -0.381 18.815 19.000 0.327 0.000 1.051 50 A HN 2.710 nan 8.150 nan 0.000 0.508 51 G N -1.426 107.562 108.800 0.313 0.000 2.799 51 G HA2 0.407 4.367 3.960 0.001 0.000 0.200 51 G HA3 0.407 4.367 3.960 0.001 0.000 0.200 51 G C 1.637 176.669 174.900 0.219 0.000 1.206 51 G CA 0.789 46.070 45.100 0.303 0.000 0.827 51 G HN 3.000 nan 8.290 nan 0.000 0.511 52 G N -0.390 108.472 108.800 0.103 0.000 2.698 52 G HA2 0.064 4.024 3.960 0.001 0.000 0.233 52 G HA3 0.064 4.024 3.960 0.001 0.000 0.233 52 G C 0.736 175.689 174.900 0.087 0.000 1.352 52 G CA 0.219 45.354 45.100 0.057 0.000 0.879 52 G HN 1.471 nan 8.290 nan 0.000 0.567 53 L N 0.538 121.807 121.223 0.077 0.000 2.265 53 L HA 0.069 4.409 4.340 0.001 0.000 0.215 53 L C 3.142 180.084 176.870 0.119 0.000 1.117 53 L CA 3.135 58.040 54.840 0.107 0.000 0.782 53 L CB -0.889 41.225 42.059 0.093 0.000 0.914 53 L HN 0.791 nan 8.230 nan 0.000 0.441 54 T N -0.617 114.006 114.554 0.115 0.000 2.720 54 T HA -0.238 4.112 4.350 0.001 0.000 0.268 54 T C 1.891 176.623 174.700 0.053 0.000 1.037 54 T CA 1.360 63.515 62.100 0.092 0.000 1.144 54 T CB -0.372 68.578 68.868 0.137 0.000 0.864 54 T HN 0.511 nan 8.240 nan 0.000 0.444 55 A N 1.155 124.018 122.820 0.073 0.000 2.019 55 A HA -0.094 4.226 4.320 0.001 0.000 0.219 55 A C 2.024 179.650 177.584 0.070 0.000 1.164 55 A CA 1.328 53.396 52.037 0.052 0.000 0.644 55 A CB -0.386 18.657 19.000 0.072 0.000 0.805 55 A HN 0.571 nan 8.150 nan 0.000 0.449 56 E N -0.351 119.914 120.200 0.108 0.000 2.489 56 E HA 0.259 4.609 4.350 0.001 0.000 0.193 56 E C 0.522 177.190 176.600 0.113 0.000 1.057 56 E CA 0.050 56.534 56.400 0.140 0.000 0.866 56 E CB 0.068 29.899 29.700 0.218 0.000 0.916 56 E HN 0.566 nan 8.360 nan 0.000 0.500 57 A N 2.085 124.951 122.820 0.076 0.000 2.396 57 A HA 0.173 4.493 4.320 0.001 0.000 0.279 57 A C -1.812 175.786 177.584 0.023 0.000 1.165 57 A CA -1.213 50.851 52.037 0.046 0.000 0.824 57 A CB 0.276 19.299 19.000 0.038 0.000 1.100 57 A HN -0.074 nan 8.150 nan 0.000 0.516 58 P HA -0.077 nan 4.420 nan 0.000 0.213 58 P C 0.029 177.339 177.300 0.015 0.000 1.170 58 P CA 0.975 64.081 63.100 0.009 0.000 0.898 58 P CB 0.180 31.864 31.700 -0.027 0.000 0.787 59 L N -1.493 119.745 121.223 0.024 0.000 2.482 59 L HA 0.346 4.687 4.340 0.001 0.000 0.269 59 L C -1.350 175.560 176.870 0.067 0.000 0.967 59 L CA -0.738 54.127 54.840 0.041 0.000 0.851 59 L CB 2.043 44.136 42.059 0.056 0.000 1.242 59 L HN -0.377 nan 8.230 nan 0.000 0.404 60 V N 5.158 125.099 119.914 0.045 0.000 2.364 60 V HA 0.393 4.514 4.120 0.001 0.000 0.272 60 V C 0.519 176.675 176.094 0.103 0.000 1.036 60 V CA -0.174 62.169 62.300 0.070 0.000 0.880 60 V CB 1.204 33.036 31.823 0.016 0.000 0.991 60 V HN 0.861 nan 8.190 nan 0.000 0.460 61 E N 2.934 123.204 120.200 0.117 0.000 2.562 61 E HA 0.081 4.431 4.350 0.001 0.000 0.214 61 E C 0.271 176.935 176.600 0.107 0.000 0.979 61 E CA 0.065 56.529 56.400 0.107 0.000 1.002 61 E CB 0.430 30.171 29.700 0.068 0.000 1.048 61 E HN 0.867 nan 8.360 nan 0.000 0.488 62 N N -0.185 118.596 118.700 0.135 0.000 2.351 62 N HA -0.026 4.715 4.740 0.001 0.000 0.254 62 N C -0.898 174.734 175.510 0.204 0.000 1.241 62 N CA -0.396 52.728 53.050 0.123 0.000 0.883 62 N CB -0.257 38.278 38.487 0.079 0.000 1.202 62 N HN -0.011 nan 8.380 nan 0.000 0.512 63 Y N 1.606 121.989 120.300 0.139 0.000 2.434 63 Y HA 0.385 4.935 4.550 0.001 0.000 0.341 63 Y C 0.143 176.190 175.900 0.246 0.000 0.965 63 Y CA -1.564 56.654 58.100 0.196 0.000 1.205 63 Y CB 0.507 39.102 38.460 0.225 0.000 1.121 63 Y HN 0.050 nan 8.280 nan 0.000 0.507 64 L N 6.701 127.779 121.223 -0.242 0.000 2.706 64 L HA -0.049 4.292 4.340 0.001 0.000 0.282 64 L C 1.144 177.881 176.870 -0.221 0.000 1.219 64 L CA 2.237 56.955 54.840 -0.202 0.000 0.935 64 L CB -0.132 41.808 42.059 -0.199 0.000 1.204 64 L HN 1.127 nan 8.230 nan 0.000 0.491 65 G N 3.817 112.538 108.800 -0.132 0.000 2.278 65 G HA2 -0.255 3.705 3.960 0.001 0.000 0.210 65 G HA3 -0.255 3.705 3.960 0.001 0.000 0.210 65 G C -0.101 174.583 174.900 -0.361 0.000 1.000 65 G CA -0.429 44.517 45.100 -0.257 0.000 0.635 65 G HN 0.457 nan 8.290 nan 0.000 0.495 66 F N 1.842 121.811 119.950 0.032 0.000 2.403 66 F HA 0.563 5.090 4.527 0.001 0.000 0.355 66 F C 1.316 177.146 175.800 0.050 0.000 1.119 66 F CA -0.762 57.279 58.000 0.068 0.000 1.007 66 F CB 1.796 40.880 39.000 0.140 0.000 1.194 66 F HN -0.090 nan 8.300 nan 0.000 0.443 67 K N 0.699 121.193 120.400 0.156 0.000 2.097 67 K HA -0.032 4.288 4.320 0.001 0.000 0.205 67 K C 0.371 177.042 176.600 0.120 0.000 1.050 67 K CA 0.985 57.333 56.287 0.102 0.000 0.938 67 K CB 0.126 32.658 32.500 0.053 0.000 0.718 67 K HN 0.418 nan 8.250 nan 0.000 0.442 68 S N 0.061 115.848 115.700 0.146 0.000 2.584 68 S HA 0.412 4.882 4.470 0.001 0.000 0.282 68 S C -1.749 172.917 174.600 0.110 0.000 1.138 68 S CA -0.823 57.445 58.200 0.113 0.000 0.987 68 S CB 0.532 63.778 63.200 0.076 0.000 1.137 68 S HN 0.232 nan 8.310 nan 0.000 0.457 69 I N 4.860 125.473 120.570 0.072 0.000 2.644 69 I HA 0.543 4.714 4.170 0.001 0.000 0.291 69 I C -0.733 175.357 176.117 -0.045 0.000 1.180 69 I CA -0.838 60.467 61.300 0.008 0.000 1.040 69 I CB 1.877 39.841 38.000 -0.060 0.000 1.255 69 I HN 0.435 nan 8.210 nan 0.000 0.422 70 V N 7.503 127.393 119.914 -0.039 0.000 2.673 70 V HA 0.060 4.180 4.120 0.001 0.000 0.303 70 V C 1.595 177.633 176.094 -0.094 0.000 1.046 70 V CA 1.100 63.376 62.300 -0.041 0.000 1.126 70 V CB 0.878 32.687 31.823 -0.023 0.000 0.934 70 V HN 1.041 nan 8.190 nan 0.000 0.487 71 G N 3.857 112.613 108.800 -0.072 0.000 2.553 71 G HA2 -0.301 3.659 3.960 0.001 0.000 0.218 71 G HA3 -0.301 3.659 3.960 0.001 0.000 0.218 71 G C 1.783 176.610 174.900 -0.121 0.000 1.195 71 G CA 1.342 46.382 45.100 -0.101 0.000 0.779 71 G HN 0.905 nan 8.290 nan 0.000 0.577 72 S N 0.640 116.302 115.700 -0.063 0.000 2.374 72 S HA -0.149 4.321 4.470 0.001 0.000 0.227 72 S C 2.023 176.562 174.600 -0.101 0.000 1.037 72 S CA 1.862 60.030 58.200 -0.053 0.000 1.024 72 S CB -0.315 62.875 63.200 -0.018 0.000 0.861 72 S HN 0.390 nan 8.310 nan 0.000 0.456 73 E N 1.264 121.394 120.200 -0.115 0.000 2.072 73 E HA -0.015 4.335 4.350 0.001 0.000 0.191 73 E C 2.094 178.545 176.600 -0.248 0.000 0.985 73 E CA 0.875 57.194 56.400 -0.135 0.000 0.801 73 E CB -0.723 28.918 29.700 -0.098 0.000 0.750 73 E HN 0.522 nan 8.360 nan 0.000 0.452 74 L N 0.995 121.990 121.223 -0.380 0.000 2.046 74 L HA -0.048 4.292 4.340 0.001 0.000 0.208 74 L C 2.164 178.521 176.870 -0.854 0.000 1.077 74 L CA 1.995 56.400 54.840 -0.724 0.000 0.747 74 L CB -0.775 40.755 42.059 -0.882 0.000 0.896 74 L HN 0.048 nan 8.230 nan 0.000 0.432 75 A N -0.588 121.925 122.820 -0.512 0.000 1.972 75 A HA -0.271 4.049 4.320 0.001 0.000 0.219 75 A C 2.453 179.928 177.584 -0.181 0.000 1.169 75 A CA 1.950 53.830 52.037 -0.262 0.000 0.635 75 A CB -0.631 18.348 19.000 -0.034 0.000 0.810 75 A HN 0.535 nan 8.150 nan 0.000 0.446 76 K N -0.221 120.074 120.400 -0.176 0.000 2.026 76 K HA -0.087 4.233 4.320 0.001 0.000 0.208 76 K C 1.857 178.385 176.600 -0.119 0.000 1.048 76 K CA 1.467 57.686 56.287 -0.113 0.000 0.929 76 K CB -0.319 32.130 32.500 -0.085 0.000 0.713 76 K HN 0.488 nan 8.250 nan 0.000 0.439 77 L N 0.240 121.368 121.223 -0.158 0.000 2.046 77 L HA -0.169 4.172 4.340 0.001 0.000 0.208 77 L C 2.413 179.317 176.870 0.057 0.000 1.077 77 L CA 0.842 55.649 54.840 -0.055 0.000 0.747 77 L CB -0.509 41.516 42.059 -0.056 0.000 0.896 77 L HN 0.126 nan 8.230 nan 0.000 0.432 78 F N 0.579 120.424 119.950 -0.176 0.000 2.046 78 F HA -0.221 4.306 4.527 0.001 0.000 0.297 78 F C 2.710 178.100 175.800 -0.684 0.000 1.123 78 F CA 1.000 58.816 58.000 -0.308 0.000 1.199 78 F CB -1.426 37.386 39.000 -0.313 0.000 0.972 78 F HN 0.028 nan 8.300 nan 0.000 0.474 79 A N 0.133 122.528 122.820 -0.708 0.000 1.883 79 A HA -0.211 4.110 4.320 0.001 0.000 0.217 79 A C 2.013 179.437 177.584 -0.267 0.000 1.186 79 A CA 2.121 53.663 52.037 -0.825 0.000 0.624 79 A CB -0.951 17.834 19.000 -0.359 0.000 0.822 79 A HN 0.340 nan 8.150 nan 0.000 0.444 80 D N -1.638 118.700 120.400 -0.104 0.000 2.178 80 D HA -0.147 4.494 4.640 0.001 0.000 0.201 80 D C 1.677 178.038 176.300 0.100 0.000 0.980 80 D CA 1.489 55.492 54.000 0.005 0.000 0.842 80 D CB -0.536 40.271 40.800 0.012 0.000 0.948 80 D HN 0.826 nan 8.370 nan 0.000 0.472 81 H N 0.157 119.227 119.070 -0.001 0.000 2.333 81 H HA 0.022 4.579 4.556 0.001 0.000 0.302 81 H C 1.975 177.401 175.328 0.164 0.000 1.075 81 H CA 1.147 57.252 56.048 0.094 0.000 1.348 81 H CB 0.313 30.138 29.762 0.106 0.000 1.393 81 H HN 0.083 nan 8.280 nan 0.000 0.509 82 A N 1.041 123.912 122.820 0.084 0.000 1.969 82 A HA -0.062 4.259 4.320 0.001 0.000 0.218 82 A C 2.540 180.250 177.584 0.211 0.000 1.169 82 A CA 1.185 53.287 52.037 0.109 0.000 0.635 82 A CB -0.936 18.145 19.000 0.136 0.000 0.810 82 A HN 0.606 nan 8.150 nan 0.000 0.445 83 A N 0.596 123.497 122.820 0.134 0.000 1.986 83 A HA -0.222 4.099 4.320 0.001 0.000 0.220 83 A C 1.701 179.342 177.584 0.094 0.000 1.171 83 A CA 1.769 53.873 52.037 0.112 0.000 0.640 83 A CB -0.621 18.420 19.000 0.067 0.000 0.811 83 A HN 0.546 nan 8.150 nan 0.000 0.451 84 N N -1.792 116.956 118.700 0.080 0.000 2.571 84 N HA -0.027 4.714 4.740 0.001 0.000 0.189 84 N C 0.196 175.502 175.510 -0.340 0.000 1.154 84 N CA 0.976 53.938 53.050 -0.147 0.000 0.907 84 N CB -0.145 38.176 38.487 -0.277 0.000 0.977 84 N HN 