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 2gre_1_I DATA FIRST_RESID 4 DATA SEQUENCE HTKETXELIK ELVSIPSPSG NTAKIINFIE NYVSEWNVET KRNNKGALIL DATA SEQUENCE TVKGKNDAQH RLLTAHVDTL GAXVKEIKPD GRLSLSXIGG FRWNSVEGEY DATA SEQUENCE CEIETSSGKT YTGTILXXXX XXXXXXXXXX XXXXXXXIEV RIDERVFSAD DATA SEQUENCE EVRELGIEVG DFVSFDPRVQ ITESGYIKSR HLDDKVSVAI LLKLIKRLQD DATA SEQUENCE ENVTLPYTTH FLISNNEXXX XXXXXXIPEE TVEYLAVDXG ALXXXXXXDE DATA SEQUENCE YTVSICAKDS SGPYHYALRK HLVELAKTNH IEYKVDIYPY YXXXXXXXXX DATA SEQUENCE XXFDVKHALI GAGIDSSHAF ERTHESSIAH TEALVYAYVX SNLIE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.304 175.328 -0.041 0.000 0.993 4 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 4 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 5 T N -0.603 114.021 114.554 0.117 0.000 9.945 5 T HA -0.320 4.030 4.350 -0.000 0.000 0.410 5 T C 1.427 176.126 174.700 -0.002 0.000 1.507 5 T CA 2.516 64.632 62.100 0.026 0.000 2.480 5 T CB -0.694 68.156 68.868 -0.030 0.000 2.922 5 T HN 0.475 nan 8.240 nan 0.000 1.162 6 K N 0.416 120.820 120.400 0.006 0.000 2.202 6 K HA 0.120 4.440 4.320 -0.000 0.000 0.201 6 K C 1.956 178.568 176.600 0.021 0.000 1.051 6 K CA 1.315 57.601 56.287 -0.002 0.000 0.977 6 K CB -0.053 32.443 32.500 -0.006 0.000 0.792 6 K HN 0.591 nan 8.250 nan 0.000 0.469 7 E N 0.806 121.029 120.200 0.039 0.000 2.274 7 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 7 E C 0.301 176.944 176.600 0.071 0.000 0.996 7 E CA 0.496 56.931 56.400 0.058 0.000 0.840 7 E CB 0.143 29.880 29.700 0.062 0.000 0.772 7 E HN 0.253 nan 8.360 nan 0.000 0.491 11 L N 1.907 123.170 121.223 0.068 0.000 2.093 11 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 11 L C 1.812 178.675 176.870 -0.010 0.000 1.085 11 L CA 1.675 56.549 54.840 0.058 0.000 0.755 11 L CB -0.228 41.873 42.059 0.070 0.000 0.904 11 L HN 0.223 nan 8.230 nan 0.000 0.435 12 I N -0.356 120.207 120.570 -0.012 0.000 2.163 12 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 12 I C 2.547 178.642 176.117 -0.036 0.000 1.085 12 I CA 1.724 63.004 61.300 -0.033 0.000 1.347 12 I CB -0.503 37.483 38.000 -0.022 0.000 1.044 12 I HN 0.287 nan 8.210 nan 0.000 0.408 13 K N 1.435 121.827 120.400 -0.014 0.000 2.044 13 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 13 K C 1.960 178.539 176.600 -0.036 0.000 1.049 13 K CA 1.851 58.131 56.287 -0.011 0.000 0.927 13 K CB -0.066 32.439 32.500 0.008 0.000 0.713 13 K HN 0.367 nan 8.250 nan 0.000 0.443 14 E N 0.621 120.799 120.200 -0.037 0.000 2.038 14 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 14 E C 2.206 178.667 176.600 -0.232 0.000 1.000 14 E CA 1.651 57.995 56.400 -0.095 0.000 0.803 14 E CB -0.298 29.392 29.700 -0.016 0.000 0.750 14 E HN 0.323 nan 8.360 nan 0.000 0.448 15 L N 0.896 121.981 121.223 -0.231 0.000 2.017 15 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 15 L C 2.594 179.350 176.870 -0.191 0.000 1.073 15 L CA 0.729 55.404 54.840 -0.276 0.000 0.745 15 L CB -0.522 41.413 42.059 -0.207 0.000 0.894 15 L HN 0.021 nan 8.230 nan 0.000 0.432 16 V N -0.775 119.072 119.914 -0.112 0.000 2.688 16 V HA -0.249 3.871 4.120 -0.000 0.000 0.256 16 V C 2.138 178.211 176.094 -0.034 0.000 1.084 16 V CA 1.827 64.099 62.300 -0.048 0.000 1.103 16 V CB -0.315 31.506 31.823 -0.002 0.000 0.688 16 V HN 0.372 nan 8.190 nan 0.000 0.480 17 S N -0.857 114.797 115.700 -0.076 0.000 2.605 17 S HA 0.351 4.821 4.470 -0.000 0.000 0.217 17 S C 0.583 175.121 174.600 -0.103 0.000 0.958 17 S CA 0.058 58.221 58.200 -0.061 0.000 0.919 17 S CB -0.050 63.116 63.200 -0.057 0.000 0.780 17 S HN 0.411 nan 8.310 nan 0.000 0.507 18 I N 3.220 123.692 120.570 -0.163 0.000 2.359 18 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 18 I C -2.717 173.314 176.117 -0.144 0.000 1.018 18 I CA -2.647 58.544 61.300 -0.181 0.000 1.173 18 I CB 1.485 39.302 38.000 -0.304 0.000 1.326 18 I HN -0.194 nan 8.210 nan 0.000 0.462 19 P HA -0.047 nan 4.420 nan 0.000 0.260 19 P C -0.333 176.873 177.300 -0.155 0.000 1.172 19 P CA 0.298 63.337 63.100 -0.102 0.000 0.760 19 P CB 0.363 32.024 31.700 -0.064 0.000 0.773 20 S N 2.842 118.424 115.700 -0.197 0.000 2.605 20 S HA 0.333 4.803 4.470 -0.000 0.000 0.142 20 S C -2.776 171.692 174.600 -0.219 0.000 1.452 20 S CA -1.418 56.657 58.200 -0.208 0.000 1.240 20 S CB 0.357 63.448 63.200 -0.181 0.000 1.538 20 S HN 0.158 nan 8.310 nan 0.000 0.394 21 P HA 0.240 nan 4.420 nan 0.000 0.272 21 P C -0.114 177.115 177.300 -0.118 0.000 1.223 21 P CA 0.015 63.029 63.100 -0.143 0.000 0.784 21 P CB 0.605 32.278 31.700 -0.045 0.000 0.923 22 S N 0.942 116.630 115.700 -0.020 0.000 2.596 22 S HA 0.284 4.754 4.470 -0.000 0.000 0.298 22 S C 1.540 176.187 174.600 0.078 0.000 1.255 22 S CA 1.217 59.426 58.200 0.015 0.000 1.083 22 S CB -0.874 62.353 63.200 0.045 0.000 0.837 22 S HN 0.923 nan 8.310 nan 0.000 0.499 23 G N 3.034 111.833 108.800 -0.002 0.000 2.253 23 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.209 23 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.209 23 G C -0.052 174.663 174.900 -0.307 0.000 0.997 23 G CA -0.068 45.073 45.100 0.069 0.000 0.640 23 G HN 0.679 nan 8.290 nan 0.000 0.496 24 N N 0.559 118.869 118.700 -0.650 0.000 2.707 24 N HA 0.494 5.234 4.740 -0.000 0.000 0.249 24 N C 0.682 175.939 175.510 -0.422 0.000 1.299 24 N CA 0.562 53.131 53.050 -0.801 0.000 0.769 24 N CB 0.807 38.270 38.487 -1.708 0.000 1.236 24 N HN 0.384 nan 8.380 nan 0.000 0.524 25 T N -2.119 112.287 114.554 -0.248 0.000 3.087 25 T HA 0.319 4.669 4.350 -0.000 0.000 0.283 25 T C 1.572 176.209 174.700 -0.105 0.000 0.956 25 T CA 0.378 62.383 62.100 -0.158 0.000 0.894 25 T CB 0.254 69.058 68.868 -0.107 0.000 1.160 25 T HN 0.156 nan 8.240 nan 0.000 0.532 26 A N 3.218 125.978 122.820 -0.100 0.000 1.869 26 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 26 A C 2.351 179.912 177.584 -0.039 0.000 1.203 26 A CA 1.982 53.984 52.037 -0.058 0.000 0.638 26 A CB -0.766 18.203 19.000 -0.052 0.000 0.831 26 A HN 0.457 nan 8.150 nan 0.000 0.450 27 K N -1.110 119.260 120.400 -0.050 0.000 2.044 27 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 27 K C 1.977 178.579 176.600 0.004 0.000 1.049 27 K CA 1.814 58.087 56.287 -0.022 0.000 0.927 27 K CB -0.419 32.054 32.500 -0.045 0.000 0.713 27 K HN 0.630 nan 8.250 nan 0.000 0.443 28 I N 0.835 121.378 120.570 -0.045 0.000 2.286 28 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 28 I C 1.937 178.078 176.117 0.039 0.000 1.104 28 I CA 0.719 61.991 61.300 -0.047 0.000 1.397 28 I CB 0.060 37.982 38.000 -0.130 0.000 1.072 28 I HN 0.071 nan 8.210 nan 0.000 0.417 29 I N 1.595 122.169 120.570 0.007 0.000 2.118 29 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 29 I C 2.152 178.292 176.117 0.037 0.000 1.070 29 I CA 1.662 62.971 61.300 0.015 0.000 1.327 29 I CB -1.924 36.074 38.000 -0.005 0.000 1.034 29 I HN 0.368 nan 8.210 nan 0.000 0.405 30 N N 0.726 119.450 118.700 0.041 0.000 2.120 30 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 30 N C 1.803 177.348 175.510 0.060 0.000 1.024 30 N CA 1.061 54.132 53.050 0.035 0.000 0.852 30 N CB -0.857 37.646 38.487 0.028 0.000 1.003 30 N HN 0.322 nan 8.380 nan 0.000 0.424 31 F N 1.761 121.684 119.950 -0.045 0.000 2.069 31 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 31 F C 2.017 177.793 175.800 -0.040 0.000 1.113 31 F CA 1.334 59.314 58.000 -0.034 0.000 1.214 31 F CB -0.318 38.655 39.000 -0.046 0.000 0.978 31 F HN -0.062 nan 8.300 nan 0.000 0.474 32 I N 0.226 120.909 120.570 0.188 0.000 2.208 32 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 32 I C 2.347 178.410 176.117 -0.091 0.000 1.097 32 I CA 1.677 62.983 