0.739 nan 8.380 nan 0.000 0.449 85 Y N -1.309 119.028 120.300 0.061 0.000 2.476 85 Y HA 0.516 5.067 4.550 0.001 0.000 0.261 85 Y C 0.650 176.600 175.900 0.084 0.000 1.077 85 Y CA -0.427 57.709 58.100 0.061 0.000 1.240 85 Y CB 0.690 39.167 38.460 0.029 0.000 1.317 85 Y HN -0.097 nan 8.280 nan 0.000 0.540 86 A N 0.242 123.197 122.820 0.226 0.000 2.594 86 A HA 0.795 5.115 4.320 0.001 0.000 0.291 86 A C -0.994 176.666 177.584 0.126 0.000 1.105 86 A CA -0.549 51.588 52.037 0.166 0.000 0.694 86 A CB 0.637 19.714 19.000 0.128 0.000 1.291 86 A HN -0.002 nan 8.150 nan 0.000 0.410 87 K N 1.022 121.474 120.400 0.086 0.000 2.248 87 K HA 0.650 4.970 4.320 0.001 0.000 0.281 87 K C -0.663 175.945 176.600 0.014 0.000 1.054 87 K CA -0.163 56.170 56.287 0.077 0.000 0.903 87 K CB 0.016 32.593 32.500 0.129 0.000 1.077 87 K HN 0.589 nan 8.250 nan 0.000 0.474 88 I N 3.701 124.305 120.570 0.056 0.000 2.297 88 I HA 0.260 4.430 4.170 0.001 0.000 0.291 88 I C 0.296 176.428 176.117 0.025 0.000 1.033 88 I CA -0.921 60.408 61.300 0.049 0.000 1.253 88 I CB 1.273 39.346 38.000 0.123 0.000 1.396 88 I HN 0.477 nan 8.210 nan 0.000 0.476 89 R N 6.457 126.940 120.500 -0.028 0.000 2.565 89 R HA 0.282 4.622 4.340 0.001 0.000 0.286 89 R C -0.219 176.063 176.300 -0.030 0.000 1.256 89 R CA -0.315 55.774 56.100 -0.017 0.000 1.238 89 R CB 0.011 30.279 30.300 -0.053 0.000 1.153 89 R HN 0.623 nan 8.270 nan 0.000 0.553 90 E N -0.183 120.020 120.200 0.004 0.000 2.383 90 E HA 0.232 4.582 4.350 0.001 0.000 0.264 90 E C 0.792 177.391 176.600 -0.003 0.000 1.050 90 E CA 0.315 56.715 56.400 -0.000 0.000 0.896 90 E CB 0.675 30.389 29.700 0.025 0.000 0.982 90 E HN 0.687 nan 8.360 nan 0.000 0.424 91 G N 1.347 110.138 108.800 -0.015 0.000 2.159 91 G HA2 -0.266 3.694 3.960 0.001 0.000 0.256 91 G HA3 -0.266 3.694 3.960 0.001 0.000 0.256 91 G C -0.057 174.830 174.900 -0.022 0.000 0.977 91 G CA 0.209 45.303 45.100 -0.010 0.000 0.652 91 G HN 0.485 nan 8.290 nan 0.000 0.531 92 V N 0.901 120.783 119.914 -0.054 0.000 2.313 92 V HA 0.678 4.798 4.120 0.001 0.000 0.278 92 V C 0.162 176.175 176.094 -0.135 0.000 1.017 92 V CA -0.392 61.863 62.300 -0.075 0.000 0.823 92 V CB 1.382 33.147 31.823 -0.096 0.000 1.010 92 V HN 0.372 nan 8.190 nan 0.000 0.443 93 E N 5.142 125.274 120.200 -0.113 0.000 2.227 93 E HA 0.479 4.829 4.350 0.001 0.000 0.282 93 E C -1.021 175.463 176.600 -0.193 0.000 1.015 93 E CA -0.595 55.711 56.400 -0.157 0.000 0.823 93 E CB 1.866 31.503 29.700 -0.105 0.000 1.081 93 E HN 0.609 nan 8.360 nan 0.000 0.396 94 V N 5.829 125.547 119.914 -0.326 0.000 2.546 94 V HA 0.202 4.323 4.120 0.001 0.000 0.284 94 V C 1.105 177.024 176.094 -0.291 0.000 1.050 94 V CA -0.080 62.003 62.300 -0.363 0.000 0.981 94 V CB 1.258 32.722 31.823 -0.598 0.000 0.990 94 V HN 0.798 nan 8.190 nan 0.000 0.474 95 R N 2.230 122.669 120.500 -0.102 0.000 2.394 95 R HA 0.283 4.623 4.340 0.001 0.000 0.220 95 R C 0.293 176.671 176.300 0.130 0.000 0.887 95 R CA 0.505 56.623 56.100 0.030 0.000 1.034 95 R CB 0.850 31.162 30.300 0.020 0.000 1.179 95 R HN 0.764 nan 8.270 nan 0.000 0.561 96 S N 0.080 115.848 115.700 0.113 0.000 2.595 96 S HA 0.549 5.019 4.470 0.001 0.000 0.270 96 S C -1.190 173.488 174.600 0.130 0.000 1.145 96 S CA -0.935 57.356 58.200 0.152 0.000 0.825 96 S CB 1.660 64.912 63.200 0.087 0.000 1.107 96 S HN 0.073 nan 8.310 nan 0.000 0.461 97 I N 0.866 121.520 120.570 0.141 0.000 2.586 97 I HA 0.497 4.667 4.170 0.001 0.000 0.288 97 I C -1.003 175.207 176.117 0.155 0.000 1.147 97 I CA -0.448 60.935 61.300 0.138 0.000 1.047 97 I CB 2.264 40.339 38.000 0.126 0.000 1.244 97 I HN 0.606 nan 8.210 nan 0.000 0.429 98 K N 5.540 126.049 120.400 0.180 0.000 2.482 98 K HA 0.399 4.719 4.320 0.001 0.000 0.251 98 K C -0.877 175.815 176.600 0.153 0.000 0.936 98 K CA -1.068 55.311 56.287 0.153 0.000 0.791 98 K CB 2.478 35.019 32.500 0.069 0.000 1.213 98 K HN 0.399 nan 8.250 nan 0.000 0.428 99 K N 1.322 121.756 120.400 0.056 0.000 2.258 99 K HA 0.245 4.566 4.320 0.001 0.000 0.264 99 K C -0.408 176.031 176.600 -0.268 0.000 1.007 99 K CA -0.007 56.043 56.287 -0.394 0.000 0.941 99 K CB 0.859 33.053 32.500 -0.510 0.000 0.966 99 K HN 0.703 nan 8.250 nan 0.000 0.480 100 T N -3.687 110.659 114.554 -0.347 0.000 2.868 100 T HA 0.404 4.754 4.350 0.001 0.000 0.306 100 T C -0.246 174.332 174.700 -0.204 0.000 1.224 100 T CA -0.651 61.337 62.100 -0.186 0.000 1.012 100 T CB 1.038 69.850 68.868 -0.094 0.000 1.221 100 T HN 0.650 nan 8.240 nan 0.000 0.499 101 Q N 0.073 119.798 119.800 -0.126 0.000 2.546 101 Q HA 0.487 4.828 4.340 0.001 0.000 0.237 101 Q C 1.148 177.093 176.000 -0.091 0.000 1.333 101 Q CA 0.174 55.914 55.803 -0.106 0.000 0.877 101 Q CB -1.294 27.404 28.738 -0.066 0.000 1.629 101 Q HN 2.295 nan 8.270 nan 0.000 0.549 102 G N -0.976 107.750 108.800 -0.124 0.000 2.731 102 G HA2 0.480 4.440 3.960 0.001 0.000 0.219 102 G HA3 0.480 4.440 3.960 0.001 0.000 0.219 102 G C 0.679 175.516 174.900 -0.104 0.000 0.989 102 G CA 0.768 45.815 45.100 -0.087 0.000 0.871 102 G HN 2.083 nan 8.290 nan 0.000 0.591 103 G N -0.715 107.957 108.800 -0.212 0.000 2.254 103 G HA2 0.426 4.386 3.960 0.001 0.000 0.193 103 G HA3 0.426 4.386 3.960 0.001 0.000 0.193 103 G C -0.844 173.784 174.900 -0.453 0.000 1.233 103 G CA 0.061 45.047 45.100 -0.190 0.000 1.290 103 G HN 1.056 nan 8.290 nan 0.000 0.517 104 F N 0.515 120.459 119.950 -0.009 0.000 2.662 104 F HA 0.665 5.192 4.527 0.000 0.000 0.312 104 F C -1.139 174.659 175.800 -0.003 0.000 1.113 104 F CA -0.638 57.362 58.000 -0.001 0.000 0.951 104 F CB 2.372 41.374 39.000 0.003 0.000 1.344 104 F HN 0.368 nan 8.300 nan 0.000 0.462 105 D N 1.354 121.853 120.400 0.165 0.000 2.391 105 D HA 0.535 5.176 4.640 0.001 0.000 0.245 105 D C -0.930 175.392 176.300 0.037 0.000 1.069 105 D CA -0.151 53.850 54.000 0.002 0.000 0.831 105 D CB 1.453 42.221 40.800 -0.054 0.000 1.204 105 D HN 0.172 nan 8.370 nan 0.000 0.503 106 I N 3.034 123.608 120.570 0.006 0.000 2.361 106 I HA 0.168 4.338 4.170 0.001 0.000 0.282 106 I C 0.074 176.213 176.117 0.036 0.000 1.075 106 I CA -0.719 60.599 61.300 0.030 0.000 1.205 106 I CB 0.207 38.222 38.000 0.025 0.000 1.406 106 I HN 0.202 nan 8.210 nan 0.000 0.481 107 E N 4.376 124.589 120.200 0.022 0.000 2.366 107 E HA 0.229 4.580 4.350 0.001 0.000 0.266 107 E C 0.702 177.316 176.600 0.023 0.000 1.015 107 E CA 0.106 56.523 56.400 0.027 0.000 0.906 107 E CB 1.032 30.746 29.700 0.024 0.000 0.979 107 E HN 0.664 nan 8.360 nan 0.000 0.443 108 T N -0.983 113.602 114.554 0.052 0.000 2.858 108 T HA 0.270 4.620 4.350 0.001 0.000 0.285 108 T C 0.796 175.514 174.700 0.030 0.000 1.052 108 T CA -0.864 61.253 62.100 0.027 0.000 1.009 108 T CB 0.880 69.789 68.868 0.068 0.000 1.241 108 T HN 0.324 nan 8.240 nan 0.000 0.542 109 N N -0.177 118.530 118.700 0.011 0.000 2.383 109 N HA -0.008 4.732 4.740 0.001 0.000 0.192 109 N C 0.371 175.903 175.510 0.037 0.000 1.141 109 N CA 0.257 53.316 53.050 0.014 0.000 0.851 109 N CB -0.096 38.388 38.487 -0.005 0.000 0.976 109 N HN 0.744 nan 8.380 nan 0.000 0.465 110 D N -0.567 119.876 120.400 0.072 0.000 2.855 110 D HA 0.019 4.660 4.640 0.001 0.000 0.257 110 D C -0.108 176.245 176.300 0.087 0.000 1.542 110 D CA 0.286 54.346 54.000 0.101 0.000 1.164 110 D CB 0.693 41.608 40.800 0.192 0.000 1.004 110 D HN -0.002 nan 8.370 nan 0.000 0.293 111 D N -1.443 119.026 120.400 0.115 0.000 3.125 111 D HA 0.228 4.868 4.640 0.001 0.000 0.156 111 D C -0.931 175.409 176.300 0.066 0.000 1.251 111 D CA 0.350 54.381 54.000 0.052 0.000 1.553 111 D CB 1.391 42.183 40.800 -0.012 0.000 1.393 111 D HN 0.215 nan 8.370 nan 0.000 0.179 112 T N 0.097 114.663 114.554 0.019 0.000 3.193 112 T HA 0.444 4.794 4.350 0.001 0.000 0.332 112 T C -1.476 173.189 174.700 -0.058 0.000 1.208 112 T CA -0.436 61.675 62.100 0.019 0.000 1.080 112 T CB 1.159 70.004 68.868 -0.038 0.000 1.180 112 T HN 0.059 nan 8.240 nan 0.000 0.469 113 Y N 1.484 121.734 120.300 -0.083 0.000 2.487 113 Y HA 0.630 5.181 4.550 0.001 0.000 0.337 113 Y C 0.257 176.075 175.900 -0.136 0.000 1.076 113 Y CA -0.797 57.328 58.100 0.042 0.000 1.115 113 Y CB 1.338 39.844 38.460 0.076 0.000 1.235 113 Y HN 0.646 nan 8.280 nan 0.000 0.468 114 H N 0.491 119.715 119.070 0.257 0.000 2.609 114 H HA 0.814 5.371 4.556 0.001 0.000 0.344 114 H C -0.969 174.493 175.328 0.224 0.000 1.040 114 H CA -0.933 55.229 56.048 0.190 0.000 1.216 114 H CB 1.484 31.309 29.762 0.105 0.000 1.529 114 H HN 0.754 nan 8.280 nan 0.000 0.519 115 A N 1.924 124.923 122.820 0.299 0.000 2.515 115 A HA 0.453 4.773 4.320 0.001 0.000 0.296 115 A C 0.197 177.899 177.584 0.197 0.000 1.094 115 A CA -0.935 51.251 52.037 0.249 0.000 0.718 115 A CB 1.475 20.602 19.000 0.210 0.000 1.307 115 A HN 0.766 nan 8.150 nan 0.000 0.408 116 K N -0.538 119.894 120.400 0.053 0.000 2.262 116 K HA 0.160 4.481 4.320 0.001 0.000 0.200 116 K C -0.861 175.511 176.600 -0.380 0.000 1.049 116 K CA 1.148 57.295 56.287 -0.232 0.000 0.979 116 K CB 0.075 32.299 32.500 -0.460 0.000 0.773 116 K HN 0.610 nan 8.250 nan 0.000 0.474 117 Y N -0.760 119.647 120.300 0.177 0.000 2.553 117 Y HA 0.474 5.024 4.550 0.001 0.000 0.347 117 Y C -0.692 175.161 175.900 -0.079 0.000 1.019 117 Y CA -1.382 56.757 58.100 0.064 0.000 1.032 117 Y CB 2.006 40.450 38.460 -0.027 0.000 1.284 117 Y HN -0.355 nan 8.280 nan 0.000 0.466 118 V N 4.128 124.024 119.914 -0.031 0.000 2.841 118 V HA 0.675 4.795 4.120 0.001 0.000 