61.300 0.009 0.000 1.363 32 I CB -0.803 37.191 38.000 -0.011 0.000 1.051 32 I HN 0.272 nan 8.210 nan 0.000 0.413 33 E N 1.188 121.346 120.200 -0.069 0.000 2.048 33 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 33 E C 1.929 178.438 176.600 -0.152 0.000 1.021 33 E CA 1.921 58.263 56.400 -0.096 0.000 0.825 33 E CB -0.372 29.292 29.700 -0.059 0.000 0.756 33 E HN 0.606 nan 8.360 nan 0.000 0.454 34 N N -0.153 118.448 118.700 -0.165 0.000 2.018 34 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 34 N C 1.928 177.274 175.510 -0.273 0.000 1.043 34 N CA 1.203 54.129 53.050 -0.206 0.000 0.856 34 N CB -0.439 37.914 38.487 -0.224 0.000 1.042 34 N HN 0.134 nan 8.380 nan 0.000 0.423 35 Y N 1.912 121.915 120.300 -0.495 0.000 2.100 35 Y HA -0.330 4.220 4.550 -0.000 0.000 0.267 35 Y C 2.376 177.859 175.900 -0.695 0.000 1.250 35 Y CA 2.193 59.973 58.100 -0.533 0.000 1.105 35 Y CB -0.537 37.614 38.460 -0.515 0.000 0.924 35 Y HN 0.024 nan 8.280 nan 0.000 0.508 36 V N -1.981 117.543 119.914 -0.650 0.000 3.541 36 V HA -0.007 4.113 4.120 -0.000 0.000 0.267 36 V C 1.995 177.706 176.094 -0.639 0.000 1.213 36 V CA 1.115 62.700 62.300 -1.193 0.000 1.149 36 V CB -0.676 30.668 31.823 -0.800 0.000 0.822 36 V HN 0.513 nan 8.190 nan 0.000 0.462 37 S N 0.583 116.070 115.700 -0.356 0.000 2.469 37 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 37 S C 1.638 176.199 174.600 -0.065 0.000 0.998 37 S CA 1.360 59.462 58.200 -0.164 0.000 0.957 37 S CB -0.413 62.709 63.200 -0.130 0.000 0.764 37 S HN 0.670 nan 8.310 nan 0.000 0.514 38 E N 0.002 120.190 120.200 -0.021 0.000 2.400 38 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 38 E C 0.049 176.781 176.600 0.220 0.000 1.012 38 E CA -0.121 56.333 56.400 0.089 0.000 0.875 38 E CB -0.282 29.466 29.700 0.080 0.000 0.859 38 E HN 0.610 nan 8.360 nan 0.000 0.498 39 W N 2.470 123.732 121.300 -0.063 0.000 2.124 39 W HA 0.075 4.735 4.660 -0.000 0.000 0.356 39 W C 1.584 178.079 176.519 -0.041 0.000 1.302 39 W CA -0.548 56.764 57.345 -0.055 0.000 1.293 39 W CB -0.142 29.285 29.460 -0.054 0.000 1.199 39 W HN -0.039 nan 8.180 nan 0.000 0.606 40 N N 0.146 118.958 118.700 0.185 0.000 2.376 40 N HA -0.062 4.678 4.740 -0.000 0.000 0.177 40 N C 0.140 175.709 175.510 0.099 0.000 1.024 40 N CA 0.361 53.469 53.050 0.098 0.000 0.893 40 N CB -0.382 38.130 38.487 0.041 0.000 0.980 40 N HN 0.073 nan 8.380 nan 0.000 0.439 41 V N 2.919 122.916 119.914 0.139 0.000 2.742 41 V HA -0.151 3.969 4.120 -0.000 0.000 0.302 41 V C 0.920 177.066 176.094 0.087 0.000 1.133 41 V CA 0.135 62.506 62.300 0.118 0.000 1.284 41 V CB -0.453 31.462 31.823 0.154 0.000 0.850 41 V HN 0.303 nan 8.190 nan 0.000 0.494 42 E N 3.703 123.945 120.200 0.070 0.000 2.338 42 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 42 E C -0.361 176.276 176.600 0.062 0.000 1.029 42 E CA -0.404 56.031 56.400 0.057 0.000 0.872 42 E CB 1.235 30.967 29.700 0.052 0.000 1.015 42 E HN 0.729 nan 8.360 nan 0.000 0.417 43 T N 4.423 119.002 114.554 0.042 0.000 2.864 43 T HA 0.250 4.600 4.350 -0.000 0.000 0.310 43 T C -0.704 174.015 174.700 0.032 0.000 1.040 43 T CA -0.651 61.469 62.100 0.034 0.000 0.977 43 T CB 0.661 69.529 68.868 0.002 0.000 0.976 43 T HN 0.521 nan 8.240 nan 0.000 0.459 44 K N 3.055 123.481 120.400 0.044 0.000 2.177 44 K HA 0.621 4.941 4.320 -0.000 0.000 0.238 44 K C -0.462 176.155 176.600 0.028 0.000 1.015 44 K CA -0.984 55.325 56.287 0.037 0.000 0.922 44 K CB 0.778 33.306 32.500 0.046 0.000 1.127 44 K HN 0.383 nan 8.250 nan 0.000 0.469 45 R N 1.761 122.275 120.500 0.024 0.000 2.574 45 R HA 0.204 4.544 4.340 -0.000 0.000 0.288 45 R C -0.915 175.398 176.300 0.021 0.000 1.004 45 R CA -0.656 55.455 56.100 0.020 0.000 0.895 45 R CB 1.447 31.755 30.300 0.013 0.000 1.191 45 R HN 0.814 nan 8.270 nan 0.000 0.444 46 N N 0.933 119.646 118.700 0.023 0.000 2.482 46 N HA -0.048 4.692 4.740 -0.000 0.000 0.260 46 N C 0.964 176.487 175.510 0.022 0.000 1.236 46 N CA -0.251 52.814 53.050 0.025 0.000 0.938 46 N CB 0.784 39.289 38.487 0.030 0.000 1.128 46 N HN 0.375 nan 8.380 nan 0.000 0.448 47 N N 1.577 120.292 118.700 0.024 0.000 2.205 47 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 47 N C 0.642 176.166 175.510 0.023 0.000 1.015 47 N CA 1.474 54.537 53.050 0.023 0.000 0.862 47 N CB 0.145 38.647 38.487 0.025 0.000 0.986 47 N HN 0.478 nan 8.380 nan 0.000 0.429 48 K N -1.279 119.136 120.400 0.026 0.000 2.486 48 K HA 0.167 4.487 4.320 -0.000 0.000 0.194 48 K C 0.983 177.593 176.600 0.017 0.000 1.033 48 K CA 0.610 56.912 56.287 0.025 0.000 1.004 48 K CB 0.171 32.690 32.500 0.031 0.000 0.798 48 K HN 0.265 nan 8.250 nan 0.000 0.495 49 G N 0.154 108.963 108.800 0.015 0.000 2.179 49 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 49 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 49 G C 0.245 175.151 174.900 0.010 0.000 0.990 49 G CA -0.119 44.985 45.100 0.008 0.000 0.646 49 G HN 0.448 nan 8.290 nan 0.000 0.517 50 A N -0.486 122.346 122.820 0.020 0.000 2.327 50 A HA 0.803 5.123 4.320 -0.000 0.000 0.255 50 A C 0.028 177.628 177.584 0.026 0.000 1.099 50 A CA 0.459 52.512 52.037 0.026 0.000 0.801 50 A CB 0.913 19.935 19.000 0.037 0.000 1.062 50 A HN 1.371 nan 8.150 nan 0.000 0.496 51 L N 0.601 121.843 121.223 0.031 0.000 2.381 51 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 51 L C -1.658 175.242 176.870 0.050 0.000 0.988 51 L CA -0.449 54.410 54.840 0.031 0.000 0.824 51 L CB 1.629 43.700 42.059 0.019 0.000 1.263 51 L HN 0.561 nan 8.230 nan 0.000 0.410 52 I N 5.834 126.439 120.570 0.059 0.000 2.411 52 I HA 0.373 4.543 4.170 -0.000 0.000 0.284 52 I C -0.703 175.489 176.117 0.126 0.000 1.012 52 I CA -0.046 61.308 61.300 0.090 0.000 1.119 52 I CB 1.472 39.514 38.000 0.071 0.000 1.261 52 I HN 0.350 nan 8.210 nan 0.000 0.448 53 L N 5.796 127.126 121.223 0.179 0.000 2.295 53 L HA 0.649 4.989 4.340 -0.000 0.000 0.285 53 L C -0.345 176.708 176.870 0.305 0.000 1.035 53 L CA -0.387 54.572 54.840 0.199 0.000 0.806 53 L CB 1.589 43.741 42.059 0.154 0.000 1.214 53 L HN 0.491 nan 8.230 nan 0.000 0.426 54 T N 2.326 117.007 114.554 0.211 0.000 2.847 54 T HA 0.406 4.756 4.350 -0.000 0.000 0.291 54 T C -0.262 174.490 174.700 0.085 0.000 0.998 54 T CA -0.405 61.769 62.100 0.123 0.000 0.967 54 T CB 2.014 70.938 68.868 0.093 0.000 0.954 54 T HN 0.182 nan 8.240 nan 0.000 0.441 55 V N 4.307 124.278 119.914 0.095 0.000 2.328 55 V HA 0.337 4.457 4.120 -0.000 0.000 0.278 55 V C 0.614 176.669 176.094 -0.065 0.000 1.021 55 V CA -0.966 61.362 62.300 0.045 0.000 0.838 55 V CB 1.095 32.980 31.823 0.102 0.000 0.999 55 V HN 0.729 nan 8.190 nan 0.000 0.447 56 K N 2.855 123.210 120.400 -0.075 0.000 2.489 56 K HA 0.357 4.677 4.320 -0.000 0.000 0.278 56 K C 0.617 177.154 176.600 -0.105 0.000 1.000 56 K CA 0.350 56.569 56.287 -0.113 0.000 1.012 56 K CB 0.824 33.286 32.500 -0.063 0.000 0.903 56 K HN 0.916 nan 8.250 nan 0.000 0.485 57 G N 1.472 110.190 108.800 -0.137 0.000 2.932 57 G HA2 0.145 4.105 3.960 -0.000 0.000 0.283 57 G HA3 0.145 4.105 3.960 -0.000 0.000 0.283 57 G C 0.315 175.148 174.900 -0.112 0.000 1.336 57 G CA -0.437 44.589 45.100 -0.122 0.000 1.056 57 G HN 0.560 nan 8.290 nan 0.000 0.522 58 K N -0.105 120.210 120.400 -0.142 0.000 2.001 58 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 58 K C 0.971 177.512 176.600 -0.098 0.000 1.048 58 K CA 1.077 57.290 56.287 -0.123 0.000 0.932 58 K CB -0.182 32.226 32.500 -0.154 0.000 0.715 58 K HN 0.386 nan 8.250 nan 0.000 0.437 59 N N 1.354 119.975 118.700 -0.132 0.000 2.415 59 N HA -0.013 4.727 4.740 -0.000 0.000 0.246 59 N C -0.975 174.580 175.510 0.074 0.000 1.078 59 N CA 0.000 53.034 53.050 -0.027 0.000 0.942 59 N CB 0.998 39.467 38.487 -0.030 0.000 1.140 59 N HN 0.247 nan 8.380 nan 0.000 0.501 60 D N 2.307 122.764 120.400 0.094 0.000 2.358 60 D HA 0.287 4.927 4.640 -0.000 0.000 0.224 60 D C 0.831 177.331 176.300 0.333 0.000 1.123 60 D CA 0.035 54.147 54.000 0.187 0.000 0.833 60 D CB 0.353 41.222 40.800 0.115 0.000 0.946 60 D HN 0.557 nan 8.370 nan 0.000 0.505 61 A N -0.572 122.384 122.820 0.225 0.000 2.055 61 A HA 0.265 4.585 4.320 -0.000 0.000 0.205 61 A C 0.827 178.451 177.584 0.067 0.000 1.235 61 A CA 0.075 52.175 52.037 0.105 0.000 0.822 61 A CB 0.283 19.324 19.000 0.069 0.000 0.903 61 A HN 0.229 nan 8.150 nan 0.000 0.473 62 Q N 0.060 119.977 119.800 0.195 0.000 2.312 62 Q HA 0.543 4.883 4.340 -0.000 0.000 0.263 62 Q C -1.253 174.955 176.000 0.347 0.000 0.995 62 Q CA -0.286 55.601 55.803 0.140 0.000 0.853 62 Q CB 1.796 30.572 28.738 0.064 0.000 1.300 62 Q HN 0.708 nan 8.270 nan 0.000 0.448 63 H N 0.405 119.469 119.070 -0.009 0.000 2.771 63 H HA 0.643 5.199 4.556 -0.000 0.000 0.367 63 H C -0.823 174.460 175.328 -0.075 0.000 1.172 63 H CA -1.160 54.896 56.048 0.013 0.000 1.186 63 H CB 2.129 31.983 29.762 0.152 0.000 1.790 63 H HN 0.292 nan 8.280 nan 0.000 0.556 64 R N 1.135 121.653 120.500 0.031 0.000 2.740 64 R HA 0.488 4.828 4.340 -0.000 0.000 0.282 64 R C -1.856 174.410 176.300 -0.057 0.000 0.969 64 R CA -0.718 55.343 56.100 -0.066 0.000 0.918 64 R CB 1.276 31.477 30.300 -0.164 0.000 1.175 64 R HN 0.510 nan 8.270 nan 0.000 0.464 65 L N 4.870 126.035 121.223 -0.096 0.000 2.404 65 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 65 L C -1.712 174.977 176.870 -0.302 0.000 0.980 65 L CA -1.040 53.660 54.840 -0.233 0.000 0.836 65 L CB 1.413 43.267 42.059 -0.341 0.000 1.238 65 L HN 0.531 nan 8.230 nan 0.000 0.408 66 L N 4.039 125.059 121.223 -0.339 0.000 2.289 66 L HA 0.557 4.897 4.340 -0.000 0.000 0.285 66 L C 0.383 177.172 176.870 -0.135 0.000 1.049 66 L CA 0.234 54.962 54.840 -0.187 0.000 0.804 66 L CB 1.621 43.632 42.059 -0.080 0.000 1.195 66 L HN 0.471 nan 8.230 nan 0.000 0.428 67 T N 2.232 116.737 114.554 -0.082 0.000 2.887 67 T HA 0.923 5.273 4.350 -0.000 0.000 0.288 67 T C -0.934 173.829 174.700 0.104 0.000 1.021 67 T CA -0.316 61.791 62.100 0.012 0.000 1.000 67 T CB 1.278 70.143 68.868 -0.005 0.000 1.034 67 T HN 0.776 nan 8.240 nan 0.000 0.467 68 A N 3.434 126.320 122.820 0.108 0.000 2.539 68 A HA 0.752 5.072 4.320 -0.000 0.000 0.296 68 A C -0.890 176.751 177.584 0.095 0.000 1.073 68 A CA -0.866 51.222 52.037 0.085 0.000 0.700 68 A CB 1.210 20.226 19.000 0.027 0.000 1.296 68 A HN 1.020 nan 8.150 nan 0.000 0.405 69 H N 0.181 119.275 119.070 0.041 0.000 2.499 69 H HA 0.599 5.155 4.556 -0.000 0.000 0.340 69 H C 0.139 175.462 175.328 -0.009 0.000 1.148 69 H CA -0.163 55.899 56.048 0.023 0.000 1.215 69 H CB 1.349 31.131 29.762 0.033 0.000 1.529 69 H HN 0.645 nan 8.280 nan 0.000 0.510 70 V N -1.252 118.694 119.914 0.054 0.000 3.661 70 V HA 0.032 4.152 4.120 -0.000 0.000 0.271 70 V C 0.432 176.514 176.094 -0.020 0.000 1.315 70 V CA -0.010 62.270 62.300 -0.032 0.000 1.072 70 V CB -0.213 31.581 31.823 -0.049 0.000 0.830 70 V HN 0.776 nan 8.190 nan 0.000 0.443 71 D N 2.608 123.047 120.400 0.066 0.000 2.382 71 D HA 0.313 4.953 4.640 -0.000 0.000 0.245 71 D C 0.377 176.702 176.300 0.041 0.000 1.120 71 D CA 0.749 54.761 54.000 0.019 0.000 0.890 71 D CB 1.695 42.510 40.800 0.026 0.000 1.201 71 D HN 0.502 nan 8.370 nan 0.000 0.433 72 T N -1.401 113.099 114.554 -0.090 0.000 2.905 72 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 72 T C 0.663 175.329 174.700 -0.056 0.000 1.031 72 T CA -1.084 60.931 62.100 -0.141 0.000 1.002 72 T CB 0.613 69.145 68.868 -0.561 0.000 1.200 72 T HN 0.341 nan 8.240 nan 0.000 0.560 73 L N 0.553 121.793 121.223 0.029 0.000 2.476 73 L HA 0.635 4.975 4.340 -0.000 0.000 0.264 73 L C 1.217 178.074 176.870 -0.021 0.000 1.224 73 L CA 0.131 55.036 54.840 0.109 0.000 0.821 73 L CB -0.112 42.033 42.059 0.145 0.000 1.101 73 L HN 1.185 nan 8.230 nan 0.000 0.488 74 G N -0.460 108.315 108.800 -0.042 0.000 2.393 74 G HA2 0.642 4.602 3.960 -0.000 0.000 0.264 74 G HA3 0.642 4.602 3.960 -0.000 0.000 0.264 74 G C -2.034 172.828 174.900 -0.064 0.000 1.221 74 G CA 0.159 44.985 45.100 -0.457 0.000 0.912 74 G HN 0.940 nan 8.290 nan 0.000 0.483 78 K N 2.438 122.831 120.400 -0.012 0.000 2.360 78 K HA 0.518 4.838 4.320 -0.000 0.000 0.196 78 K C 0.308 176.896 176.600 -0.020 0.000 1.049 78 K CA 0.226 56.503 56.287 -0.016 0.000 1.049 78 K CB 1.445 33.943 32.500 -0.002 0.000 0.881 78 K HN 0.649 nan 8.250 nan 0.000 0.542 79 E N 0.634 120.822 120.200 -0.021 0.000 2.431 79 E HA 0.223 4.573 4.350 -0.000 0.000 0.287 79 E C -1.593 174.994 176.600 -0.023 0.000 1.032 79 E CA -0.587 55.800 56.400 -0.022 0.000 0.839 79 E CB 1.570 31.256 29.700 -0.023 0.000 1.218 79 E HN 0.183 nan 8.360 nan 0.000 0.424 80 I N 3.904 124.461 120.570 -0.022 0.000 2.328 80 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 80 I C 0.343 176.447 176.117 -0.022 0.000 1.012 80 I CA -0.616 60.669 61.300 -0.025 0.000 1.195 80 I CB 1.040 39.024 38.000 -0.028 0.000 1.350 80 I HN 0.188 nan 8.210 nan 0.000 0.464 81 K N 6.790 127.177 120.400 -0.022 0.000 2.180 81 K HA 0.185 4.505 4.320 -0.000 0.000 0.251 81 K C -1.558 175.036 176.600 -0.010 0.000 1.014 81 K CA -1.267 55.010 56.287 -0.017 0.000 0.913 81 K CB 0.562 33.051 32.500 -0.017 0.000 1.008 81 K HN 0.233 nan 8.250 nan 0.000 0.490 82 P HA -0.169 nan 4.420 nan 0.000 0.218 82 P C 0.429 177.740 177.300 0.018 0.000 1.149 82 P CA 1.214 64.317 63.100 0.005 0.000 0.817 82 P CB 0.059 31.762 31.700 0.005 0.000 0.785 83 D N -1.296 119.115 120.400 0.018 0.000 2.378 83 D HA -0.001 4.639 4.640 -0.000 0.000 0.227 83 D C 1.451 177.778 176.300 0.045 0.000 1.012 83 D CA 0.960 54.983 54.000 0.038 0.000 0.905 83 D CB -0.847 39.971 40.800 0.029 0.000 0.895 83 D HN 0.274 nan 8.370 nan 0.000 0.532 84 G N -0.049 108.758 108.800 0.011 0.000 2.213 84 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 84 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 84 G C 0.473 175.350 174.900 -0.039 0.000 0.992 84 G CA -0.127 44.957 45.100 -0.026 0.000 0.632 84 G HN 0.379 nan 8.290 nan 0.000 0.511 85 R N -0.451 120.037 120.500 -0.019 0.000 2.546 85 R HA 0.704 5.044 4.340 -0.000 0.000 0.266 85 R C -0.427 175.858 176.300 -0.025 0.000 1.086 85 R CA -0.402 55.686 56.100 -0.020 0.000 1.160 85 R CB 0.644 30.936 30.300 -0.012 0.000 1.138 85 R HN 0.158 nan 8.270 nan 0.000 0.567 86 L N 0.030 121.240 121.223 -0.020 0.000 2.346 86 L HA 0.335 4.674 4.340 -0.000 0.000 0.274 86 L C 0.198 177.052 176.870 -0.026 0.000 1.007 86 L CA -0.284 54.545 54.840 -0.018 0.000 0.818 86 L CB 1.823 43.881 42.059 -0.002 0.000 1.284 86 L HN 0.512 nan 8.230 nan 0.000 0.424 87 S N 2.498 118.179 115.700 -0.033 0.000 2.586 87 S HA 0.741 5.211 4.470 -0.000 0.000 0.274 87 S C -0.299 174.282 174.600 -0.031 0.000 1.281 87 S CA -0.419 57.749 58.200 -0.053 0.000 1.035 87 S CB 0.688 63.858 63.200 -0.050 0.000 0.962 87 S HN 0.351 nan 8.310 nan 0.000 0.512 88 L N 1.753 122.938 121.223 -0.062 0.000 2.342 88 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 88 L C 0.285 177.218 176.870 0.104 0.000 1.008 88 L CA -0.463 54.397 54.840 0.034 0.000 0.818 88 L CB 2.043 44.150 42.059 0.079 0.000 1.296 88 L HN 0.545 nan 8.230 nan 0.000 0.427 92 G N 3.690 112.526 108.800 0.060 0.000 2.712 92 G HA2 0.162 4.122 3.960 -0.000 0.000 0.683 92 G HA3 0.162 4.122 3.960 -0.000 0.000 0.683 92 G C -0.232 174.623 174.900 -0.075 0.000 1.320 92 G CA -0.380 44.750 45.100 0.050 0.000 0.847 92 G HN 1.180 nan 8.290 nan 0.000 0.553 93 G N 0.172 108.903 108.800 -0.115 0.000 2.504 93 G HA2 0.837 4.797 3.960 -0.000 0.000 0.326 93 G HA3 0.837 4.797 3.960 -0.000 0.000 0.326 93 G C -0.154 174.599 174.900 -0.245 0.000 1.073 93 G CA 0.391 45.337 45.100 -0.257 0.000 1.030 93 G HN 1.637 nan 8.290 nan 0.000 0.448 94 F N 0.347 120.092 119.950 -0.343 0.000 2.849 94 F HA 0.776 5.303 4.527 -0.000 0.000 0.341 94 F C -0.246 175.356 175.800 -0.331 0.000 1.185 94 F CA -1.918 55.889 58.000 -0.321 0.000 1.007 94 F CB 1.365 40.215 39.000 -0.250 0.000 1.454 94 F HN 0.120 nan 8.300 nan 0.000 0.518 95 R N 0.023 120.540 120.500 0.028 0.000 2.445 95 R HA 0.203 4.543 4.340 -0.000 0.000 0.308 95 R C -0.323 176.053 176.300 0.127 0.000 0.961 95 R CA -0.622 55.443 56.100 -0.058 0.000 0.862 95 R CB 1.476 31.768 30.300 -0.013 0.000 1.144 95 R HN 0.955 nan 8.270 nan 0.000 0.447 96 W N 1.970 123.303 121.300 0.055 0.000 2.358 96 W HA -0.199 4.461 4.660 -0.000 0.000 0.303 96 W C 1.786 178.350 176.519 0.075 0.000 1.208 96 W CA 0.593 58.008 57.345 0.117 0.000 1.274 96 W CB -0.011 29.467 29.460 0.031 0.000 1.138 96 W HN 0.634 nan 8.180 nan 0.000 0.515 97 N N 0.470 119.329 118.700 0.265 0.000 2.091 97 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 97 N C 1.551 177.158 175.510 0.161 0.000 1.021 97 N CA 2.033 55.186 53.050 0.172 0.000 0.862 97 N CB -1.740 36.823 38.487 0.126 0.000 1.018 97 N HN 0.157 nan 8.380 nan 0.000 0.429 98 S N -0.184 115.594 115.700 0.129 0.000 2.711 98 S HA 0.024 4.494 4.470 -0.000 0.000 0.237 98 S C 1.167 175.714 174.600 -0.087 0.000 0.971 98 S CA 0.633 58.851 58.200 0.031 0.000 0.964 98 S CB -0.645 62.442 63.200 -0.189 0.000 0.775 98 S HN 0.315 nan 8.310 nan 0.000 0.540 99 V N -3.550 116.358 119.914 -0.010 0.000 3.440 99 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 99 V C 0.045 176.125 176.094 -0.024 0.000 1.555 99 V CA -0.613 61.596 62.300 -0.152 0.000 1.095 99 V CB -0.639 30.881 31.823 -0.505 0.000 0.936 99 V HN 0.352 nan 8.190 nan 0.000 0.452 100 E N 1.570 121.808 120.200 0.063 0.000 2.529 100 E HA 0.352 4.702 4.350 -0.000 0.000 0.259 100 E C 1.445 178.059 176.600 0.022 0.000 0.966 100 E CA 1.402 57.833 56.400 0.052 0.000 0.937 100 E CB 0.434 30.169 29.700 0.059 0.000 0.923 100 E HN 0.936 nan 8.360 nan 0.000 0.468 101 G N 3.666 112.482 108.800 0.026 0.000 2.199 101 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 101 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 101 G C 0.061 174.954 174.900 -0.012 0.000 0.982 101 G CA 0.167 45.280 45.100 0.022 0.000 0.632 101 G HN 0.559 nan 8.290 nan 0.000 0.529 102 E N 0.118 120.298 120.200 -0.033 0.000 2.390 102 E HA 0.357 4.707 4.350 -0.000 0.000 0.261 102 E C 0.245 176.911 176.600 0.109 0.000 1.076 102 E CA -0.319 56.027 56.400 -0.089 0.000 0.905 102 E CB 0.377 30.016 29.700 -0.102 0.000 0.984 102 E HN 0.511 nan 8.360 nan 0.000 0.427 103 Y N 0.226 120.565 120.300 0.065 0.000 2.304 103 Y HA 0.199 4.749 4.550 -0.000 0.000 0.327 103 Y C 1.010 176.994 175.900 0.140 0.000 1.209 103 Y CA -0.989 57.163 58.100 0.087 0.000 1.299 103 Y CB 0.784 39.284 38.460 0.067 0.000 1.249 103 Y HN 0.487 nan 8.280 nan 0.000 0.519 104 C N 0.329 119.824 119.300 0.325 0.000 3.213 104 C HA 0.780 5.240 4.460 -0.000 0.000 0.319 104 C C -0.820 174.287 174.990 0.195 0.000 1.386 104 C CA -0.974 58.214 59.018 0.284 0.000 1.494 104 C CB 1.585 29.531 27.740 0.343 0.000 1.905 104 C HN 0.909 nan 8.230 nan 0.000 0.456 105 E N -0.243 120.053 120.200 0.160 0.000 2.312 105 E HA 0.815 5.165 4.350 -0.000 0.000 0.267 105 E C -1.665 175.011 176.600 0.126 0.000 0.894 105 E CA -0.664 55.808 56.400 0.121 0.000 0.773 105 E CB 1.814 31.565 29.700 0.084 0.000 1.241 105 E HN 0.674 nan 8.360 nan 0.000 0.432 106 I N 2.275 122.927 120.570 0.138 0.000 2.499 106 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 106 I C -0.615 175.593 176.117 0.151 0.000 1.048 106 I CA -0.529 60.866 61.300 0.157 0.000 1.062 106 I CB 1.992 40.101 38.000 0.182 0.000 1.238 106 I HN 0.419 nan 8.210 nan 0.000 0.426 107 E N 5.142 125.427 120.200 0.141 0.000 2.133 107 E HA 0.386 4.736 4.350 -0.000 0.000 0.274 107 E C -0.498 176.185 176.600 0.137 0.000 0.930 107 E CA -0.576 55.892 56.400 0.114 0.000 0.770 107 E CB 1.301 31.059 29.700 0.097 0.000 1.104 107 E HN 0.690 nan 8.360 nan 0.000 0.403 108 T N 1.367 115.995 114.554 0.124 0.000 2.882 108 T HA 0.109 4.459 4.350 -0.000 0.000 0.287 108 T C 1.285 176.041 174.700 0.093 0.000 1.014 108 T CA -0.480 61.694 62.100 0.124 0.000 1.049 108 T CB 1.581 70.539 68.868 0.151 0.000 1.001 108 T HN 0.339 nan 8.240 nan 0.000 0.525 109 S N 1.265 117.015 115.700 0.084 0.000 2.389 109 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 109 S C 2.080 176.713 174.600 0.055 0.000 1.052 109 S CA 1.909 60.152 58.200 0.071 0.000 1.053 109 S CB -0.825 62.409 63.200 0.056 0.000 0.886 109 S HN 0.989 nan 8.310 nan 0.000 0.456 110 S N -0.099 115.631 115.700 0.050 0.000 2.720 110 S HA 0.360 4.830 4.470 -0.000 0.000 0.222 110 S C 1.437 176.048 174.600 0.019 0.000 0.958 110 S CA 0.754 58.974 58.200 0.033 0.000 0.943 110 S CB -0.144 63.077 63.200 0.035 0.000 0.779 110 S HN 0.821 nan 8.310 nan 0.000 0.526 111 G N 0.629 109.441 108.800 0.020 0.000 2.253 111 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 111 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 111 G C 0.136 175.018 174.900 -0.030 0.000 0.998 111 G CA 0.254 45.354 45.100 0.000 0.000 0.621 111 G HN 0.679 nan 8.290 nan 0.000 0.524 112 K N 2.238 122.613 120.400 -0.041 0.000 2.412 112 K HA 0.527 4.847 4.320 -0.000 0.000 0.281 112 K C 0.844 177.318 176.600 -0.211 0.000 1.027 112 K CA 0.754 56.957 56.287 -0.140 0.000 0.989 112 K CB 0.435 32.866 32.500 -0.114 0.000 0.935 112 K HN 0.553 nan 8.250 nan 0.000 0.475 113 T N 0.996 115.338 114.554 -0.354 0.000 2.912 113 T HA 0.632 4.982 4.350 -0.000 0.000 0.288 113 T C -0.922 173.443 174.700 -0.558 0.000 1.030 113 T CA -0.671 61.255 62.100 -0.289 0.000 1.020 113 T CB 0.652 69.448 68.868 -0.121 0.000 1.056 113 T HN 0.390 nan 8.240 nan 0.000 0.480 114 Y N -0.221 120.088 120.300 0.015 0.000 2.562 114 Y HA 0.567 5.117 4.550 -0.000 0.000 0.345 114 Y C 0.677 176.585 175.900 0.012 0.000 1.045 114 Y CA -1.111 56.992 58.100 0.005 0.000 1.028 114 Y CB 2.316 40.775 38.460 -0.002 0.000 1.297 114 Y HN 1.025 nan 8.280 nan 0.000 0.463 115 T N -0.993 113.660 114.554 0.165 0.000 2.927 115 T HA 0.919 5.269 4.350 -0.000 0.000 0.281 115 T C 0.101 174.847 174.700 0.077 0.000 0.998 115 T CA -0.150 62.004 62.100 0.090 0.000 1.019 115 T CB 1.684 70.560 68.868 0.014 0.000 1.061 115 T HN 1.024 nan 8.240 nan 0.000 0.518 116 G N 0.020 108.865 108.800 0.076 0.000 2.682 116 G HA2 0.621 4.581 3.960 -0.000 0.000 0.303 116 G HA3 0.621 4.581 3.960 -0.000 0.000 0.303 116 G C -1.389 173.582 174.900 0.119 0.000 1.341 116 G CA -0.876 44.266 45.100 0.071 0.000 0.784 116 G HN 0.892 nan 8.290 nan 0.000 0.497 117 T N 0.488 115.124 114.554 0.137 0.000 2.886 117 T HA 0.513 4.862 4.350 -0.000 0.000 0.292 117 T C -0.280 174.513 174.700 0.154 0.000 1.012 117 T CA -0.236 61.993 62.100 0.215 0.000 0.982 117 T CB 1.703 70.709 68.868 0.229 0.000 1.018 117 T HN 0.446 nan 8.240 nan 0.000 0.451 118 I N 3.435 124.101 120.570 0.159 0.000 2.471 118 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 118 I C -0.117 176.041 176.117 0.069 0.000 1.079 118 I CA 0.005 61.375 61.300 0.116 0.000 1.398 118 I CB 0.287 38.364 38.000 0.128 0.000 1.403 118 I HN 0.349 nan 8.210 nan 0.000 0.530 142 E N 4.845 124.953 120.200 -0.154 0.000 2.437 142 E HA 0.753 5.103 4.350 -0.000 0.000 0.280 142 E C -1.903 174.686 176.600 -0.018 0.000 1.044 142 E CA -0.858 55.494 56.400 -0.080 0.000 0.826 142 E CB 