0.310 118 V C -1.491 174.600 176.094 -0.004 0.000 1.090 118 V CA -0.838 61.395 62.300 -0.111 0.000 0.930 118 V CB 1.883 33.516 31.823 -0.318 0.000 1.014 118 V HN 0.686 nan 8.190 nan 0.000 0.425 119 I N 7.031 127.595 120.570 -0.009 0.000 2.410 119 I HA 0.470 4.641 4.170 0.001 0.000 0.286 119 I C -0.563 175.543 176.117 -0.018 0.000 1.009 119 I CA -0.427 60.888 61.300 0.024 0.000 1.111 119 I CB 1.874 39.873 38.000 -0.002 0.000 1.262 119 I HN 0.441 nan 8.210 nan 0.000 0.443 120 I N 6.076 126.651 120.570 0.008 0.000 2.301 120 I HA 0.164 4.335 4.170 0.001 0.000 0.292 120 I C 0.370 176.499 176.117 0.020 0.000 1.046 120 I CA 0.077 61.396 61.300 0.032 0.000 1.282 120 I CB 0.922 38.972 38.000 0.084 0.000 1.409 120 I HN 0.611 nan 8.210 nan 0.000 0.484 121 T N -0.425 114.119 114.554 -0.017 0.000 3.630 121 T HA 0.101 4.451 4.350 0.001 0.000 0.238 121 T C 0.786 175.458 174.700 -0.047 0.000 1.195 121 T CA -0.498 61.580 62.100 -0.037 0.000 1.433 121 T CB -0.056 68.760 68.868 -0.087 0.000 0.940 121 T HN 0.641 nan 8.240 nan 0.000 0.641 122 T N -1.519 113.042 114.554 0.012 0.000 3.169 122 T HA 0.480 4.830 4.350 0.001 0.000 0.250 122 T C 1.658 176.358 174.700 0.001 0.000 1.111 122 T CA 0.347 62.455 62.100 0.013 0.000 1.010 122 T CB -0.611 68.345 68.868 0.146 0.000 0.984 122 T HN 1.133 nan 8.240 nan 0.000 0.537 123 G N 1.864 110.666 108.800 0.004 0.000 2.602 123 G HA2 -0.195 3.766 3.960 0.001 0.000 0.306 123 G HA3 -0.195 3.766 3.960 0.001 0.000 0.306 123 G C 0.155 175.051 174.900 -0.006 0.000 1.301 123 G CA 1.010 46.115 45.100 0.009 0.000 0.974 123 G HN 1.470 nan 8.290 nan 0.000 0.547 124 T N -4.358 110.176 114.554 -0.032 0.000 2.804 124 T HA 0.769 5.119 4.350 0.001 0.000 0.290 124 T C -0.310 174.295 174.700 -0.158 0.000 1.099 124 T CA 0.423 62.476 62.100 -0.078 0.000 1.011 124 T CB 2.050 70.903 68.868 -0.025 0.000 1.291 124 T HN 1.194 nan 8.240 nan 0.000 0.523 125 T N 0.766 115.201 114.554 -0.198 0.000 2.924 125 T HA 0.488 4.838 4.350 0.001 0.000 0.291 125 T C -0.832 173.684 174.700 -0.306 0.000 1.045 125 T CA -0.758 61.159 62.100 -0.305 0.000 1.015 125 T CB 0.795 69.526 68.868 -0.228 0.000 1.103 125 T HN 0.661 nan 8.240 nan 0.000 0.496 126 H N 1.588 120.575 119.070 -0.139 0.000 2.848 126 H HA 0.199 4.755 4.556 0.001 0.000 0.317 126 H C 0.374 175.531 175.328 -0.285 0.000 1.046 126 H CA 0.026 55.987 56.048 -0.145 0.000 1.470 126 H CB 0.614 30.294 29.762 -0.138 0.000 1.483 126 H HN 0.438 nan 8.280 nan 0.000 0.548 127 K N 3.028 123.406 120.400 -0.037 0.000 2.237 127 K HA 0.054 4.374 4.320 0.001 0.000 0.270 127 K C -0.253 176.309 176.600 -0.064 0.000 1.015 127 K CA -0.489 55.745 56.287 -0.088 0.000 0.949 127 K CB 0.570 33.074 32.500 0.006 0.000 0.976 127 K HN 0.568 nan 8.250 nan 0.000 0.472 128 H N 3.295 122.375 119.070 0.016 0.000 2.488 128 H HA 0.071 4.628 4.556 0.001 0.000 0.347 128 H C 0.928 176.302 175.328 0.077 0.000 1.174 128 H CA -0.270 55.827 56.048 0.081 0.000 1.307 128 H CB 1.623 31.379 29.762 -0.009 0.000 1.517 128 H HN 0.612 nan 8.280 nan 0.000 0.554 129 L N 1.116 122.491 121.223 0.253 0.000 2.095 129 L HA 0.032 4.372 4.340 0.001 0.000 0.204 129 L C 0.811 177.717 176.870 0.060 0.000 1.080 129 L CA 1.272 56.178 54.840 0.109 0.000 0.759 129 L CB -0.091 42.013 42.059 0.076 0.000 0.914 129 L HN 1.022 nan 8.230 nan 0.000 0.439 130 G N 0.577 109.412 108.800 0.057 0.000 2.248 130 G HA2 -0.197 3.763 3.960 0.001 0.000 0.252 130 G HA3 -0.197 3.763 3.960 0.001 0.000 0.252 130 G C -0.184 174.720 174.900 0.007 0.000 1.085 130 G CA 0.224 45.333 45.100 0.015 0.000 0.845 130 G HN 0.454 nan 8.290 nan 0.000 0.494 131 V N -3.455 116.466 119.914 0.012 0.000 2.914 131 V HA 0.806 4.927 4.120 0.001 0.000 0.314 131 V C 0.686 176.790 176.094 0.018 0.000 1.084 131 V CA -1.472 60.837 62.300 0.014 0.000 0.963 131 V CB 1.863 33.698 31.823 0.019 0.000 1.025 131 V HN 0.519 nan 8.190 nan 0.000 0.432 132 K N 1.539 121.952 120.400 0.020 0.000 2.491 132 K HA 0.344 4.664 4.320 0.001 0.000 0.279 132 K C 1.205 177.839 176.600 0.057 0.000 1.026 132 K CA 1.471 57.777 56.287 0.032 0.000 1.070 132 K CB -0.176 32.341 32.500 0.028 0.000 0.887 132 K HN 1.854 nan 8.250 nan 0.000 0.481 133 G N 3.096 111.953 108.800 0.095 0.000 2.213 133 G HA2 -0.297 3.663 3.960 0.001 0.000 0.236 133 G HA3 -0.297 3.663 3.960 0.001 0.000 0.236 133 G C 0.742 175.768 174.900 0.210 0.000 0.991 133 G CA 0.420 45.643 45.100 0.204 0.000 0.629 133 G HN 0.777 nan 8.290 nan 0.000 0.517 134 E N 1.127 121.388 120.200 0.101 0.000 2.046 134 E HA -0.068 4.282 4.350 0.001 0.000 0.190 134 E C 2.731 179.388 176.600 0.095 0.000 0.982 134 E CA 1.964 58.417 56.400 0.089 0.000 0.800 134 E CB -0.155 29.570 29.700 0.043 0.000 0.756 134 E HN 0.707 nan 8.360 nan 0.000 0.449 135 S N 0.409 116.119 115.700 0.017 0.000 2.355 135 S HA -0.211 4.259 4.470 0.001 0.000 0.222 135 S C 2.077 176.702 174.600 0.042 0.000 1.031 135 S CA 1.241 59.427 58.200 -0.024 0.000 0.993 135 S CB -0.432 62.721 63.200 -0.079 0.000 0.859 135 S HN 0.377 nan 8.310 nan 0.000 0.453 136 E N 0.512 120.722 120.200 0.017 0.000 2.070 136 E HA -0.199 4.151 4.350 0.001 0.000 0.197 136 E C 0.853 177.325 176.600 -0.214 0.000 1.004 136 E CA 1.341 57.678 56.400 -0.105 0.000 0.805 136 E CB -0.232 29.380 29.700 -0.147 0.000 0.744 136 E HN 0.780 nan 8.360 nan 0.000 0.451 137 Y N -0.627 119.704 120.300 0.051 0.000 2.495 137 Y HA 0.118 4.668 4.550 0.001 0.000 0.293 137 Y C -0.062 175.878 175.900 0.067 0.000 1.186 137 Y CA -0.596 57.526 58.100 0.035 0.000 1.266 137 Y CB -0.023 38.433 38.460 -0.006 0.000 1.101 137 Y HN 0.023 nan 8.280 nan 0.000 0.517 138 F N 1.251 121.231 119.950 0.050 0.000 2.541 138 F HA 0.405 4.933 4.527 0.001 0.000 0.378 138 F C 1.231 177.055 175.800 0.041 0.000 1.068 138 F CA 0.455 58.491 58.000 0.059 0.000 1.199 138 F CB 0.306 39.346 39.000 0.066 0.000 1.091 138 F HN 0.305 nan 8.300 nan 0.000 0.555 139 G N 4.317 112.776 108.800 -0.568 0.000 2.159 139 G HA2 -0.344 3.616 3.960 0.001 0.000 0.256 139 G HA3 -0.344 3.616 3.960 0.001 0.000 0.256 139 G C 0.593 175.395 174.900 -0.163 0.000 0.977 139 G CA 0.425 45.258 45.100 -0.446 0.000 0.652 139 G HN 0.609 nan 8.290 nan 0.000 0.531 140 K N -0.499 119.867 120.400 -0.057 0.000 2.564 140 K HA 0.549 4.869 4.320 0.001 0.000 0.205 140 K C 1.316 177.986 176.600 0.116 0.000 1.053 140 K CA 0.681 57.002 56.287 0.057 0.000 1.072 140 K CB 0.789 33.355 32.500 0.111 0.000 0.822 140 K HN 1.199 nan 8.250 nan 0.000 0.497 141 G N -0.603 108.221 108.800 0.039 0.000 2.273 141 G HA2 -0.165 3.795 3.960 0.001 0.000 0.162 141 G HA3 -0.165 3.795 3.960 0.001 0.000 0.162 141 G C -0.019 174.766 174.900 -0.192 0.000 1.006 141 G CA -0.419 44.702 45.100 0.034 0.000 0.704 141 G HN 0.176 nan 8.290 nan 0.000 0.487 142 T N 0.956 115.398 114.554 -0.187 0.000 2.807 142 T HA 0.725 5.076 4.350 0.001 0.000 0.279 142 T C -0.417 174.069 174.700 -0.356 0.000 0.993 142 T CA 0.332 62.255 62.100 -0.296 0.000 0.970 142 T CB 1.903 70.720 68.868 -0.086 0.000 0.950 142 T HN 0.776 nan 8.240 nan 0.000 0.441 143 S N 1.589 116.922 115.700 -0.611 0.000 2.556 143 S HA 0.540 5.010 4.470 0.001 0.000 0.271 143 S C -1.194 173.104 174.600 -0.504 0.000 1.135 143 S CA -0.618 57.325 58.200 -0.428 0.000 0.858 143 S CB 0.932 63.867 63.200 -0.441 0.000 1.114 143 S HN 0.642 nan 8.310 nan 0.000 0.468 144 Y N 1.064 121.302 120.300 -0.103 0.000 2.584 144 Y HA 0.425 4.975 4.550 0.001 0.000 0.254 144 Y C 0.717 176.343 175.900 -0.456 0.000 1.177 144 Y CA -0.550 57.327 58.100 -0.372 0.000 1.216 144 Y CB 0.788 39.024 38.460 -0.373 0.000 1.172 144 Y HN 0.612 nan 8.280 nan 0.000 0.529 145 C N 1.129 120.497 119.300 0.113 0.000 2.781 145 C HA 0.368 4.828 4.460 0.001 0.000 0.348 145 C C 1.596 176.828 174.990 0.403 0.000 1.051 145 C CA -0.160 58.998 59.018 0.233 0.000 1.347 145 C CB -0.679 27.183 27.740 0.203 0.000 1.846 145 C HN 0.538 nan 8.230 nan 0.000 0.473 146 S N 2.878 118.762 115.700 0.306 0.000 2.382 146 S HA -0.197 4.273 4.470 0.001 0.000 0.228 146 S C 1.600 176.246 174.600 0.076 0.000 1.027 146 S CA 2.225 60.348 58.200 -0.129 0.000 0.991 146 S CB -0.730 62.279 63.200 -0.318 0.000 0.823 146 S HN 1.145 nan 8.310 nan 0.000 0.469 147 T N -1.380 113.263 114.554 0.149 0.000 2.995 147 T HA 0.041 4.392 4.350 0.001 0.000 0.269 147 T C 1.881 176.705 174.700 0.207 0.000 1.091 147 T CA 0.926 63.120 62.100 0.157 0.000 1.128 147 T CB -1.092 67.848 68.868 0.121 0.000 0.891 147 T HN 0.555 nan 8.240 nan 0.000 0.492 148 C N 1.803 121.254 119.300 0.251 0.000 2.522 148 C HA 0.165 4.625 4.460 0.001 0.000 0.280 148 C C 1.778 177.006 174.990 0.397 0.000 1.303 148 C CA 0.194 59.377 59.018 0.274 0.000 1.709 148 C CB -0.440 27.448 27.740 0.246 0.000 2.071 148 C HN 0.579 nan 8.230 nan 0.000 0.492 149 D N 0.085 120.730 120.400 0.409 0.000 2.513 149 D HA 0.132 4.772 4.640 0.001 0.000 0.222 149 D C 1.775 178.291 176.300 0.360 0.000 1.210 149 D CA 0.425 54.608 54.000 0.305 0.000 0.825 149 D CB -0.268 40.693 40.800 0.269 0.000 1.037 149 D HN 0.485 nan 8.370 nan 0.000 0.506 150 G N 1.369 110.416 108.800 0.411 0.000 2.422 150 G HA2 -0.324 3.636 3.960 0.001 0.000 0.218 150 G HA3 -0.324 3.636 3.960 0.001 0.000 0.218 150 G C 1.536 176.698 174.900 0.437 0.000 1.146 150 G CA 1.003 46.364 45.100 0.435 0.000 0.769 150 G HN 0.417 nan 8.290 nan 0.000 0.547 151 Y N 0.749 121.128 120.300 0.131 0.000 2.151 151 Y HA -0.083 4.467 4.550 0.001 0.000 0.284 151 Y C 2.319 178.176 175.900 -0.072 0.000 1.166 151 Y CA 1.035 59.078 58.100 -0.096 0.000 1.163 151 Y CB -0.853 37.516 38.460 -0.152 0.000 0.974 151 Y HN 0.111 nan 8.280 nan 0.000 0.511 152 L N -0.982 119.589 121.223 -1.088 0.000 2.197 152 L HA -0.219 4.122 4.340 0.001 0.000 0.215 152 L C 1.050 177.354 176.870 -0.943 0.000 1.095 152 L CA 1.386 55.560 54.840 -1.111 0.000 0.764 152 L CB -0.623 40.568 42.059 -1.448 0.000 0.897 152 L HN 0.255 nan 8.230 nan 0.000 0.436 153 F N -0.645 119.320 119.950 0.024 0.000 2.647 153 F HA 0.201 4.729 4.527 0.001 0.000 0.300 153 F C 0.920 176.815 175.800 0.157 0.000 1.106 153 F CA -0.813 57.245 58.000 0.097 0.000 1.313 153 F CB -0.359 38.722 39.000 0.135 0.000 1.007 153 F HN -0.198 nan 8.300 nan 0.000 0.536 154 K N 0.370 120.919 120.400 0.249 0.000 2.489 154 K HA 0.239 4.559 4.320 0.001 0.000 0.278 154 K C 1.388 178.096 176.600 0.179 0.000 1.000 154 K CA 0.921 57.377 56.287 0.282 0.000 1.012 154 K CB 0.051 32.649 32.500 0.163 0.000 0.903 154 K HN 0.432 nan 8.250 nan 0.000 0.485 155 G N 1.878 110.779 108.800 0.168 0.000 2.196 155 G HA2 -0.284 3.677 3.960 0.001 0.000 0.268 155 G HA3 -0.284 3.677 3.960 0.001 0.000 0.268 155 G C 0.012 174.978 174.900 0.108 0.000 0.975 155 G CA 0.567 45.734 45.100 0.111 0.000 0.648 155 G HN 0.480 nan 8.290 nan 0.000 0.538 156 K N -0.490 120.002 120.400 0.152 0.000 2.288 156 K HA 0.636 4.957 4.320 0.001 0.000 0.234 156 K C 0.460 177.136 176.600 0.126 0.000 1.037 156 K CA -0.903 55.480 56.287 0.161 0.000 0.914 156 K CB 0.976 33.637 32.500 0.269 0.000 1.197 156 K HN 0.245 nan 8.250 nan 0.000 0.471 157 R N 0.514 121.068 120.500 0.091 0.000 2.407 157 R HA 0.437 4.778 4.340 0.001 0.000 0.303 157 R C -0.239 176.037 176.300 -0.040 0.000 0.981 157 R CA -0.739 55.375 56.100 0.023 0.000 0.905 157 R CB 1.278 31.582 30.300 0.006 0.000 1.099 157 R HN 0.448 nan 8.270 nan 0.000 0.459 158 V N -0.524 119.351 119.914 -0.065 0.000 3.007 158 V HA 0.737 4.858 4.120 0.001 0.000 0.311 158 V C -0.913 175.129 176.094 -0.086 0.000 1.120 158 V CA -0.929 61.298 62.300 -0.122 0.000 0.980 158 V CB 2.064 33.840 31.823 -0.079 0.000 1.033 158 V HN 0.494 nan 8.190 nan 0.000 0.429 159 V N 2.533 122.392 119.914 -0.092 0.000 2.531 159 V HA 0.728 4.848 4.120 0.001 0.000 0.301 159 V C -0.151 175.920 176.094 -0.039 0.000 1.034 159 V CA 0.259 62.510 62.300 -0.081 0.000 0.865 159 V CB 1.986 33.750 31.823 -0.099 0.000 0.995 159 V HN 1.142 nan 8.190 nan 0.000 0.424 160 T N 8.608 123.136 114.554 -0.043 0.000 2.743 160 T HA 0.543 4.893 4.350 0.001 0.000 0.292 160 T C -0.040 174.630 174.700 -0.049 0.000 0.972 160 T CA 0.007 62.113 62.100 0.011 0.000 0.967 160 T CB 0.465 69.328 68.868 -0.007 0.000 0.926 160 T HN 0.592 nan 8.240 nan 0.000 0.459 161 I N 3.213 123.770 120.570 -0.021 0.000 2.312 161 I HA 0.529 4.700 4.170 0.001 0.000 0.291 161 I C 0.860 176.985 176.117 0.013 0.000 1.031 161 I CA 0.034 61.306 61.300 -0.047 0.000 1.293 161 I CB 0.686 38.655 38.000 -0.053 0.000 1.403 161 I HN 0.874 nan 8.210 nan 0.000 0.484 162 G N 3.786 112.573 108.800 -0.022 0.000 3.435 162 G HA2 -0.010 3.951 3.960 0.001 0.000 0.683 162 G HA3 -0.010 3.951 3.960 0.001 0.000 0.683 162 G C 0.038 174.932 174.900 -0.009 0.000 1.189 162 G CA -0.491 44.629 45.100 0.034 0.000 1.069 162 G HN 0.988 nan 8.290 nan 0.000 0.508 163 G N 0.721 109.502 108.800 -0.031 0.000 3.702 163 G HA2 0.643 4.603 3.960 0.001 0.000 0.288 163 G HA3 0.643 4.603 3.960 0.001 0.000 0.288 163 G C 0.952 175.978 174.900 0.211 0.000 1.193 163 G CA 0.924 46.026 45.100 0.004 0.000 0.952 163 G HN 1.253 nan 8.290 nan 0.000 0.544 164 G N 0.091 108.972 108.800 0.135 0.000 2.553 164 G HA2 0.166 4.126 3.960 0.001 0.000 0.278 164 G HA3 0.166 4.126 3.960 0.001 0.000 0.278 164 G C 0.957 175.912 174.900 0.091 0.000 1.349 164 G CA -0.447 44.739 45.100 0.144 0.000 1.037 164 G HN 0.107 nan 8.290 nan 0.000 0.508 165 N N -0.313 118.456 118.700 0.115 0.000 2.094 165 N HA -0.133 4.608 4.740 0.001 0.000 0.191 165 N C 2.542 177.977 175.510 -0.126 0.000 1.023 165 N CA 1.543 54.653 53.050 0.099 0.000 0.857 165 N CB -0.342 38.286 38.487 0.235 0.000 1.013 165 N HN 0.347 nan 8.380 nan 0.000 0.426 166 S N 0.188 115.825 115.700 -0.105 0.000 2.343 166 S HA -0.062 4.409 4.470 0.001 0.000 0.219 166 S C 2.106 176.336 174.600 -0.617 0.000 1.033 166 S CA 1.328 59.345 58.200 -0.305 0.000 1.014 166 S CB -0.854 62.254 63.200 -0.154 0.000 0.915 166 S HN 0.547 nan 8.310 nan 0.000 0.435 167 G N 1.409 109.940 108.800 -0.447 0.000 2.469 167 G HA2 -0.152 3.809 3.960 0.001 0.000 0.219 167 G HA3 -0.152 3.809 3.960 0.001 0.000 0.219 167 G C 1.557 176.272 174.900 -0.309 0.000 1.150 167 G CA 1.151 46.033 45.100 -0.364 0.000 0.763 167 G HN 0.580 nan 8.290 nan 0.000 0.561 168 A N 0.585 123.247 122.820 -0.264 0.000 1.865 168 A HA -0.023 4.298 4.320 0.001 0.000 0.217 168 A C 2.369 179.666 177.584 -0.478 0.000 1.191 168 A CA 1.740 53.607 52.037 -0.284 0.000 0.623 168 A CB -0.422 18.414 19.000 -0.273 0.000 0.826 168 A HN 0.422 nan 8.150 nan 0.000 0.444 169 I N -0.389 119.760 120.570 -0.702 0.000 2.439 169 I HA -0.049 4.121 4.170 0.001 0.000 0.251 169 I C 2.519 178.424 176.117 -0.352 0.000 1.139 169 I CA 0.989 61.943 61.300 -0.577 0.000 1.438 169 I CB -0.514 37.186 38.000 -0.500 0.000 1.085 169 I HN 0.296 nan 8.210 nan 0.000 0.427 170 A N 0.631 123.208 122.820 -0.406 0.000 1.851 170 A HA -0.157 4.163 4.320 0.001 0.000 0.216 170 A C 2.519 179.927 177.584 -0.293 0.000 1.195 170 A CA 2.144 53.967 52.037 -0.358 0.000 0.622 170 A CB -1.430 17.277 19.000 -0.488 0.000 0.831 170 A HN 0.499 nan 8.150 nan 0.000 0.444 171 A N -0.432 122.230 122.820 -0.262 0.000 1.930 171 A HA -0.032 4.288 4.320 0.001 0.000 0.217 171 A C 2.144 179.618 177.584 -0.185 0.000 1.175 171 A CA 1.436 53.348 52.037 -0.207 0.000 0.627 171 A CB -0.596 18.319 19.000 -0.143 0.000 0.815 171 A HN 0.504 nan 8.150 nan 0.000 0.443 172 I N 0.677 121.144 120.570 -0.172 0.000 2.179 172 I HA -0.278 3.893 4.170 0.001 0.000 0.242 172 I C 2.950 178.992 176.117 -0.125 0.000 1.088 172 I CA 1.748 62.976 61.300 -0.120 0.000 1.357 172 I CB -0.271 37.670 38.000 -0.098 0.000 1.051 172 I HN 0.542 nan 8.210 nan 0.000 0.409 173 S N 0.718 116.331 115.700 -0.144 0.000 2.368 173 S HA -0.167 4.304 4.470 0.001 0.000 0.224 173 S C 2.062 176.527 174.600 -0.225 0.000 1.029 173 S CA 0.893 59.027 58.200 -0.110 0.000 0.988 173 S CB -0.505 62.656 63.200 -0.064 0.000 0.838 173 S HN 0.332 nan 8.310 nan 0.000 0.462 174 M N 2.502 121.891 119.600 -0.352 0.000 2.117 174 M HA -0.082 4.398 4.480 0.001 0.000 0.262 174 M C 2.599 178.485 176.300 -0.690 0.000 1.065 174 M CA 1.681 56.558 55.300 -0.704 0.000 1.114 174 M CB -0.757 31.541 32.600 -0.504 0.000 1.361 174 M HN 0.659 nan 8.290 nan 0.000 0.408 175 S N -0.266 115.224 115.700 -0.349 0.000 2.520 175 S HA -0.185 4.285 4.470 0.001 0.000 0.249 175 S C 1.450 175.942 174.600 -0.180 0.000 0.983 175 S CA 1.521 59.590 58.200 -0.218 0.000 0.958 175 S CB -0.391 62.736 63.200 -0.122 0.000 0.750 175 S HN 0.411 nan 8.310 nan 0.000 0.527 176 E N 0.973 121.039 120.200 -0.224 0.000 2.152 176 E HA -0.028 4.322 4.350 0.001 0.000 0.192 176 E C 1.333 177.957 176.600 0.040 0.000 0.983 176 E CA 1.294 57.661 56.400 -0.055 0.000 0.818 176 E CB -0.095 29.629 29.700 0.041 0.000 0.758 176 E HN 1.014 nan 8.360 nan 0.000 0.467 177 Y N -2.835 117.479 120.300 0.024 0.000 2.437 177 Y HA 0.330 4.880 4.550 0.001 0.000 0.266 177 Y C 0.482 176.411 175.900 0.049 0.000 1.077 177 Y CA -0.404 57.718 58.100 0.036 0.000 1.235 177 Y CB -0.409 38.078 38.460 0.044 0.000 1.303 177 Y HN -0.132 nan 8.280 nan 0.000 0.536 178 V N 0.076 119.945 119.914 -0.074 0.000 3.214 178 V HA 0.403 4.523 4.120 0.001 0.000 0.306 178 V C 1.420 177.536 176.094 0.037 0.000 1.078 178 V CA -0.491 61.841 62.300 0.053 0.000 1.077 178 V CB 1.606 33.417 31.823 -0.019 0.000 1.121 178 V HN 0.161 nan 8.190 nan 0.000 0.468 179 K N 1.491 121.927 120.400 0.061 0.000 2.025 179 K HA -0.003 4.317 4.320 0.001 0.000 0.207 179 K C 0.617 177.226 176.600 0.014 0.000 1.049 179 K CA 1.913 58.226 56.287 0.042 0.000 0.933 179 K CB -0.163 32.368 32.500 0.051 0.000 0.714 179 K HN 1.101 nan 8.250 nan 0.000 0.438 180 N N -1.639 117.062 118.700 0.001 0.000 2.636 180 N HA 0.233 4.974 4.740 0.001 0.000 0.261 180 N C -1.581 173.908 175.510 -0.035 0.000 1.195 180 N CA -0.842 52.198 53.050 -0.017 0.000 0.902 180 N CB 1.750 40.234 38.487 -0.005 0.000 1.627 180 N HN -0.175 nan 8.380 nan 0.000 0.491 181 V N 0.118 120.003 119.914 -0.048 0.000 2.680 181 V HA 0.678 4.798 4.120 0.001 0.000 0.309 181 V C -0.176 175.887 176.094 -0.051 0.000 1.052 181 V CA -0.400 61.862 62.300 -0.064 0.000 0.908 181 V CB 1.745 33.513 31.823 -0.092 0.000 1.001 181 V HN 0.813 nan 8.190 nan 0.000 0.431 182 T N 4.551 119.066 114.554 -0.065 0.000 2.881 182 T HA 0.671 5.022 4.350 0.001 0.000 0.290 182 T C -0.578 174.048 174.700 -0.122 0.000 1.000 182 T CA -0.222 61.833 62.100 -0.075 0.000 0.978 182 T CB 1.339 70.164 68.868 -0.071 0.000 0.997 182 T HN 0.452 nan 8.240 nan 0.000 0.443 183 I N 3.535 124.006 120.570 -0.165 0.000 2.377 183 I HA 0.512 4.682 4.170 0.001 0.000 0.293 183 I C -0.463 175.408 176.117 -0.409 0.000 0.987 183 I CA -0.861 60.264 61.300 -0.291 0.000 1.185 183 I CB 1.532 39.297 38.000 -0.392 0.000 1.341 183 I HN 0.438 nan 8.210 nan 0.000 0.455 184 I N 5.211 125.550 120.570 -0.384 0.000 2.411 184 I HA 0.300 4.471 4.170 0.001 0.000 0.284 184 I C -0.496 175.431 176.117 -0.318 0.000 1.012 184 I CA -0.522 60.541 61.300 -0.395 0.000 1.119 184 I CB 1.723 39.490 38.000 -0.388 0.000 1.261 184 I HN 0.500 nan 8.210 nan 0.000 0.448 185 E N 4.895 124.905 120.200 -0.317 0.000 2.183 185 E HA 0.177 4.528 4.350 0.001 0.000 0.271 185 E C -0.139 176.458 176.600 -0.005 0.000 0.919 185 E CA -0.464 55.848 56.400 -0.146 0.000 0.781 185 E CB 1.227 30.842 29.700 -0.142 0.000 1.140 185 E HN 0.421 nan 8.360 nan 0.000 0.402 186 Y N 4.757 125.029 120.300 -0.047 0.000 2.163 186 Y HA 0.059 4.609 4.550 0.001 0.000 0.288 186 Y C 0.651 176.554 175.900 0.004 0.000 1.136 186 Y CA 1.204 59.295 58.100 -0.015 0.000 1.147 186 Y CB 0.274 38.737 38.460 0.005 0.000 0.987 186 Y HN 0.440 nan 8.280 nan 0.000 0.509 187 M N 2.529 122.172 119.600 0.071 0.000 2.252 187 M HA 0.054 4.534 4.480 0.001 0.000 0.333 187 M C -1.848 174.418 176.300 -0.056 0.000 1.111 187 M CA -1.807 53.484 55.300 -0.015 0.000 1.140 187 M CB -0.190 32.467 32.600 0.095 0.000 1.538 187 M HN 0.131 nan 8.290 nan 0.000 0.448 188 P HA 0.052 nan 4.420 nan 0.000 0.258 188 P C -0.740 176.526 177.300 -0.057 0.000 1.559 188 P CA 0.427 63.481 63.100 -0.077 0.000 0.855 188 P CB -0.292 31.361 31.700 -0.079 0.000 1.594 189 K N -1.450 118.927 120.400 -0.039 0.000 2.571 189 K HA 0.289 4.609 4.320 0.001 0.000 0.289 189 K C -1.366 175.209 176.600 -0.041 0.000 1.028 189 K CA -1.038 55.218 56.287 -0.052 0.000 0.895 189 K CB 0.405 32.916 32.500 0.018 0.000 1.534 189 K HN -0.320 nan 8.250 nan 0.000 0.421 190 Y N 1.208 121.484 120.300 -0.039 0.000 2.377 190 Y HA 0.132 4.682 4.550 0.001 0.000 0.330 190 Y C 1.246 177.169 175.900 0.039 0.000 1.108 190 Y CA -0.107 57.915 58.100 -0.130 0.000 1.308 190 Y CB 0.902 39.190 38.460 -0.287 0.000 1.216 190 Y HN 0.446 nan 8.280 nan 0.000 0.518 191 M N 2.539 122.323 119.600 0.306 0.000 2.371 191 M HA 0.122 4.602 4.480 0.001 0.000 0.246 191 M C -0.033 176.399 176.300 0.220 0.000 1.103 191 M CA 0.066 55.504 55.300 0.230 0.000 1.010 191 M CB -0.786 31.944 32.600 0.217 0.000 1.457 191 M HN 0.643 nan 8.290 nan 0.000 0.486 192 C N 1.288 120.740 119.300 0.253 0.000 2.365 192 C HA 0.632 5.092 4.460 0.001 0.000 0.349 192 C C 0.669 175.766 174.990 0.179 0.000 1.191 192 C CA -1.260 57.907 59.018 0.250 0.000 2.114 192 C CB 0.482 28.404 27.740 0.304 0.000 2.367 192 C HN 0.591 nan 8.230 nan 0.000 0.530 193 E N 1.476 121.782 120.200 0.177 0.000 2.459 193 E HA -0.080 4.271 4.350 0.001 0.000 0.264 193 E C 0.590 177.160 176.600 -0.049 0.000 1.055 193 E CA 0.161 56.577 56.400 0.027 0.000 0.957 193 E CB 0.406 30.071 29.700 -0.060 0.000 0.952 193 E HN 0.764 nan 8.360 nan 0.000 0.448 194 N N 2.203 120.849 118.700 -0.090 0.000 2.137 194 N HA -0.264 4.477 4.740 0.001 0.000 0.190 194 N C 1.707 177.126 175.510 -0.152 0.000 1.017 194 N CA 2.175 55.147 53.050 -0.131 0.000 0.859 194 N CB -0.280 38.142 38.487 -0.108 0.000 1.002 194 N HN 0.625 nan 8.380 nan 0.000 0.428 195 A N -0.886 121.814 122.820 -0.200 0.000 1.978 195 A HA -0.148 4.172 4.320 0.001 0.000 0.220 195 A C 1.658 179.142 177.584 -0.167 0.000 1.170 195 A CA 1.267 53.168 52.037 -0.227 0.000 0.636 195 A CB -0.885 17.915 19.000 -0.333 0.000 0.810 195 A HN 0.481 nan 8.150 nan 0.000 0.448 196 Y N -0.677 119.583 120.300 -0.066 0.000 2.286 196 Y HA -0.030 4.520 4.550 0.001 0.000 0.293 196 Y C 2.566 178.394 175.900 -0.121 0.000 1.124 196 Y CA 0.378 58.441 58.100 -0.062 0.000 1.178 196 Y CB -0.887 37.559 38.460 -0.023 0.000 1.010 196 Y HN 0.073 nan 8.280 nan 0.000 0.536 197 V N 0.300 120.169 119.914 -0.076 0.000 2.287 197 V HA -0.352 3.768 4.120 0.001 0.000 0.248 197 V C 2.200 178.146 176.094 -0.248 0.000 1.053 197 V CA 2.140 64.223 62.300 -0.361 0.000 1.027 197 V CB -0.694 30.770 31.823 -0.598 0.000 0.646 197 V HN 0.436 nan 8.190 nan 0.000 0.447 198 Q N -0.666 119.040 119.800 -0.156 0.000 2.084 198 Q HA -0.259 4.082 4.340 0.001 0.000 0.202 198 Q C 2.377 178.348 176.000 -0.048 0.000 0.978 198 Q CA 1.739 57.480 55.803 -0.102 0.000 0.844 198 Q CB -0.193 28.495 28.738 -0.082 0.000 0.898 198 Q HN 0.585 nan 8.270 nan 0.000 0.426 199 E N 1.140 121.335 120.200 -0.008 0.000 2.072 199 E HA -0.124 4.226 4.350 0.001 0.000 0.191 199 E C 1.685 178.299 176.600 0.024 0.000 0.985 199 E CA 1.002 57.418 56.400 0.027 0.000 0.801 199 E CB -0.179 29.573 29.700 0.087 0.000 0.750 199 E HN 0.320 nan 8.360 nan 0.000 0.452 200 I N 0.227 120.813 120.570 0.027 0.000 2.252 200 I HA -0.267 3.903 4.170 0.001 0.000 0.245 200 I C 2.215 178.352 176.117 0.033 0.000 1.102 200 I CA 1.232 62.559 61.300 0.045 0.000 1.385 200 I CB -0.175 37.881 38.000 0.093 0.000 1.064 200 I HN 0.075 nan 8.210 nan 0.000 0.414 201 K N 0.574 120.969 120.400 -0.008 0.000 2.148 201 K HA -0.199 4.121 4.320 0.001 0.000 0.204 201 K C 2.124 178.727 176.600 0.004 0.000 1.050 201 K CA 0.997 57.284 56.287 0.000 0.000 0.942 201 K CB -0.074 32.404 32.500 -0.038 0.000 0.724 201 K HN 0.191 nan 8.250 nan 0.000 0.446 202 K N 1.332 121.730 120.400 -0.003 0.000 2.057 202 K HA -0.103 4.217 4.320 0.001 0.000 0.206 202 K C 1.580 178.185 176.600 0.007 0.000 1.050 202 K CA 1.213 57.501 56.287 0.000 0.000 0.935 202 K CB 0.158 32.656 32.500 -0.002 0.000 0.715 202 K HN -0.020 nan 8.250 nan 0.000 0.439 203 R N 0.668 121.175 120.500 0.011 0.000 2.320 203 R HA 0.123 4.463 4.340 0.001 0.000 0.211 203 R C -0.262 176.046 176.300 0.014 0.000 0.931 203 R CA 0.081 56.186 56.100 0.009 0.000 1.071 203 R CB 0.003 30.305 30.300 0.003 0.000 1.025 203 R HN 0.283 nan 8.270 nan 0.000 0.495 204 N N 1.041 119.754 118.700 0.022 0.000 2.727 204 N HA -0.210 4.530 4.740 0.001 0.000 0.249 204 N C -0.762 174.769 175.510 0.036 0.000 1.048 204 N CA 0.972 54.040 53.050 0.030 0.000 0.714 204 N CB -1.158 37.342 38.487 0.022 0.000 0.959 204 N HN 0.345 nan 8.380 nan 0.000 0.544 205 I N 2.167 122.765 120.570 0.047 0.000 2.322 205 I HA 0.129 4.299 4.170 0.001 0.000 0.292 205 I C -1.501 174.671 176.117 0.091 0.000 1.060 205 I CA -1.462 59.868 61.300 0.050 0.000 1.309 205 I CB 0.730 38.759 38.000 0.047 0.000 1.415 205 I HN -0.156 nan 8.210 nan 0.000 0.492 206 P HA -0.108 nan 4.420 nan 0.000 0.265 206 P C -1.236 176.131 177.300 0.111 0.000 1.193 206 P CA 0.275 63.423 63.100 0.079 0.000 0.765 206 P CB 0.465 32.184 31.700 0.032 0.000 0.823 207 Y N 3.833 124.135 120.300 0.003 0.000 2.526 207 Y HA 0.405 4.955 4.550 0.001 0.000 0.328 207 Y C -0.179 175.658 175.900 -0.105 0.000 0.995 207 Y CA -0.953 57.133 58.100 -0.023 0.000 1.304 207 Y CB 0.496 39.010 38.460 0.090 0.000 1.096 207 Y HN 0.194 nan 8.280 nan 0.000 0.499 208 I N 7.366 127.867 120.570 -0.114 0.000 2.322 208 I HA 0.218 4.389 4.170 0.001 0.000 0.292 208 I C -0.026 176.005 176.117 -0.144 0.000 1.060 208 I CA 0.112 61.336 61.300 -0.127 0.000 1.309 208 I CB 0.510 38.359 38.000 -0.252 0.000 1.415 208 I HN 0.569 nan 8.210 nan 0.000 0.492 209 M N 4.219 123.789 119.600 -0.050 0.000 2.369 209 M HA 0.248 4.729 4.480 0.001 0.000 0.291 209 M C 1.196 177.451 176.300 -0.074 0.000 1.178 209 M CA -0.189 55.082 55.300 -0.049 0.000 0.996 209 M CB 0.446 33.012 32.600 -0.057 0.000 1.472 209 M HN 0.576 nan 8.290 nan 0.000 0.496 210 N N -0.242 118.400 118.700 -0.097 0.000 2.708 210 N HA -0.173 4.568 4.740 0.001 0.000 0.249 210 N C -1.450 173.996 175.510 -0.106 0.000 1.097 210 N CA 0.230 53.195 53.050 -0.141 0.000 0.710 210 N CB -0.208 38.219 38.487 -0.100 0.000 1.032 210 N HN 0.696 nan 8.380 nan 0.000 0.551 211 A N 0.961 123.737 122.820 -0.073 0.000 2.303 211 A HA 0.470 4.790 4.320 0.001 0.000 0.320 211 A C -0.157 177.492 177.584 0.109 0.000 1.192 211 A CA -0.456 51.594 52.037 0.021 0.000 0.821 211 A CB 1.489 20.438 19.000 -0.085 0.000 1.188 211 A HN 0.398 nan 8.150 nan 0.000 0.492 212 Q N 2.543 122.457 119.800 0.190 0.000 2.325 212 Q HA 0.517 4.857 4.340 0.001 0.000 0.262 212 Q C -1.187 174.939 176.000 0.210 0.000 0.968 212 Q CA -0.495 55.474 55.803 0.277 0.000 0.877 212 Q CB 1.365 30.277 28.738 0.291 0.000 1.253 212 Q HN 0.553 nan 8.270 nan 0.000 0.448 213 V N 3.904 123.912 119.914 0.158 0.000 2.572 213 V HA 0.043 4.163 4.120 0.001 0.000 0.291 213 V C 1.219 177.370 176.094 0.096 0.000 1.039 213 V CA 0.818 63.197 62.300 0.131 0.000 1.055 213 V CB 1.100 32.961 31.823 0.064 0.000 0.969 213 V HN 1.064 nan 8.190 nan 0.000 0.482 214 T N 0.820 115.425 114.554 0.086 0.000 3.000 214 T HA 0.292 4.642 4.350 0.001 0.000 0.248 214 T C 0.351 175.069 174.700 0.030 0.000 1.034 214 T CA 0.018 62.148 62.100 0.050 0.000 1.060 214 T CB 0.566 69.455 68.868 0.036 0.000 0.983 214 T HN 0.624 nan 8.240 nan 0.000 0.482 215 E N -0.229 119.987 120.200 0.026 0.000 2.400 215 E HA 0.479 4.829 4.350 0.001 0.000 0.285 215 E C -1.935 174.656 176.600 -0.015 0.000 1.005 215 E CA -0.738 55.667 56.400 0.007 0.000 0.816 215 E CB 2.112 31.812 29.700 0.000 0.000 1.220 215 E HN 0.275 nan 8.360 nan 0.000 0.426 216 I N 4.084 124.634 120.570 -0.033 0.000 2.339 216 I HA 0.364 4.534 4.170 0.001 0.000 0.290 216 I C -0.016 175.999 176.117 -0.169 0.000 0.994 216 I CA -0.869 60.370 61.300 -0.101 0.000 1.191 216 I CB 1.420 39.365 38.000 -0.092 0.000 1.343 216 I HN 0.299 nan 8.210 nan 0.000 0.458 217 V N 2.998 122.765 119.914 -0.244 0.000 2.960 217 V HA 1.093 5.213 4.120 0.001 0.000 0.315 217 V C -0.120 175.678 176.094 -0.492 0.000 1.087 217 V CA -0.243 61.886 62.300 -0.286 0.000 0.982 217 V CB 1.570 33.316 31.823 -0.129 0.000 1.039 217 V HN 0.857 nan 8.190 nan 0.000 0.437 218 G N 1.979 110.510 108.800 -0.449 0.000 2.634 218 G HA2 0.526 4.487 3.960 0.001 0.000 0.309 218 G HA3 0.526 4.487 3.960 0.001 0.000 0.309 218 G C -1.424 173.505 174.900 0.049 0.000 1.299 218 G CA 0.042 44.944 45.100 -0.331 0.000 0.798 218 G HN 1.087 nan 8.290 nan 0.000 0.490 219 D N -1.369 119.112 120.400 0.136 0.000 3.071 219 D HA 0.410 5.051 4.640 0.001 0.000 0.259 219 D C 1.476 177.878 176.300 0.168 0.000 1.331 219 D CA 0.539 54.617 54.000 0.131 0.000 0.861 219 D CB 0.173 41.017 40.800 0.073 0.000 1.059 219 D HN 1.484 nan 8.370 nan 0.000 0.486 220 G N 0.426 109.384 108.800 0.264 0.000 2.382 220 G HA2 -0.498 3.462 3.960 0.001 0.000 0.259 220 G HA3 -0.498 3.462 3.960 0.001 0.000 0.259 220 G C 1.254 176.156 174.900 0.002 0.000 1.009 220 G CA 1.093 46.240 45.100 0.079 0.000 0.625 220 G HN 0.554 nan 8.290 nan 0.000 0.541 221 K N 0.723 121.189 120.400 0.110 0.000 2.266 221 K HA 0.298 4.619 4.320 0.001 0.000 0.209 221 K C 1.274 177.967 176.600 0.154 0.000 1.065 221 K CA 1.460 57.789 56.287 0.070 0.000 0.946 221 K CB 0.096 32.629 32.500 0.055 0.000 1.069 221 K HN 0.671 nan 8.250 nan 0.000 0.472 222 K N -0.726 119.819 120.400 0.242 0.000 2.395 222 K HA 0.473 4.794 4.320 0.001 0.000 0.245 222 K C -0.922 175.790 176.600 0.187 0.000 1.017 222 K CA -1.062 55.368 56.287 0.237 0.000 0.852 222 K CB 1.925 34.494 32.500 0.114 0.000 1.311 222 K HN -0.194 nan 8.250 nan 0.000 0.452 223 V N 1.646 121.566 119.914 0.010 0.000 2.614 223 V HA 0.088 4.208 4.120 0.001 0.000 0.291 223 V C 0.914 176.903 176.094 -0.174 0.000 1.049 223 V CA 0.359 62.478 62.300 -0.301 0.000 1.038 223 V CB 1.137 32.806 31.823 -0.258 0.000 0.980 223 V HN 1.124 nan 8.190 nan 0.000 0.481 224 T N -0.029 114.397 114.554 -0.213 0.000 2.975 224 T HA 0.528 4.879 4.350 0.001 0.000 0.261 224 T C 0.498 175.133 174.700 -0.110 0.000 0.984 224 T CA 0.397 62.428 62.100 -0.114 0.000 0.911 224 T CB 0.703 69.523 68.868 -0.078 0.000 1.127 224 T HN 1.150 nan 8.240 nan 0.000 0.514 225 G N 0.315 109.026 108.800 -0.149 0.000 2.349 225 G HA2 0.491 4.452 3.960 0.001 0.000 0.294 225 G HA3 0.491 4.452 3.960 0.001 0.000 0.294 225 G C -2.225 172.610 174.900 -0.109 0.000 1.380 225 G CA -0.044 44.993 45.100 -0.105 0.000 0.811 225 G HN 0.760 nan 8.290 nan 0.000 0.519 226 V N -0.319 119.568 119.914 -0.046 0.000 2.733 226 V HA 0.778 4.899 4.120 0.001 0.000 0.306 226 V C -0.967 175.164 176.094 0.061 0.000 1.084 226 V CA -0.919 61.375 62.300 -0.010 0.000 0.905 226 V CB 1.746 33.564 31.823 -0.008 0.000 1.010 226 V HN 0.746 nan 8.190 nan 0.000 0.424 227 K N 5.820 126.241 120.400 0.035 0.000 2.156 227 K HA 0.657 4.978 4.320 0.001 0.000 0.271 227 K C -1.590 175.067 176.600 0.095 0.000 0.995 227 K CA -0.477 55.811 56.287 0.001 0.000 0.890 227 K CB 1.697 34.173 32.500 -0.039 0.000 1.073 227 K HN 0.805 nan 8.250 nan 0.000 0.454 228 Y N -0.382 119.906 120.300 -0.020 0.000 2.552 228 Y HA 0.433 4.984 4.550 0.001 0.000 0.337 228 Y C -1.395 174.501 175.900 -0.006 0.000 1.094 228 Y CA -1.434 56.661 58.100 -0.008 0.000 1.028 228 Y CB 1.067 39.520 38.460 -0.012 0.000 1.321 228 Y HN 0.448 nan 8.280 nan 0.000 0.456 229 K N 1.855 122.325 120.400 0.115 0.000 2.318 229 K HA 0.386 4.706 4.320 0.001 0.000 0.249 229 K C -1.337 175.336 176.600 0.122 0.000 0.942 229 K CA -0.815 55.493 56.287 0.035 0.000 0.808 229 K CB 2.560 35.066 32.500 0.010 0.000 1.189 229 K HN 0.819 nan 8.250 nan 0.000 0.428 230 D N 2.133 122.578 120.400 0.075 0.000 2.383 230 D HA 0.035 4.675 4.640 0.001 0.000 0.252 230 D C 0.303 176.615 176.300 0.020 0.000 1.166 230 D CA -0.005 54.032 54.000 0.062 0.000 0.879 230 D CB 0.895 41.719 40.800 0.040 0.000 1.164 230 D HN 0.606 nan 8.370 nan 0.000 0.462 231 R N 1.894 122.386 120.500 -0.013 0.000 2.159 231 R HA -0.105 4.235 4.340 0.001 0.000 0.237 231 R C 1.823 178.105 176.300 -0.029 0.000 1.131 231 R CA 1.510 57.587 56.100 -0.038 0.000 0.982 231 R CB 0.016 30.233 30.300 -0.139 0.000 0.868 231 R HN 0.475 nan 8.270 nan 0.000 0.453 232 T N -0.642 113.894 114.554 -0.030 0.000 2.837 232 T HA -0.079 4.272 4.350 0.001 0.000 0.248 232 T C 1.973 176.666 174.700 -0.012 0.000 1.033 232 T CA 1.573 63.660 62.100 -0.022 0.000 1.150 232 T CB -0.133 68.719 68.868 -0.026 0.000 0.865 232 T HN 0.443 nan 8.240 nan 0.000 0.425 233 T N -0.928 113.620 114.554 -0.009 0.000 3.055 233 T HA 0.308 4.659 4.350 0.001 0.000 0.265 233 T C 1.936 176.632 174.700 -0.007 0.000 1.111 233 T CA 1.299 63.395 62.100 -0.007 0.000 1.118 233 T CB -0.286 68.579 68.868 -0.006 0.000 0.909 233 T HN 0.579 nan 8.240 nan 0.000 0.501 234 G N 1.138 109.935 108.800 -0.005 0.000 2.284 234 G HA2 -0.274 3.686 3.960 0.001 0.000 0.247 234 G HA3 -0.274 3.686 3.960 0.001 0.000 0.247 234 G C -0.061 174.828 174.900 -0.018 0.000 1.012 234 G CA 0.103 45.199 45.100 -0.007 0.000 0.618 234 G HN 0.672 nan 8.290 nan 0.000 0.521 235 E N 1.610 121.796 120.200 -0.023 0.000 2.820 235 E HA 0.252 4.603 4.350 0.001 0.000 0.251 235 E C 0.459 177.013 176.600 -0.077 0.000 0.944 235 E CA 0.701 57.076 56.400 -0.042 0.000 0.955 235 E CB 0.285 29.965 29.700 -0.034 0.000 0.904 235 E HN 0.585 nan 8.360 nan 0.000 0.513 236 E N 3.808 123.945 120.200 -0.104 0.000 2.204 236 E HA 0.267 4.617 4.350 0.001 0.000 0.276 236 E C -0.774 175.675 176.600 -0.252 0.000 0.974 236 E CA -0.598 55.700 56.400 -0.170 0.000 0.815 236 E CB 0.772 30.401 29.700 -0.118 0.000 1.119 236 E HN 0.238 nan 8.360 nan 0.000 0.393 237 K N 2.687 122.808 120.400 -0.466 0.000 2.509 237 K HA 0.469 4.790 4.320 0.001 0.000 0.266 237 K C -1.535 174.763 176.600 -0.504 0.000 0.987 237 K CA -1.093 54.902 56.287 -0.486 0.000 0.868 237 K CB 1.817 33.980 32.500 -0.561 0.000 1.421 237 K HN 0.395 nan 8.250 nan 0.000 0.444 238 L N 1.757 122.820 121.223 -0.268 0.000 2.386 238 L HA 0.626 4.966 4.340 0.001 0.000 0.271 238 L C -1.380 175.470 176.870 -0.033 0.000 0.993 238 L CA -0.541 54.219 54.840 -0.133 0.000 0.819 238 L CB 1.646 43.651 42.059 -0.089 0.000 1.294 238 L HN 0.706 nan 8.230 nan 0.000 0.414 239 I N 3.351 123.950 120.570 0.048 0.000 2.498 239 I HA 0.448 4.618 4.170 0.001 0.000 0.290 239 I C -0.882 175.244 176.117 0.015 0.000 1.032 239 I CA -0.323 61.017 61.300 0.066 0.000 1.073 239 I CB 1.663 39.752 38.000 0.148 0.000 1.251 239 I HN 0.720 nan 8.210 nan 0.000 0.426 240 E N 6.300 126.498 120.200 -0.003 0.000 2.167 240 E HA 0.377 4.727 4.350 0.001 0.000 0.284 240 E C -0.604 175.979 176.600 -0.029 0.000 1.016 240 E CA -0.361 56.025 56.400 -0.023 0.000 0.817 240 E CB 1.440 31.129 29.700 -0.019 0.000 1.080 240 E HN 0.704 nan 8.360 nan 0.000 0.397 241 T N -0.836 113.685 114.554 -0.054 0.000 2.626 241 T HA 0.328 4.679 4.350 0.001 0.000 0.279 241 T C 0.050 174.706 174.700 -0.072 0.000 0.983 241 T CA -0.712 61.348 62.100 -0.067 0.000 1.059 241 T CB 1.322 70.124 68.868 -0.109 0.000 1.396 241 T HN 0.201 nan 8.240 nan 0.000 0.519 242 D N -0.362 119.981 120.400 -0.095 0.000 2.602 242 D HA 0.252 4.892 4.640 0.001 0.000 0.284 242 D C 0.849 177.010 176.300 -0.231 0.000 1.065 242 D CA 0.307 54.292 54.000 -0.025 0.000 0.923 242 D CB 0.501 41.411 40.800 0.183 0.000 1.373 242 D HN 0.778 nan 8.370 nan 0.000 0.492 243 G N 0.817 109.177 108.800 -0.734 0.000 2.495 243 G HA2 0.500 4.460 3.960 0.001 0.000 0.318 243 G HA3 0.500 4.460 3.960 0.001 0.000 0.318 243 G C -1.339 173.143 174.900 -0.697 0.000 1.257 243 G CA -0.504 43.827 45.100 -1.283 0.000 0.962 243 G HN 0.003 nan 8.290 nan 0.000 0.483 244 V N 2.202 121.724 119.914 -0.653 0.000 2.483 244 V HA 0.785 4.906 4.120 0.001 0.000 0.297 244 V C -1.566 174.165 176.094 -0.605 0.000 1.027 244 V CA -1.045 60.997 62.300 -0.431 0.000 0.855 244 V CB 0.796 32.436 31.823 -0.305 0.000 0.995 244 V HN 0.489 nan 8.190 nan 0.000 0.424 245 F N 6.592 126.390 119.950 -0.252 0.000 2.427 245 F HA 0.633 5.160 4.527 0.001 0.000 0.346 245 F C 0.285 175.914 175.800 -0.286 0.000 1.120 245 F CA -0.664 57.180 58.000 -0.260 0.000 1.033 245 F CB 1.849 40.802 39.000 -0.079 0.000 1.126 245 F HN 0.329 nan 8.300 nan 0.000 0.462 246 I N 4.552 124.876 120.570 -0.409 0.000 2.354 246 I HA 0.204 4.374 4.170 0.001 0.000 0.286 246 I C -1.230 174.678 176.117 -0.347 0.000 1.007 246 I CA -0.579 60.523 61.300 -0.331 0.000 1.167 246 I CB 0.706 38.466 38.000 -0.400 0.000 1.320 246 I HN 0.529 nan 8.210 nan 0.000 0.458 247 Y N 5.861 126.185 120.300 0.041 0.000 2.837 247 Y HA 0.275 4.825 4.550 0.001 0.000 0.356 247 Y C 0.584 176.530 175.900 0.077 0.000 1.035 247 Y CA -0.710 57.439 58.100 0.082 0.000 1.165 247 Y CB 1.150 39.640 38.460 0.051 0.000 1.147 247 Y HN 0.430 nan 8.280 nan 0.000 0.628 248 V N -0.730 119.289 119.914 0.175 0.000 2.887 248 V HA 0.938 5.059 4.120 0.001 0.000 0.370 248 V C 0.460 176.622 176.094 0.113 0.000 1.322 248 V CA 0.171 62.545 62.300 0.124 0.000 1.267 248 V CB -0.040 31.825 31.823 0.070 0.000 1.344 248 V HN 0.670 nan 8.190 nan 0.000 0.573 249 G N 0.251 109.142 108.800 0.151 0.000 2.354 249 G HA2 0.219 4.179 3.960 0.001 0.000 0.582 249 G HA3 0.219 4.179 3.960 0.001 0.000 0.582 249 G C -1.566 173.411 174.900 0.128 0.000 1.316 249 G CA -0.482 44.694 45.100 0.125 0.000 0.995 249 G HN 0.497 nan 8.290 nan 0.000 0.573 250 L N -0.732 120.553 121.223 0.104 0.000 2.303 250 L HA 0.837 5.177 4.340 0.001 0.000 0.256 250 L C -0.226 176.649 176.870 0.008 0.000 1.034 250 L CA -1.138 53.741 54.840 0.065 0.000 0.832 250 L CB 2.459 44.583 42.059 0.108 0.000 1.403 250 L HN 0.570 nan 8.230 nan 0.000 0.419 251 I N 1.269 121.788 120.570 -0.085 0.000 2.569 251 