2.679 32.344 29.700 -0.058 0.000 1.358 142 E HN 0.110 nan 8.360 nan 0.000 0.459 143 V N 1.455 121.374 119.914 0.009 0.000 2.350 143 V HA 0.369 4.489 4.120 -0.000 0.000 0.285 143 V C -0.024 176.085 176.094 0.025 0.000 1.014 143 V CA -0.763 61.564 62.300 0.045 0.000 0.831 143 V CB 1.155 33.019 31.823 0.069 0.000 1.000 143 V HN 0.608 nan 8.190 nan 0.000 0.433 144 R N 5.603 126.122 120.500 0.032 0.000 2.288 144 R HA 0.360 4.700 4.340 -0.000 0.000 0.330 144 R C -0.494 175.812 176.300 0.010 0.000 1.069 144 R CA -0.256 55.854 56.100 0.017 0.000 0.941 144 R CB 0.188 30.505 30.300 0.028 0.000 0.998 144 R HN 0.670 nan 8.270 nan 0.000 0.452 145 I N 3.242 123.799 120.570 -0.022 0.000 2.638 145 I HA -0.005 4.165 4.170 -0.000 0.000 0.286 145 I C 0.389 176.478 176.117 -0.047 0.000 1.088 145 I CA -0.031 61.248 61.300 -0.036 0.000 1.397 145 I CB 0.759 38.701 38.000 -0.096 0.000 1.414 145 I HN 0.374 nan 8.210 nan 0.000 0.566 146 D N 5.510 125.894 120.400 -0.027 0.000 2.619 146 D HA 0.285 4.925 4.640 -0.000 0.000 0.224 146 D C -0.352 175.928 176.300 -0.035 0.000 1.133 146 D CA 0.390 54.371 54.000 -0.031 0.000 1.017 146 D CB 0.064 40.846 40.800 -0.030 0.000 1.077 146 D HN 0.350 nan 8.370 nan 0.000 0.503 147 E N 0.073 120.222 120.200 -0.085 0.000 2.451 147 E HA 0.127 4.477 4.350 -0.000 0.000 0.295 147 E C -0.678 175.796 176.600 -0.210 0.000 0.966 147 E CA -0.551 55.775 56.400 -0.123 0.000 0.808 147 E CB 1.116 30.707 29.700 -0.182 0.000 1.242 147 E HN -0.003 nan 8.360 nan 0.000 0.412 148 R N 1.688 122.062 120.500 -0.209 0.000 3.491 148 R HA 0.152 4.492 4.340 -0.000 0.000 0.186 148 R C 0.089 175.937 176.300 -0.754 0.000 1.737 148 R CA 0.079 55.950 56.100 -0.382 0.000 1.218 148 R CB -0.834 29.391 30.300 -0.126 0.000 1.301 148 R HN 0.200 nan 8.270 nan 0.000 0.703 149 V N -1.150 118.218 119.914 -0.909 0.000 2.604 149 V HA 0.523 4.643 4.120 -0.000 0.000 0.305 149 V C -0.206 175.321 176.094 -0.945 0.000 1.043 149 V CA -0.895 60.914 62.300 -0.819 0.000 0.888 149 V CB 1.512 33.096 31.823 -0.399 0.000 0.995 149 V HN 0.355 nan 8.190 nan 0.000 0.429 150 F N 2.475 122.406 119.950 -0.032 0.000 2.815 150 F HA 0.638 5.165 4.527 -0.000 0.000 0.335 150 F C 0.630 176.416 175.800 -0.024 0.000 1.179 150 F CA 0.185 58.170 58.000 -0.025 0.000 1.204 150 F CB 0.862 39.851 39.000 -0.019 0.000 1.050 150 F HN 0.843 nan 8.300 nan 0.000 0.510 151 S N -0.948 114.779 115.700 0.044 0.000 2.614 151 S HA 0.602 5.072 4.470 -0.000 0.000 0.280 151 S C 0.483 175.073 174.600 -0.017 0.000 1.111 151 S CA -0.414 57.803 58.200 0.030 0.000 0.847 151 S CB 0.913 64.142 63.200 0.049 0.000 1.079 151 S HN 0.167 nan 8.310 nan 0.000 0.452 152 A N 1.803 124.615 122.820 -0.012 0.000 1.915 152 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 152 A C 1.798 179.364 177.584 -0.029 0.000 1.198 152 A CA 2.574 54.597 52.037 -0.023 0.000 0.647 152 A CB -1.385 17.607 19.000 -0.014 0.000 0.825 152 A HN 0.906 nan 8.150 nan 0.000 0.456 153 D N -0.735 119.655 120.400 -0.018 0.000 2.097 153 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 153 D C 1.977 178.257 176.300 -0.033 0.000 0.989 153 D CA 1.484 55.473 54.000 -0.018 0.000 0.827 153 D CB -0.413 40.383 40.800 -0.006 0.000 0.966 153 D HN 0.675 nan 8.370 nan 0.000 0.456 154 E N 0.008 120.184 120.200 -0.040 0.000 2.209 154 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 154 E C 2.129 178.661 176.600 -0.113 0.000 0.993 154 E CA 0.511 56.868 56.400 -0.072 0.000 0.819 154 E CB 0.258 29.905 29.700 -0.088 0.000 0.745 154 E HN 0.157 nan 8.360 nan 0.000 0.477 155 V N 0.564 120.412 119.914 -0.110 0.000 2.500 155 V HA -0.117 4.003 4.120 -0.000 0.000 0.243 155 V C 2.129 178.156 176.094 -0.112 0.000 1.039 155 V CA 1.072 63.286 62.300 -0.142 0.000 1.053 155 V CB -0.310 31.440 31.823 -0.123 0.000 0.695 155 V HN 0.133 nan 8.190 nan 0.000 0.463 156 R N 0.249 120.709 120.500 -0.067 0.000 2.117 156 R HA -0.220 4.120 4.340 -0.000 0.000 0.243 156 R C 2.252 178.530 176.300 -0.037 0.000 1.143 156 R CA 1.860 57.936 56.100 -0.041 0.000 0.968 156 R CB -0.316 29.969 30.300 -0.025 0.000 0.863 156 R HN 0.618 nan 8.270 nan 0.000 0.444 157 E N 0.303 120.476 120.200 -0.046 0.000 2.130 157 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 157 E C 1.724 178.308 176.600 -0.028 0.000 0.998 157 E CA 0.902 57.283 56.400 -0.032 0.000 0.806 157 E CB -0.058 29.621 29.700 -0.035 0.000 0.738 157 E HN 0.099 nan 8.360 nan 0.000 0.459 158 L N -0.723 120.451 121.223 -0.082 0.000 2.261 158 L HA -0.103 4.237 4.340 -0.000 0.000 0.216 158 L C 1.900 178.812 176.870 0.070 0.000 1.114 158 L CA 2.053 56.839 54.840 -0.090 0.000 0.777 158 L CB -0.849 40.945 42.059 -0.441 0.000 0.910 158 L HN 0.400 nan 8.230 nan 0.000 0.440 159 G N -1.657 107.166 108.800 0.038 0.000 2.218 159 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 159 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 159 G C 0.483 175.424 174.900 0.068 0.000 0.994 159 G CA 0.001 45.149 45.100 0.079 0.000 0.637 159 G HN 0.278 nan 8.290 nan 0.000 0.505 160 I N 1.182 121.770 120.570 0.029 0.000 2.692 160 I HA 0.500 4.670 4.170 -0.000 0.000 0.284 160 I C 0.476 176.594 176.117 0.002 0.000 1.159 160 I CA 0.415 61.726 61.300 0.018 0.000 1.423 160 I CB 1.088 39.066 38.000 -0.037 0.000 1.380 160 I HN 0.134 nan 8.210 nan 0.000 0.580 161 E N 4.319 124.524 120.200 0.009 0.000 2.372 161 E HA 0.372 4.722 4.350 -0.000 0.000 0.279 161 E C -1.136 175.457 176.600 -0.011 0.000 0.946 161 E CA -0.710 55.689 56.400 -0.002 0.000 0.769 161 E CB 1.885 31.589 29.700 0.007 0.000 1.230 161 E HN 0.200 nan 8.360 nan 0.000 0.442 162 V N 2.809 122.711 119.914 -0.020 0.000 2.872 162 V HA 0.241 4.361 4.120 -0.000 0.000 0.302 162 V C 1.680 177.745 176.094 -0.049 0.000 1.166 162 V CA 1.886 64.166 62.300 -0.033 0.000 1.298 162 V CB 0.182 31.988 31.823 -0.028 0.000 0.894 162 V HN 1.023 nan 8.190 nan 0.000 0.509 163 G N 2.697 111.444 108.800 -0.088 0.000 2.213 163 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 163 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 163 G C -0.137 174.624 174.900 -0.233 0.000 0.991 163 G CA 0.075 45.086 45.100 -0.148 0.000 0.629 163 G HN 0.726 nan 8.290 nan 0.000 0.517 164 D N 0.564 120.884 120.400 -0.133 0.000 2.350 164 D HA 0.479 5.119 4.640 -0.000 0.000 0.249 164 D C 0.522 176.736 176.300 -0.144 0.000 1.119 164 D CA -0.155 53.804 54.000 -0.068 0.000 0.886 164 D CB 0.264 41.084 40.800 0.035 0.000 1.195 164 D HN 0.133 nan 8.370 nan 0.000 0.437 165 F N 1.132 121.095 119.950 0.023 0.000 2.541 165 F HA 0.112 4.639 4.527 -0.000 0.000 0.378 165 F C 0.680 176.485 175.800 0.008 0.000 1.068 165 F CA -0.295 57.709 58.000 0.006 0.000 1.199 165 F CB 0.382 39.374 39.000 -0.014 0.000 1.091 165 F HN -0.065 nan 8.300 nan 0.000 0.555 166 V N 3.322 123.323 119.914 0.146 0.000 2.472 166 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 166 V C -0.167 175.914 176.094 -0.022 0.000 1.037 166 V CA -0.724 61.634 62.300 0.097 0.000 0.908 166 V CB 1.627 33.526 31.823 0.127 0.000 0.985 166 V HN 0.799 nan 8.190 nan 0.000 0.454 167 S N 4.196 119.877 115.700 -0.032 0.000 2.536 167 S HA 0.777 5.247 4.470 -0.000 0.000 0.298 167 S C -0.908 173.659 174.600 -0.055 0.000 1.083 167 S CA -0.683 57.427 58.200 -0.150 0.000 0.995 167 S CB 1.292 64.473 63.200 -0.031 0.000 1.058 167 S HN 0.346 nan 8.310 nan 0.000 0.488 168 F N 0.991 121.031 119.950 0.150 0.000 2.394 168 F HA 0.330 4.857 4.527 -0.000 0.000 0.340 168 F C 0.602 176.426 175.800 0.039 0.000 1.105 168 F CA -1.023 57.014 58.000 0.061 0.000 1.124 168 F CB 0.630 39.585 39.000 -0.075 0.000 1.145 168 F HN 0.468 nan 8.300 nan 0.000 0.505 169 D N 4.594 125.132 120.400 0.231 0.000 2.487 169 D HA 0.022 4.662 4.640 -0.000 0.000 0.243 169 D C -1.293 175.031 176.300 0.040 0.000 1.154 169 D CA -1.136 52.946 54.000 0.137 0.000 0.876 169 D CB 0.870 41.761 40.800 0.152 0.000 1.161 169 D HN 0.237 nan 8.370 nan 0.000 0.478 170 P HA -0.024 nan 4.420 nan 0.000 0.230 170 P C -0.402 176.884 177.300 -0.024 0.000 1.168 170 P CA 0.186 63.259 63.100 -0.045 0.000 0.793 170 P CB 0.405 32.144 31.700 0.065 0.000 0.851 171 R N -1.115 119.389 120.500 0.008 0.000 3.264 171 R HA -0.097 4.243 4.340 -0.000 0.000 0.251 171 R C 0.001 176.307 176.300 0.009 0.000 0.971 171 R CA -0.080 56.023 56.100 0.006 0.000 0.658 171 R CB -2.688 27.602 30.300 -0.017 0.000 1.095 171 R HN 0.174 nan 8.270 nan 0.000 0.443 172 V N 0.572 120.496 119.914 0.017 0.000 3.003 172 V HA 0.270 4.390 4.120 -0.000 0.000 0.305 172 V C 0.355 176.462 176.094 0.021 0.000 1.078 172 V CA 0.279 62.590 62.300 0.019 0.000 1.083 172 V CB 1.664 33.499 31.823 0.020 0.000 1.039 172 V HN 0.471 nan 8.190 nan 0.000 0.481 173 Q N 3.825 123.640 119.800 0.026 0.000 2.364 173 Q HA 0.463 4.803 4.340 -0.000 0.000 0.251 173 Q C -1.758 174.268 176.000 0.044 0.000 0.927 173 Q CA -0.371 55.451 55.803 0.032 0.000 0.924 173 Q CB 1.728 30.483 28.738 0.027 0.000 1.419 173 Q HN 0.737 nan 8.270 nan 0.000 0.427 174 I N 2.853 123.449 120.570 0.043 0.000 2.339 174 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 174 I C 0.087 176.241 176.117 0.063 0.000 0.994 174 I CA -0.462 60.867 61.300 0.049 0.000 1.191 174 I CB 1.924 39.941 38.000 0.029 0.000 1.343 174 I HN 0.515 nan 8.210 nan 0.000 0.458 175 T N 4.440 119.054 114.554 0.100 0.000 2.913 175 T HA 0.033 4.383 4.350 -0.000 0.000 0.297 175 T C 1.217 175.973 174.700 0.094 0.000 1.029 175 T CA -0.186 61.990 62.100 0.127 0.000 1.104 175 T CB 1.204 70.222 68.868 0.251 0.000 0.964 175 T HN 0.597 nan 8.240 nan 0.000 0.532 176 E N 1.329 121.580 120.200 0.084 0.000 2.171 176 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 176 E C 1.944 178.587 176.600 0.071 0.000 0.997 176 E CA 1.518 57.956 56.400 0.064 0.000 0.810 176 E CB 0.071 29.806 29.700 0.057 0.000 0.738 176 E HN 0.653 nan 8.360 nan 0.000 0.467 177 S N -2.099 113.673 115.700 0.120 0.000 2.577 177 S HA 0.283 4.753 4.470 -0.000 0.000 0.219 177 S C 1.279 175.940 174.600 0.102 0.000 0.962 177 S CA 0.217 58.497 58.200 0.133 0.000 0.921 177 S CB 0.891 64.212 63.200 0.202 0.000 0.789 177 S HN 0.353 nan 8.310 nan 0.000 0.497 178 G N -0.233 108.578 108.800 0.017 0.000 2.168 178 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.197 178 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.197 178 G C -0.221 174.472 174.900 -0.345 0.000 0.997 178 G CA -0.380 44.585 45.100 -0.225 0.000 0.658 178 G HN 0.532 nan 8.290 nan 0.000 0.513 179 Y N -0.084 120.254 120.300 0.064 0.000 2.320 179 Y HA 0.711 5.261 4.550 -0.000 0.000 0.324 179 Y C 0.739 176.644 175.900 0.010 0.000 1.190 179 Y CA -0.858 57.287 58.100 0.076 0.000 1.215 179 Y CB 1.395 39.938 38.460 0.138 0.000 1.221 179 Y HN 0.105 nan 8.280 nan 0.000 0.486 180 I N 3.764 124.438 120.570 0.174 0.000 2.418 180 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 180 I C -1.191 174.981 176.117 0.092 0.000 1.008 180 I CA -0.746 60.609 61.300 0.092 0.000 1.104 180 I CB 1.188 39.209 38.000 0.035 0.000 1.264 180 I HN 0.657 nan 8.210 nan 0.000 0.438 181 K N 4.583 125.022 120.400 0.066 0.000 2.259 181 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 181 K C -1.007 175.610 176.600 0.028 0.000 0.936 181 K CA -0.571 55.740 56.287 0.040 0.000 0.810 181 K CB 2.237 34.752 32.500 0.024 0.000 1.143 181 K HN 0.575 nan 8.250 nan 0.000 0.427 182 S N 1.100 116.814 115.700 0.023 0.000 2.669 182 S HA 0.084 4.554 4.470 -0.000 0.000 0.304 182 S C 0.242 174.830 174.600 -0.020 0.000 1.021 182 S CA -0.793 57.411 58.200 0.007 0.000 0.854 182 S CB 1.301 64.510 63.200 0.014 0.000 1.048 182 S HN 0.830 nan 8.310 nan 0.000 0.452 183 R N 1.993 122.450 120.500 -0.073 0.000 2.170 183 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 183 R C 1.293 177.460 176.300 -0.221 0.000 1.145 183 R CA 2.229 58.213 56.100 -0.193 0.000 0.984 183 R CB -0.360 29.755 30.300 -0.308 0.000 0.869 183 R HN 0.777 nan 8.270 nan 0.000 0.455 184 H N 0.068 119.120 119.070 -0.030 0.000 2.298 184 H HA 0.064 4.620 4.556 -0.000 0.000 0.318 184 H C 1.926 177.222 175.328 -0.054 0.000 1.064 184 H CA 1.448 57.473 56.048 -0.039 0.000 1.415 184 H CB -0.500 29.243 29.762 -0.031 0.000 1.453 184 H HN 0.092 nan 8.280 nan 0.000 0.546 185 L N -0.543 120.734 121.223 0.091 0.000 3.905 185 L HA -0.417 3.922 4.340 -0.000 0.000 0.053 185 L C -0.003 176.863 176.870 -0.005 0.000 4.067 185 L CA 1.866 56.713 54.840 0.012 0.000 0.968 185 L CB -1.307 40.741 42.059 -0.019 0.000 3.354 185 L HN 0.452 nan 8.230 nan 0.000 0.831 186 D N 0.694 121.090 120.400 -0.007 0.000 2.737 186 D HA -0.180 4.460 4.640 -0.000 0.000 0.238 186 D C 0.486 176.704 176.300 -0.137 0.000 1.157 186 D CA 1.432 55.434 54.000 0.002 0.000 0.694 186 D CB -0.938 39.875 40.800 0.023 0.000 1.021 186 D HN 0.771 nan 8.370 nan 0.000 0.420 187 D N -0.993 119.294 120.400 -0.188 0.000 3.028 187 D HA -0.255 4.385 4.640 -0.000 0.000 0.211 187 D C 1.317 177.465 176.300 -0.252 0.000 1.136 187 D CA 1.770 55.578 54.000 -0.319 0.000 0.987 187 D CB -0.315 40.021 40.800 -0.773 0.000 1.128 187 D HN 0.536 nan 8.370 nan 0.000 0.406 188 K N -0.388 119.909 120.400 -0.171 0.000 2.280 188 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 188 K C 2.022 178.567 176.600 -0.092 0.000 1.047 188 K CA 1.112 57.322 56.287 -0.128 0.000 0.942 188 K CB 0.162 32.598 32.500 -0.106 0.000 0.739 188 K HN 0.176 nan 8.250 nan 0.000 0.457 189 V N 1.111 120.980 119.914 -0.076 0.000 2.343 189 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 189 V C 2.058 178.132 176.094 -0.034 0.000 1.051 189 V CA 1.902 64.175 62.300 -0.045 0.000 1.036 189 V CB -0.257 31.545 31.823 -0.036 0.000 0.654 189 V HN 0.273 nan 8.190 nan 0.000 0.451 190 S N -0.348 115.322 115.700 -0.050 0.000 2.383 190 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 190 S C 2.006 176.600 174.600 -0.010 0.000 1.026 190 S CA 1.292 59.480 58.200 -0.019 0.000 0.981 190 S CB -0.121 63.063 63.200 -0.026 0.000 0.818 190 S HN 0.396 nan 8.310 nan 0.000 0.472 191 V N 2.449 122.335 119.914 -0.047 0.000 2.252 191 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 191 V C 2.736 178.813 176.094 -0.028 0.000 1.056 191 V CA 1.937 64.214 62.300 -0.040 0.000 1.022 191 V CB -1.375 30.401 31.823 -0.077 0.000 0.641 191 V HN 0.562 nan 8.190 nan 0.000 0.445 192 A N -0.271 122.526 122.820 -0.038 0.000 1.902 192 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 192 A C 2.185 179.786 177.584 0.028 0.000 1.181 192 A CA 2.031 54.057 52.037 -0.020 0.000 0.623 192 A CB -0.589 18.399 19.000 -0.020 0.000 0.818 192 A HN 0.512 nan 8.150 nan 0.000 0.443 193 I N -0.061 120.530 120.570 0.035 0.000 2.069 193 I HA -0.331 3.839 4.170 -0.000 0.000 0.237 193 I C 2.467 178.632 176.117 0.079 0.000 1.053 193 I CA 1.610 62.947 61.300 0.063 0.000 1.311 193 I CB -0.469 37.574 38.000 0.071 0.000 1.030 193 I HN 0.319 nan 8.210 nan 0.000 0.398 194 L N -0.366 120.909 121.223 0.087 0.000 2.013 194 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 194 L C 2.645 179.514 176.870 -0.002 0.000 1.073 194 L CA 1.285 56.179 54.840 0.091 0.000 0.753 194 L CB -0.760 41.393 42.059 0.156 0.000 0.890 194 L HN 0.300 nan 8.230 nan 0.000 0.432 195 L N -0.201 121.045 121.223 0.038 0.000 1.994 195 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 195 L C 2.630 179.671 176.870 0.285 0.000 1.071 195 L CA 1.748 56.653 54.840 0.109 