I HA 0.348 4.518 4.170 0.001 0.000 0.290 251 I C -2.537 173.418 176.117 -0.270 0.000 1.088 251 I CA -1.947 59.243 61.300 -0.184 0.000 1.047 251 I CB 2.687 40.591 38.000 -0.160 0.000 1.237 251 I HN 0.221 nan 8.210 nan 0.000 0.421 252 P HA 0.067 nan 4.420 nan 0.000 0.267 252 P C -1.088 176.056 177.300 -0.260 0.000 1.205 252 P CA -0.231 62.581 63.100 -0.479 0.000 0.765 252 P CB 0.358 31.568 31.700 -0.817 0.000 0.828 253 Q N 1.845 121.559 119.800 -0.143 0.000 2.844 253 Q HA 0.126 4.466 4.340 0.001 0.000 0.235 253 Q C 0.320 176.289 176.000 -0.052 0.000 1.336 253 Q CA 0.178 55.949 55.803 -0.055 0.000 1.026 253 Q CB -0.230 28.519 28.738 0.018 0.000 1.513 253 Q HN 0.523 nan 8.270 nan 0.000 0.577 254 T N -4.471 109.958 114.554 -0.209 0.000 3.043 254 T HA 0.001 4.351 4.350 0.001 0.000 0.272 254 T C 1.710 176.130 174.700 -0.467 0.000 0.990 254 T CA 0.233 62.070 62.100 -0.438 0.000 0.897 254 T CB 0.282 68.945 68.868 -0.342 0.000 1.111 254 T HN 0.351 nan 8.240 nan 0.000 0.529 255 S N 2.559 118.116 115.700 -0.238 0.000 2.400 255 S HA -0.162 4.309 4.470 0.001 0.000 0.232 255 S C 1.638 176.162 174.600 -0.126 0.000 1.025 255 S CA 1.054 59.166 58.200 -0.145 0.000 0.993 255 S CB -1.263 61.906 63.200 -0.051 0.000 0.808 255 S HN 0.747 nan 8.310 nan 0.000 0.478 256 F N 0.915 120.828 119.950 -0.061 0.000 2.771 256 F HA 0.430 4.958 4.527 0.001 0.000 0.299 256 F C 1.166 176.938 175.800 -0.046 0.000 1.177 256 F CA -0.205 57.764 58.000 -0.051 0.000 1.450 256 F CB -0.569 38.397 39.000 -0.056 0.000 1.114 256 F HN 0.094 nan 8.300 nan 0.000 0.587 257 L N 0.877 121.748 121.223 -0.586 0.000 2.653 257 L HA 0.243 4.583 4.340 0.001 0.000 0.231 257 L C 1.356 178.115 176.870 -0.184 0.000 1.153 257 L CA -0.141 54.450 54.840 -0.417 0.000 0.933 257 L CB -1.022 40.701 42.059 -0.560 0.000 1.175 257 L HN 0.172 nan 8.230 nan 0.000 0.473 258 K N 0.415 120.742 120.400 -0.122 0.000 2.489 258 K HA 0.299 4.620 4.320 0.001 0.000 0.278 258 K C 0.859 177.436 176.600 -0.039 0.000 1.000 258 K CA 0.691 56.936 56.287 -0.071 0.000 1.012 258 K CB -1.077 31.396 32.500 -0.045 0.000 0.903 258 K HN 0.482 nan 8.250 nan 0.000 0.485 259 D N 0.669 121.049 120.400 -0.035 0.000 2.751 259 D HA -0.201 4.439 4.640 0.001 0.000 0.233 259 D C 0.986 177.283 176.300 -0.005 0.000 1.149 259 D CA 2.357 56.347 54.000 -0.016 0.000 0.682 259 D CB -2.118 38.678 40.800 -0.007 0.000 1.068 259 D HN 1.746 nan 8.370 nan 0.000 0.429 260 S N -2.997 112.693 115.700 -0.016 0.000 2.514 260 S HA 0.492 4.963 4.470 0.001 0.000 0.223 260 S C 2.444 177.051 174.600 0.011 0.000 1.046 260 S CA 1.297 59.500 58.200 0.006 0.000 0.914 260 S CB 0.828 64.016 63.200 -0.020 0.000 0.807 260 S HN 2.321 nan 8.310 nan 0.000 0.497 261 G N 1.187 109.979 108.800 -0.013 0.000 2.194 261 G HA2 -0.242 3.718 3.960 0.001 0.000 0.236 261 G HA3 -0.242 3.718 3.960 0.001 0.000 0.236 261 G C 0.212 175.099 174.900 -0.022 0.000 0.987 261 G CA 0.062 45.157 45.100 -0.009 0.000 0.635 261 G HN 1.635 nan 8.290 nan 0.000 0.520 262 V N -0.004 119.886 119.914 -0.041 0.000 2.405 262 V HA 0.654 4.775 4.120 0.001 0.000 0.264 262 V C 0.626 176.683 176.094 -0.062 0.000 1.048 262 V CA -1.359 60.907 62.300 -0.056 0.000 0.966 262 V CB 0.924 32.699 31.823 -0.080 0.000 1.015 262 V HN 0.205 nan 8.190 nan 0.000 0.477 263 K N 5.474 125.847 120.400 -0.045 0.000 2.469 263 K HA 0.421 4.741 4.320 0.001 0.000 0.274 263 K C -0.351 176.224 176.600 -0.042 0.000 0.983 263 K CA 0.159 56.423 56.287 -0.039 0.000 0.974 263 K CB 0.854 33.338 32.500 -0.026 0.000 0.913 263 K HN 0.804 nan 8.250 nan 0.000 0.493 264 L N 1.377 122.577 121.223 -0.039 0.000 2.350 264 L HA 0.291 4.631 4.340 0.001 0.000 0.260 264 L C 0.037 176.901 176.870 -0.009 0.000 1.015 264 L CA -1.252 53.569 54.840 -0.032 0.000 0.821 264 L CB 2.035 44.055 42.059 -0.066 0.000 1.370 264 L HN 0.653 nan 8.230 nan 0.000 0.416 265 D N -1.213 119.201 120.400 0.022 0.000 2.432 265 D HA 0.076 4.716 4.640 0.001 0.000 0.258 265 D C 0.825 177.141 176.300 0.026 0.000 1.146 265 D CA -0.588 53.430 54.000 0.031 0.000 1.015 265 D CB 0.516 41.349 40.800 0.055 0.000 1.107 265 D HN 0.697 nan 8.370 nan 0.000 0.529 266 E N -0.276 119.938 120.200 0.023 0.000 2.233 266 E HA -0.300 4.050 4.350 0.001 0.000 0.199 266 E C 1.155 177.766 176.600 0.019 0.000 1.004 266 E CA 1.134 57.542 56.400 0.015 0.000 0.819 266 E CB -0.344 29.364 29.700 0.014 0.000 0.738 266 E HN 0.396 nan 8.360 nan 0.000 0.478 267 R N -0.430 120.107 120.500 0.062 0.000 2.393 267 R HA 0.234 4.574 4.340 0.001 0.000 0.244 267 R C 0.984 177.239 176.300 -0.075 0.000 0.920 267 R CA 0.361 56.493 56.100 0.054 0.000 1.076 267 R CB 1.062 31.478 30.300 0.192 0.000 1.119 267 R HN 0.364 nan 8.270 nan 0.000 0.524 268 G N -0.027 108.724 108.800 -0.081 0.000 2.213 268 G HA2 -0.304 3.656 3.960 0.001 0.000 0.236 268 G HA3 -0.304 3.656 3.960 0.001 0.000 0.236 268 G C -0.144 174.616 174.900 -0.234 0.000 0.991 268 G CA -0.415 44.568 45.100 -0.196 0.000 0.629 268 G HN 0.247 nan 8.290 nan 0.000 0.517 269 Y N 0.668 120.930 120.300 -0.064 0.000 2.397 269 Y HA 0.522 5.072 4.550 0.001 0.000 0.335 269 Y C 1.547 177.408 175.900 -0.066 0.000 1.213 269 Y CA -0.378 57.685 58.100 -0.062 0.000 1.391 269 Y CB 0.520 38.949 38.460 -0.051 0.000 1.293 269 Y HN 0.133 nan 8.280 nan 0.000 0.557 270 I N 4.269 124.893 120.570 0.090 0.000 2.436 270 I HA 0.063 4.233 4.170 0.001 0.000 0.289 270 I C -0.135 176.004 176.117 0.036 0.000 1.083 270 I CA -0.537 60.776 61.300 0.021 0.000 1.372 270 I CB 0.174 38.169 38.000 -0.008 0.000 1.408 270 I HN 0.369 nan 8.210 nan 0.000 0.516 271 V N 7.317 127.240 119.914 0.015 0.000 2.614 271 V HA 0.534 4.654 4.120 0.001 0.000 0.291 271 V C 0.023 176.119 176.094 0.003 0.000 1.049 271 V CA -0.239 62.066 62.300 0.010 0.000 1.038 271 V CB 1.263 33.087 31.823 0.002 0.000 0.980 271 V HN 0.541 nan 8.190 nan 0.000 0.481 272 V N 2.116 122.035 119.914 0.009 0.000 3.078 272 V HA 0.785 4.906 4.120 0.001 0.000 0.311 272 V C -0.434 175.671 176.094 0.018 0.000 1.138 272 V CA -0.515 61.793 62.300 0.014 0.000 1.007 272 V CB 1.806 33.646 31.823 0.029 0.000 1.045 272 V HN 1.077 nan 8.190 nan 0.000 0.432 273 D N 1.276 121.691 120.400 0.025 0.000 2.478 273 D HA 0.261 4.901 4.640 0.001 0.000 0.274 273 D C 1.387 177.707 176.300 0.033 0.000 1.234 273 D CA 0.174 54.190 54.000 0.026 0.000 1.069 273 D CB 0.639 41.455 40.800 0.027 0.000 1.113 273 D HN 0.883 nan 8.370 nan 0.000 0.571 274 S N -1.465 114.253 115.700 0.030 0.000 2.537 274 S HA -0.123 4.347 4.470 0.001 0.000 0.240 274 S C 1.037 175.654 174.600 0.028 0.000 0.981 274 S CA 0.310 58.527 58.200 0.028 0.000 0.948 274 S CB -0.480 62.734 63.200 0.022 0.000 0.759 274 S HN 0.500 nan 8.310 nan 0.000 0.531 275 R N 0.394 120.919 120.500 0.042 0.000 2.652 275 R HA 0.258 4.599 4.340 0.001 0.000 0.372 275 R C -0.233 176.117 176.300 0.083 0.000 1.104 275 R CA -0.255 55.873 56.100 0.046 0.000 1.072 275 R CB 0.207 30.539 30.300 0.054 0.000 1.367 275 R HN 0.170 nan 8.270 nan 0.000 0.577 276 Q N -0.022 119.824 119.800 0.077 0.000 2.468 276 Q HA -0.222 4.118 4.340 0.001 0.000 0.256 276 Q C -0.591 175.521 176.000 0.185 0.000 0.984 276 Q CA 1.186 57.051 55.803 0.104 0.000 1.110 276 Q CB -1.452 27.334 28.738 0.079 0.000 1.527 276 Q HN 0.480 nan 8.270 nan 0.000 0.535 277 R N 1.098 121.688 120.500 0.152 0.000 2.357 277 R HA 0.383 4.723 4.340 0.001 0.000 0.296 277 R C 1.051 177.328 176.300 -0.039 0.000 1.052 277 R CA 0.431 56.565 56.100 0.056 0.000 0.988 277 R CB 0.741 31.066 30.300 0.040 0.000 1.025 277 R HN 0.288 nan 8.270 nan 0.000 0.469 278 T N -1.842 112.632 114.554 -0.134 0.000 2.810 278 T HA 0.038 4.388 4.350 0.001 0.000 0.277 278 T C 1.470 176.120 174.700 -0.083 0.000 0.973 278 T CA -0.459 61.585 62.100 -0.093 0.000 0.949 278 T CB 1.096 69.897 68.868 -0.111 0.000 1.075 278 T HN 0.566 nan 8.240 nan 0.000 0.537 279 S N -1.050 114.617 115.700 -0.055 0.000 2.547 279 S HA 0.080 4.550 4.470 0.001 0.000 0.235 279 S C 0.501 175.082 174.600 -0.032 0.000 0.980 279 S CA -0.320 57.858 58.200 -0.036 0.000 0.941 279 S CB -0.544 62.640 63.200 -0.026 0.000 0.763 279 S HN 0.572 nan 8.310 nan 0.000 0.532 280 V N 3.398 123.285 119.914 -0.046 0.000 2.334 280 V HA 0.402 4.522 4.120 0.001 0.000 0.281 280 V C -2.595 173.489 176.094 -0.016 0.000 1.016 280 V CA -2.311 59.987 62.300 -0.003 0.000 0.832 280 V CB 1.107 32.956 31.823 0.044 0.000 0.999 280 V HN 0.094 nan 8.190 nan 0.000 0.439 281 P HA 0.154 nan 4.420 nan 0.000 0.260 281 P C 1.043 178.442 177.300 0.164 0.000 1.172 281 P CA 1.593 64.716 63.100 0.038 0.000 0.760 281 P CB 0.429 32.167 31.700 0.064 0.000 0.773 282 G N 1.422 110.237 108.800 0.025 0.000 2.195 282 G HA2 -0.192 3.768 3.960 0.001 0.000 0.246 282 G HA3 -0.192 3.768 3.960 0.001 0.000 0.246 282 G C -0.068 174.715 174.900 -0.195 0.000 0.984 282 G CA -0.158 45.082 45.100 0.234 0.000 0.633 282 G HN 0.536 nan 8.290 nan 0.000 0.525 283 V N 1.322 120.944 119.914 -0.487 0.000 2.384 283 V HA 0.722 4.842 4.120 0.001 0.000 0.287 283 V C -0.321 175.425 176.094 -0.581 0.000 1.020 283 V CA -0.925 61.084 62.300 -0.486 0.000 0.850 283 V CB 1.028 32.635 31.823 -0.360 0.000 0.987 283 V HN 0.274 nan 8.190 nan 0.000 0.436 284 Y N 2.291 122.537 120.300 -0.089 0.000 2.549 284 Y HA 0.867 5.417 4.550 0.000 0.000 0.339 284 Y C 0.325 176.192 175.900 -0.056 0.000 1.053 284 Y CA -0.836 57.228 58.100 -0.060 0.000 1.105 284 Y CB 2.189 40.611 38.460 -0.063 0.000 1.258 284 Y HN 0.712 nan 8.280 nan 0.000 0.478 285 A N 0.919 123.808 122.820 0.114 0.000 2.515 285 A HA 0.972 5.292 4.320 0.001 0.000 0.298 285 A C -1.549 176.065 177.584 0.051 0.000 1.059 285 A CA -0.334 51.737 52.037 0.057 0.000 0.698 285 A CB 1.396 20.413 19.000 0.029 0.000 1.289 285 A HN 1.135 nan 8.150 nan 0.000 0.404 286 A N 0.272 123.111 122.820 0.032 0.000 2.589 286 A HA 1.018 5.338 4.320 0.001 0.000 0.296 286 A C 0.206 177.803 177.584 0.022 0.000 1.062 286 A CA 0.345 52.396 52.037 0.024 0.000 0.686 286 A CB 0.814 19.815 19.000 0.003 0.000 1.282 286 A HN 2.953 nan 8.150 nan 0.000 0.404 287 G N 0.807 109.628 108.800 0.035 0.000 2.447 287 G HA2 0.073 4.033 3.960 0.001 0.000 0.220 287 G HA3 0.073 4.033 3.960 0.001 0.000 0.220 287 G C -0.038 174.902 174.900 0.068 0.000 1.261 287 G CA 0.470 45.596 45.100 0.043 0.000 1.000 287 G HN 0.822 nan 8.290 nan 0.000 0.515 288 D N -0.780 119.666 120.400 0.077 0.000 2.311 288 D HA 0.001 4.642 4.640 0.001 0.000 0.212 288 D C 2.345 178.761 176.300 0.194 0.000 0.972 288 D CA 1.295 55.364 54.000 0.114 0.000 0.887 288 D CB 0.150 41.014 40.800 0.106 0.000 0.915 288 D HN 0.519 nan 8.370 nan 0.000 0.497 289 V N 0.381 120.381 119.914 0.142 0.000 2.719 289 V HA -0.066 4.055 4.120 0.001 0.000 0.252 289 V C 0.958 177.198 176.094 0.243 0.000 1.065 289 V CA 1.406 63.802 62.300 0.160 0.000 1.086 289 V CB -0.332 31.531 31.823 0.067 0.000 0.700 289 V HN 0.318 nan 8.190 nan 0.000 0.467 290 T N -0.807 113.840 114.554 0.155 0.000 2.899 290 T HA 0.241 4.591 4.350 0.001 0.000 0.295 290 T C 0.304 175.028 174.700 0.040 0.000 1.033 290 T CA 0.213 62.376 62.100 0.104 0.000 1.084 290 T CB 1.134 70.032 68.868 0.050 0.000 0.979 290 T HN 0.306 nan 8.240 nan 0.000 0.532 291 S N 1.382 117.094 115.700 0.020 0.000 2.525 291 S HA 0.430 4.900 4.470 0.001 0.000 0.285 291 S C 1.625 176.110 174.600 -0.192 0.000 1.283 291 S CA 0.554 58.690 58.200 -0.106 0.000 1.072 291 S CB -1.068 62.123 63.200 -0.015 0.000 0.867 291 S HN 2.021 nan 8.310 nan 0.000 0.492 292 G N 3.903 112.495 108.800 -0.347 0.000 2.159 292 G HA2 -0.301 3.659 3.960 0.001 0.000 0.256 292 G HA3 -0.301 3.659 3.960 0.001 0.000 0.256 292 G C -0.086 174.575 174.900 -0.398 0.000 0.977 292 G CA 0.253 45.148 45.100 -0.342 0.000 0.652 292 G HN 1.196 nan 8.290 nan 0.000 0.531 293 N N -0.894 117.623 118.700 -0.305 0.000 2.374 293 N HA 0.385 5.125 4.740 0.001 0.000 0.241 293 N C 0.482 175.850 175.510 -0.237 0.000 1.262 293 N CA -0.068 52.895 53.050 -0.146 0.000 0.880 293 N CB 0.148 38.605 38.487 -0.050 0.000 1.105 293 N HN 0.015 nan 8.380 nan 0.000 0.438 294 F N -0.145 119.790 119.950 -0.025 0.000 2.732 294 F HA 0.378 4.905 4.527 0.000 0.000 0.303 294 F C 1.478 177.291 175.800 0.021 0.000 1.110 294 F CA 0.276 58.274 58.000 -0.003 0.000 1.355 294 F CB -0.652 38.354 39.000 0.010 0.000 1.081 294 F HN 0.812 nan 8.300 nan 0.000 0.565 295 A N 0.083 122.990 122.820 0.145 0.000 2.783 295 A HA -0.217 4.104 4.320 0.001 0.000 0.292 295 A C 0.258 177.932 177.584 0.149 0.000 1.495 295 A CA 0.615 52.727 52.037 0.126 0.000 0.787 295 A CB -1.904 17.156 19.000 0.101 0.000 1.017 295 A HN 0.337 nan 8.150 nan 0.000 0.516 296 Q N -1.672 118.226 119.800 0.163 0.000 2.433 296 Q HA 0.654 4.994 4.340 0.001 0.000 0.279 296 Q C 1.327 177.414 176.000 0.145 0.000 1.105 296 Q CA -0.501 55.395 55.803 0.156 0.000 0.815 296 Q CB 1.055 29.888 28.738 0.159 0.000 1.403 296 Q HN 0.369 nan 8.270 nan 0.000 0.435 297 I N 0.810 121.472 120.570 0.152 0.000 2.179 297 I HA -0.290 3.880 4.170 0.001 0.000 0.242 297 I C 2.056 178.286 176.117 0.188 0.000 1.088 297 I CA 1.689 63.066 61.300 0.129 0.000 1.357 297 I CB -0.248 37.803 38.000 0.085 0.000 1.051 297 I HN 0.780 nan 8.210 nan 0.000 0.409 298 A N 0.798 123.812 122.820 0.322 0.000 1.892 298 A HA -0.284 4.036 4.320 0.001 0.000 0.218 298 A C 2.503 180.194 177.584 0.179 0.000 1.188 298 A CA 2.663 54.912 52.037 0.352 0.000 0.631 298 A CB -1.018 18.132 19.000 0.249 0.000 0.822 298 A HN 0.548 nan 8.150 nan 0.000 0.447 299 S N -0.178 115.596 115.700 0.122 0.000 2.406 299 S HA 0.152 4.622 4.470 0.001 0.000 0.228 299 S C 2.080 176.725 174.600 0.076 0.000 1.020 299 S CA 1.187 59.434 58.200 0.079 0.000 0.965 299 S CB -0.606 62.653 63.200 0.098 0.000 0.798 299 S HN 0.896 nan 8.310 nan 0.000 0.488 300 A N 1.789 124.658 122.820 0.080 0.000 1.873 300 A HA 0.085 4.405 4.320 0.001 0.000 0.215 300 A C 2.413 180.003 177.584 0.011 0.000 1.186 300 A CA 1.605 53.667 52.037 0.042 0.000 0.616 300 A CB -1.174 17.847 19.000 0.035 0.000 0.823 300 A HN 0.430 nan 8.150 nan 0.000 0.442 301 V N 0.047 119.974 119.914 0.022 0.000 2.287 301 V HA -0.203 3.918 4.120 0.001 0.000 0.248 301 V C 2.818 178.923 176.094 0.018 0.000 1.053 301 V CA 2.043 64.346 62.300 0.004 0.000 1.027 301 V CB -1.539 30.340 31.823 0.093 0.000 0.646 301 V HN 0.611 nan 8.190 nan 0.000 0.447 302 G N -0.255 108.567 108.800 0.037 0.000 2.433 302 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 302 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 302 G C 1.203 176.075 174.900 -0.047 0.000 1.186 302 G CA 1.085 46.181 45.100 -0.007 0.000 0.779 302 G HN 0.512 nan 8.290 nan 0.000 0.543 303 D N 0.496 120.884 120.400 -0.019 0.000 2.219 303 D HA -0.011 4.630 4.640 0.001 0.000 0.205 303 D C 2.599 178.869 176.300 -0.050 0.000 0.970 303 D CA 1.077 55.062 54.000 -0.025 0.000 0.851 303 D CB -0.607 40.201 40.800 0.013 0.000 0.943 303 D HN 0.319 nan 8.370 nan 0.000 0.488 304 G N 0.166 108.936 108.800 -0.050 0.000 2.422 304 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 304 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 304 G C 1.889 176.725 174.900 -0.106 0.000 1.140 304 G CA 0.923 45.985 45.100 -0.062 0.000 0.775 304 G HN 0.448 nan 8.290 nan 0.000 0.545 305 C N 0.639 119.843 119.300 -0.159 0.000 2.453 305 C HA 0.094 4.555 4.460 0.001 0.000 0.277 305 C C 2.780 177.536 174.990 -0.390 0.000 1.262 305 C CA 1.647 60.425 59.018 -0.400 0.000 1.718 305 C CB -0.848 26.597 27.740 -0.491 0.000 2.031 305 C HN 0.438 nan 8.230 nan 0.000 0.480 306 K N 1.004 121.258 120.400 -0.243 0.000 2.009 306 K HA -0.113 4.207 4.320 0.001 0.000 0.210 306 K C 2.455 178.953 176.600 -0.171 0.000 1.049 306 K CA 1.753 57.930 56.287 -0.183 0.000 0.929 306 K CB -0.527 31.911 32.500 -0.103 0.000 0.714 306 K HN 0.599 nan 8.250 nan 0.000 0.440 307 A N 1.722 124.459 122.820 -0.139 0.000 1.873 307 A HA -0.244 4.076 4.320 0.001 0.000 0.218 307 A C 2.431 179.825 177.584 -0.316 0.000 1.193 307 A CA 2.312 54.249 52.037 -0.166 0.000 0.629 307 A CB -0.970 17.988 19.000 -0.070 0.000 0.826 307 A HN 0.391 nan 8.150 nan 0.000 0.447 308 A N -0.588 122.098 122.820 -0.223 0.000 1.902 308 A HA -0.050 4.271 4.320 0.001 0.000 0.217 308 A C 2.192 179.691 177.584 -0.141 0.000 1.181 308 A CA 1.609 53.539 52.037 -0.179 0.000 0.623 308 A CB -0.604 18.371 19.000 -0.041 0.000 0.818 308 A HN 0.494 nan 8.150 nan 0.000 0.443 309 L N -0.800 120.331 121.223 -0.154 0.000 2.156 309 L HA -0.098 4.242 4.340 0.001 0.000 0.208 309 L C 2.854 179.691 176.870 -0.054 0.000 1.095 309 L CA 1.294 56.092 54.840 -0.070 0.000 0.770 309 L CB -0.351 41.622 42.059 -0.142 0.000 0.914 309 L HN 0.501 nan 8.230 nan 0.000 0.439 310 S N 0.198 115.796 115.700 -0.169 0.000 2.402 310 S HA -0.159 4.311 4.470 0.001 0.000 0.229 310 S C 1.978 176.382 174.600 -0.326 0.000 1.021 310 S CA 0.916 59.014 58.200 -0.169 0.000 0.974 310 S CB -0.104 63.011 63.200 -0.142 0.000 0.800 310 S HN 0.388 nan 8.310 nan 0.000 0.484 311 L N -0.114 120.715 121.223 -0.655 0.000 2.005 311 L HA -0.052 4.288 4.340 0.001 0.000 0.207 311 L C 2.300 178.954 176.870 -0.360 0.000 1.072 311 L CA 2.112 56.423 54.840 -0.881 0.000 0.744 311 L CB -0.674 40.824 42.059 -0.935 0.000 0.895 311 L HN 0.524 nan 8.230 nan 0.000 0.433 312 Y N 0.185 120.379 120.300 -0.176 0.000 2.070 312 Y HA -0.367 4.183 4.550 0.001 0.000 0.280 312 Y C 3.021 178.928 175.900 0.010 0.000 1.148 312 Y CA 2.101 60.251 58.100 0.085 0.000 1.125 312 Y CB -0.702 37.843 38.460 0.142 0.000 0.975 312 Y HN 0.390 nan 8.280 nan 0.000 0.492 313 S N 0.073 115.828 115.700 0.091 0.000 2.393 313 S HA -0.301 4.169 4.470 0.001 0.000 0.234 313 S C 1.754 176.300 174.600 -0.090 0.000 1.064 313 S CA 2.293 60.504 58.200 0.017 0.000 1.088 313 S CB -0.708 62.526 63.200 0.056 0.000 0.939 313 S HN 0.702 nan 8.310 nan 0.000 0.448 314 D N 0.642 121.001 120.400 -0.068 0.000 2.149 314 D HA -0.024 4.617 4.640 0.001 0.000 0.201 314 D C 2.418 178.688 176.300 -0.049 0.000 0.972 314 D CA 1.335 55.324 54.000 -0.018 0.000 0.835 314 D CB -0.776 40.073 40.800 0.083 0.000 0.966 314 D HN 0.676 nan 8.370 nan 0.000 0.476 315 S N 1.544 117.156 115.700 -0.146 0.000 2.402 315 S HA -0.194 4.277 4.470 0.001 0.000 0.233 315 S C 1.878 176.441 174.600 -0.061 0.000 1.030 315 S CA 0.820 58.990 58.200 -0.050 0.000 1.003 315 S CB -0.935 62.281 63.200 0.026 0.000 0.813 315 S HN 0.516 nan 8.310 nan 0.000 0.477 316 I N -0.659 119.777 120.570 -0.224 0.000 3.780 316 I HA 0.398 4.568 4.170 0.001 0.000 0.312 316 I C 0.474 176.554 176.117 -0.062 0.000 1.377 316 I CA -0.213 60.986 61.300 -0.168 0.000 1.224 316 I CB -1.225 36.616 38.000 -0.264 0.000 1.110 316 I HN 0.368 nan 8.210 nan 0.000 0.418 317 S N 0.000 115.690 115.700 -0.016 0.000 2.498 317 S HA 0.000 4.470 4.470 0.001 0.000 0.327 317 S CA 0.000 58.209 58.200 0.014 0.000 1.107 317 S CB 0.000 63.211 63.200 0.018 0.000 0.593 317 S HN 0.000 nan 8.310 nan 0.000 0.517