0.000 0.745 195 L CB -0.935 41.133 42.059 0.014 0.000 0.892 195 L HN 0.107 nan 8.230 nan 0.000 0.431 196 K N -0.543 119.976 120.400 0.198 0.000 2.026 196 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 196 K C 2.052 178.676 176.600 0.040 0.000 1.048 196 K CA 1.150 57.531 56.287 0.156 0.000 0.929 196 K CB -1.126 31.432 32.500 0.097 0.000 0.713 196 K HN 0.186 nan 8.250 nan 0.000 0.439 197 L N 1.057 122.302 121.223 0.037 0.000 2.081 197 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 197 L C 1.931 178.768 176.870 -0.055 0.000 1.080 197 L CA 1.498 56.354 54.840 0.028 0.000 0.754 197 L CB -0.314 41.809 42.059 0.107 0.000 0.893 197 L HN 0.149 nan 8.230 nan 0.000 0.433 198 I N -0.610 119.885 120.570 -0.126 0.000 2.179 198 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 198 I C 2.444 178.427 176.117 -0.223 0.000 1.088 198 I CA 1.369 62.550 61.300 -0.198 0.000 1.357 198 I CB -0.344 37.569 38.000 -0.144 0.000 1.051 198 I HN 0.218 nan 8.210 nan 0.000 0.409 199 K N 1.159 121.299 120.400 -0.433 0.000 2.217 199 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 199 K C 2.090 178.422 176.600 -0.446 0.000 1.051 199 K CA 1.183 56.953 56.287 -0.862 0.000 0.952 199 K CB -0.305 31.418 32.500 -1.295 0.000 0.736 199 K HN 0.082 nan 8.250 nan 0.000 0.453 200 R N 0.075 120.417 120.500 -0.265 0.000 2.096 200 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 200 R C 2.027 178.264 176.300 -0.105 0.000 1.139 200 R CA 1.840 57.834 56.100 -0.176 0.000 0.952 200 R CB -0.339 29.893 30.300 -0.113 0.000 0.854 200 R HN 0.200 nan 8.270 nan 0.000 0.436 201 L N 0.211 121.398 121.223 -0.060 0.000 2.093 201 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 201 L C 2.815 179.643 176.870 -0.071 0.000 1.085 201 L CA 1.211 56.043 54.840 -0.012 0.000 0.755 201 L CB -0.529 41.531 42.059 0.001 0.000 0.904 201 L HN 0.343 nan 8.230 nan 0.000 0.435 202 Q N 0.072 119.786 119.800 -0.144 0.000 2.167 202 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 202 Q C 1.240 177.146 176.000 -0.158 0.000 0.970 202 Q CA 1.463 57.171 55.803 -0.160 0.000 0.855 202 Q CB 0.181 28.773 28.738 -0.243 0.000 0.911 202 Q HN 0.503 nan 8.270 nan 0.000 0.438 203 D N 0.088 120.379 120.400 -0.182 0.000 2.271 203 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 203 D C 1.142 177.377 176.300 -0.108 0.000 0.967 203 D CA 0.590 54.492 54.000 -0.162 0.000 0.867 203 D CB 0.139 40.816 40.800 -0.206 0.000 0.960 203 D HN 0.356 nan 8.370 nan 0.000 0.509 204 E N 0.577 120.730 120.200 -0.079 0.000 2.358 204 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 204 E C 0.158 176.739 176.600 -0.031 0.000 1.010 204 E CA 0.042 56.418 56.400 -0.040 0.000 0.856 204 E CB -0.005 29.702 29.700 0.012 0.000 0.795 204 E HN 0.040 nan 8.360 nan 0.000 0.504 205 N N -0.056 118.617 118.700 -0.045 0.000 2.758 205 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 205 N C -1.156 174.337 175.510 -0.029 0.000 1.076 205 N CA 0.807 53.831 53.050 -0.043 0.000 0.696 205 N CB -1.384 37.076 38.487 -0.044 0.000 0.979 205 N HN 0.089 nan 8.380 nan 0.000 0.550 206 V N -2.862 117.041 119.914 -0.019 0.000 2.864 206 V HA 0.898 5.018 4.120 -0.000 0.000 0.314 206 V C 0.693 176.767 176.094 -0.033 0.000 1.073 206 V CA -0.216 62.073 62.300 -0.020 0.000 0.956 206 V CB 1.795 33.617 31.823 -0.002 0.000 1.023 206 V HN 0.312 nan 8.190 nan 0.000 0.435 207 T N 1.073 115.597 114.554 -0.050 0.000 2.907 207 T HA 0.707 5.057 4.350 -0.000 0.000 0.284 207 T C -0.104 174.542 174.700 -0.089 0.000 1.004 207 T CA -0.691 61.371 62.100 -0.063 0.000 1.063 207 T CB 1.293 70.122 68.868 -0.066 0.000 0.992 207 T HN 0.691 nan 8.240 nan 0.000 0.483 208 L N 3.715 124.884 121.223 -0.089 0.000 2.416 208 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 208 L C -0.787 175.974 176.870 -0.180 0.000 1.161 208 L CA -1.950 52.822 54.840 -0.114 0.000 0.845 208 L CB 0.752 42.766 42.059 -0.074 0.000 1.119 208 L HN 0.551 nan 8.230 nan 0.000 0.464 209 P HA -0.170 nan 4.420 nan 0.000 0.218 209 P C -0.488 176.354 177.300 -0.763 0.000 1.148 209 P CA 1.582 64.372 63.100 -0.517 0.000 0.822 209 P CB 0.103 31.457 31.700 -0.576 0.000 0.784 210 Y N -2.230 117.991 120.300 -0.132 0.000 2.545 210 Y HA 0.313 4.863 4.550 -0.000 0.000 0.348 210 Y C 0.695 176.467 175.900 -0.214 0.000 1.002 210 Y CA -1.114 56.904 58.100 -0.137 0.000 1.039 210 Y CB 0.771 39.157 38.460 -0.123 0.000 1.271 210 Y HN -0.468 nan 8.280 nan 0.000 0.467 211 T N 2.388 116.845 114.554 -0.161 0.000 2.793 211 T HA 0.161 4.511 4.350 -0.000 0.000 0.289 211 T C -0.179 174.201 174.700 -0.533 0.000 0.956 211 T CA 0.371 62.196 62.100 -0.458 0.000 1.177 211 T CB -0.261 68.076 68.868 -0.886 0.000 0.897 211 T HN 0.518 nan 8.240 nan 0.000 0.533 212 T N 4.899 119.172 114.554 -0.469 0.000 2.829 212 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 212 T C -0.397 173.894 174.700 -0.682 0.000 0.999 212 T CA -0.766 61.026 62.100 -0.514 0.000 0.983 212 T CB 0.709 69.334 68.868 -0.405 0.000 0.968 212 T HN 0.532 nan 8.240 nan 0.000 0.446 213 H N 2.275 121.103 119.070 -0.403 0.000 2.481 213 H HA 0.364 4.920 4.556 -0.000 0.000 0.333 213 H C -1.013 174.033 175.328 -0.471 0.000 1.066 213 H CA -0.562 55.325 56.048 -0.268 0.000 1.209 213 H CB 0.974 30.654 29.762 -0.136 0.000 1.445 213 H HN 0.455 nan 8.280 nan 0.000 0.488 214 F N 3.102 123.094 119.950 0.071 0.000 2.388 214 F HA 0.172 4.699 4.527 -0.000 0.000 0.358 214 F C 0.039 175.859 175.800 0.034 0.000 1.122 214 F CA -0.918 57.106 58.000 0.041 0.000 1.056 214 F CB 1.123 40.152 39.000 0.049 0.000 1.155 214 F HN 0.266 nan 8.300 nan 0.000 0.461 215 L N 5.856 127.152 121.223 0.122 0.000 2.298 215 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 215 L C -0.868 176.053 176.870 0.086 0.000 1.013 215 L CA -0.531 54.352 54.840 0.072 0.000 0.824 215 L CB 0.580 42.633 42.059 -0.010 0.000 1.221 215 L HN 0.378 nan 8.230 nan 0.000 0.418 216 I N 4.776 125.394 120.570 0.081 0.000 2.268 216 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 216 I C 0.704 176.860 176.117 0.066 0.000 1.125 216 I CA -0.020 61.320 61.300 0.067 0.000 1.236 216 I CB 0.065 38.089 38.000 0.041 0.000 1.469 216 I HN 0.750 nan 8.210 nan 0.000 0.512 217 S N 5.032 120.788 115.700 0.092 0.000 2.580 217 S HA 0.231 4.701 4.470 -0.000 0.000 0.274 217 S C 0.830 175.487 174.600 0.096 0.000 1.329 217 S CA -0.445 57.813 58.200 0.096 0.000 1.036 217 S CB 0.630 63.903 63.200 0.121 0.000 0.919 217 S HN 0.744 nan 8.310 nan 0.000 0.515 218 N N 1.937 120.674 118.700 0.063 0.000 2.187 218 N HA 0.124 4.864 4.740 -0.000 0.000 0.212 218 N C -0.383 175.145 175.510 0.030 0.000 1.152 218 N CA -0.683 52.392 53.050 0.042 0.000 0.872 218 N CB -0.034 38.458 38.487 0.009 0.000 1.025 218 N HN 0.341 nan 8.380 nan 0.000 0.514 219 N N 1.688 120.408 118.700 0.034 0.000 2.424 219 N HA 0.123 4.863 4.740 -0.000 0.000 0.257 219 N C -0.061 175.408 175.510 -0.069 0.000 1.250 219 N CA -0.076 52.976 53.050 0.004 0.000 0.946 219 N CB 0.757 39.259 38.487 0.024 0.000 1.175 219 N HN 0.197 nan 8.380 nan 0.000 0.477 231 P HA 0.368 nan 4.420 nan 0.000 0.271 231 P C 0.681 177.872 177.300 -0.181 0.000 1.216 231 P CA -0.150 62.820 63.100 -0.216 0.000 0.776 231 P CB 0.829 32.362 31.700 -0.278 0.000 0.881 232 E N 1.357 121.482 120.200 -0.124 0.000 2.267 232 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 232 E C 0.936 177.456 176.600 -0.134 0.000 0.998 232 E CA 1.005 57.350 56.400 -0.093 0.000 0.830 232 E CB 0.267 29.936 29.700 -0.052 0.000 0.751 232 E HN 0.607 nan 8.360 nan 0.000 0.491 233 E N 0.154 120.213 120.200 -0.236 0.000 2.463 233 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 233 E C 0.014 176.487 176.600 -0.213 0.000 1.041 233 E CA 0.048 56.271 56.400 -0.295 0.000 0.879 233 E CB -0.044 29.362 29.700 -0.490 0.000 0.997 233 E HN -0.150 nan 8.360 nan 0.000 0.478 234 T N 1.554 116.033 114.554 -0.125 0.000 2.829 234 T HA 0.113 4.463 4.350 -0.000 0.000 0.293 234 T C 1.170 175.835 174.700 -0.057 0.000 0.970 234 T CA -0.072 62.008 62.100 -0.033 0.000 1.168 234 T CB 1.587 70.419 68.868 -0.059 0.000 0.911 234 T HN -0.055 nan 8.240 nan 0.000 0.535 235 V N 2.627 122.502 119.914 -0.065 0.000 3.431 235 V HA 0.213 4.333 4.120 -0.000 0.000 0.253 235 V C 0.879 176.907 176.094 -0.110 0.000 1.184 235 V CA 0.748 62.988 62.300 -0.100 0.000 1.104 235 V CB -0.014 31.728 31.823 -0.134 0.000 0.799 235 V HN 0.787 nan 8.190 nan 0.000 0.462 236 E N -0.623 119.537 120.200 -0.067 0.000 2.290 236 E HA 0.436 4.786 4.350 -0.000 0.000 0.274 236 E C -1.993 174.667 176.600 0.101 0.000 0.889 236 E CA -0.617 55.771 56.400 -0.020 0.000 0.760 236 E CB 2.683 32.377 29.700 -0.010 0.000 1.206 236 E HN 0.174 nan 8.360 nan 0.000 0.419 237 Y N 3.762 124.049 120.300 -0.020 0.000 2.329 237 Y HA 0.466 5.016 4.550 -0.000 0.000 0.328 237 Y C -1.923 174.028 175.900 0.085 0.000 0.992 237 Y CA -1.171 56.959 58.100 0.049 0.000 1.151 237 Y CB 0.940 39.458 38.460 0.096 0.000 1.150 237 Y HN 0.451 nan 8.280 nan 0.000 0.450 238 L N 6.440 127.805 121.223 0.237 0.000 2.298 238 L HA 0.866 5.206 4.340 -0.000 0.000 0.284 238 L C -0.719 176.257 176.870 0.177 0.000 1.013 238 L CA -0.458 54.476 54.840 0.156 0.000 0.824 238 L CB 0.988 42.999 42.059 -0.080 0.000 1.221 238 L HN 0.749 nan 8.230 nan 0.000 0.418 239 A N 5.232 128.211 122.820 0.265 0.000 2.354 239 A HA 0.564 4.884 4.320 -0.000 0.000 0.281 239 A C -0.459 177.191 177.584 0.110 0.000 1.174 239 A CA -0.437 51.736 52.037 0.227 0.000 0.828 239 A CB 0.248 19.409 19.000 0.268 0.000 1.099 239 A HN 0.554 nan 8.150 nan 0.000 0.516 240 V N 4.524 124.500 119.914 0.104 0.000 2.320 240 V HA 0.381 4.501 4.120 -0.000 0.000 0.265 240 V C -0.193 175.945 176.094 0.074 0.000 1.048 240 V CA -0.117 62.230 62.300 0.078 0.000 0.865 240 V CB 0.284 32.156 31.823 0.082 0.000 1.043 240 V HN 0.991 nan 8.190 nan 0.000 0.474 244 A N -0.450 122.317 122.820 -0.088 0.000 2.448 244 A HA 0.717 5.037 4.320 -0.000 0.000 0.239 244 A C 0.396 178.096 177.584 0.193 0.000 1.080 244 A CA 0.262 52.362 52.037 0.105 0.000 0.779 244 A CB 0.019 19.183 19.000 0.273 0.000 1.026 244 A HN 1.028 nan 8.150 nan 0.000 0.499 253 E N 1.858 121.914 120.200 -0.241 0.000 2.502 253 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 253 E C 0.192 176.451 176.600 -0.568 0.000 1.062 253 E CA 0.378 56.514 56.400 -0.439 0.000 0.867 253 E CB 0.284 29.681 29.700 -0.506 0.000 0.888 253 E HN 0.520 nan 8.360 nan 0.000 0.510 254 Y N 0.259 120.641 120.300 0.137 0.000 2.636 254 Y HA 0.180 4.730 4.550 -0.000 0.000 0.260 254 Y C 0.633 176.647 175.900 0.190 0.000 1.177 254 Y CA -0.407 57.784 58.100 0.151 0.000 1.209 254 Y CB 0.632 39.130 38.460 0.064 0.000 1.166 254 Y HN -0.083 nan 8.280 nan 0.000 0.531 255 T N -3.704 110.984 114.554 0.223 0.000 2.792 255 T HA 0.514 4.864 4.350 -0.000 0.000 0.303 255 T C -1.181 173.616 174.700 0.161 0.000 1.310 255 T CA -0.947 61.252 62.100 0.165 0.000 1.007 255 T CB 1.442 70.338 68.868 0.048 0.000 1.335 255 T HN -0.155 nan 8.240 nan 0.000 0.504 256 V N 1.417 121.430 119.914 0.164 0.000 2.498 256 V HA 0.640 4.760 4.120 -0.000 0.000 0.279 256 V C 0.193 176.383 176.094 0.159 0.000 1.048 256 V CA -0.100 62.301 62.300 0.168 0.000 0.967 256 V CB 1.215 33.146 31.823 0.180 0.000 0.988 256 V HN 1.124 nan 8.190 nan 0.000 0.473 257 S N 7.105 122.898 115.700 0.155 0.000 2.429 257 S HA 0.576 5.046 4.470 -0.000 0.000 0.302 257 S C -0.514 174.171 174.600 0.142 0.000 1.115 257 S CA -0.680 57.626 58.200 0.177 0.000 1.095 257 S CB 0.244 63.596 63.200 0.253 0.000 0.987 257 S HN 0.631 nan 8.310 nan 0.000 0.474 258 I N 4.739 125.361 120.570 0.087 0.000 2.307 258 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 258 I C 0.273 176.330 176.117 -0.100 0.000 1.021 258 I CA -0.597 60.703 61.300 -0.000 0.000 1.224 258 I CB 1.025 39.028 38.000 0.004 0.000 1.376 258 I HN 0.566 nan 8.210 nan 0.000 0.470 259 C N 5.708 124.885 119.300 -0.206 0.000 2.499 259 C HA 0.513 4.973 4.460 -0.000 0.000 0.386 259 C C 1.566 176.453 174.990 -0.171 0.000 1.293 259 C CA -0.243 58.544 59.018 -0.386 0.000 1.884 259 C CB 0.149 27.599 27.740 -0.483 0.000 2.509 259 C HN 0.936 nan 8.230 nan 0.000 0.566 260 A N 4.895 127.651 122.820 -0.106 0.000 2.169 260 A HA 0.318 4.638 4.320 -0.000 0.000 0.210 260 A C 0.658 178.312 177.584 0.116 0.000 1.168 260 A CA 0.579 52.634 52.037 0.031 0.000 0.813 260 A CB 0.058 19.056 19.000 -0.002 0.000 0.861 260 A HN 0.851 nan 8.150 nan 0.000 0.481 261 K N 0.107 120.568 120.400 0.102 0.000 2.653 261 K HA 0.276 4.596 4.320 -0.000 0.000 0.274 261 K C -2.567 174.073 176.600 0.067 0.000 0.974 261 K CA -0.011 56.329 56.287 0.087 0.000 0.868 261 K CB 1.039 33.526 32.500 -0.023 0.000 1.408 261 K HN 0.251 nan 8.250 nan 0.000 0.397 262 D N 0.146 120.586 120.400 0.067 0.000 2.781 262 D HA 0.299 4.939 4.640 -0.000 0.000 0.295 262 D C 0.367 176.665 176.300 -0.003 0.000 1.143 262 D CA -0.454 53.597 54.000 0.086 0.000 1.076 262 D CB 0.542 41.488 40.800 0.243 0.000 1.444 262 D HN 0.274 nan 8.370 nan 0.000 0.567 263 S N -0.917 114.793 115.700 0.015 0.000 2.440 263 S HA -0.142 4.328 4.470 -0.000 0.000 0.238 263 S C 1.693 176.270 174.600 -0.039 0.000 1.010 263 S CA 1.348 59.541 58.200 -0.011 0.000 0.972 263 S CB -0.596 62.617 63.200 0.022 0.000 0.774 263 S HN 0.608 nan 8.310 nan 0.000 0.501 264 S N 0.437 116.098 115.700 -0.065 0.000 2.501 264 S HA 0.475 4.945 4.470 -0.000 0.000 0.220 264 S C 1.025 175.537 174.600 -0.147 0.000 0.997 264 S CA 0.357 58.492 58.200 -0.108 0.000 0.919 264 S CB -0.018 63.100 63.200 -0.137 0.000 0.778 264 S HN 0.802 nan 8.310 nan 0.000 0.523 265 G N 0.851 109.555 108.800 -0.161 0.000 2.343 265 G HA2 0.184 4.144 3.960 -0.000 0.000 0.562 265 G HA3 0.184 4.144 3.960 -0.000 0.000 0.562 265 G C -3.564 171.206 174.900 -0.217 0.000 1.269 265 G CA -0.750 44.254 45.100 -0.159 0.000 1.011 265 G HN 0.238 nan 8.290 nan 0.000 0.498 266 P HA 0.485 nan 4.420 nan 0.000 0.275 266 P C -0.632 176.581 177.300 -0.146 0.000 1.227 266 P CA -0.129 62.899 63.100 -0.120 0.000 0.781 266 P CB 0.305 31.941 31.700 -0.108 0.000 0.906 267 Y N 0.092 120.400 120.300 0.013 0.000 2.298 267 Y HA 0.089 4.639 4.550 -0.000 0.000 0.329 267 Y C 1.747 177.728 175.900 0.134 0.000 1.293 267 Y CA 0.062 58.213 58.100 0.086 0.000 1.388 267 Y CB 0.323 38.830 38.460 0.077 0.000 1.309 267 Y HN 0.416 nan 8.280 nan 0.000 0.544 268 H N 3.111 122.360 119.070 0.298 0.000 3.145 268 H HA -0.144 4.412 4.556 -0.000 0.000 0.288 268 H C 0.548 176.024 175.328 0.247 0.000 0.969 268 H CA 0.727 56.900 56.048 0.207 0.000 1.444 268 H CB 0.016 29.872 29.762 0.156 0.000 1.500 268 H HN 0.942 nan 8.280 nan 0.000 0.552 269 Y N 4.424 124.593 120.300 -0.220 0.000 2.030 269 Y HA -0.346 4.204 4.550 -0.000 0.000 0.274 269 Y C 2.276 178.163 175.900 -0.022 0.000 1.153 269 Y CA 1.420 59.454 58.100 -0.110 0.000 1.115 269 Y CB -0.022 38.346 38.460 -0.154 0.000 0.969 269 Y HN 0.769 nan 8.280 nan 0.000 0.488 270 A N -0.087 122.704 122.820 -0.048 0.000 1.933 270 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 270 A C 2.024 179.706 177.584 0.163 0.000 1.175 270 A CA 1.598 53.625 52.037 -0.016 0.000 0.628 270 A CB -1.081 17.945 19.000 0.044 0.000 0.814 270 A HN 0.564 nan 8.150 nan 0.000 0.444 271 L N -0.025 121.438 121.223 0.400 0.000 2.083 271 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 271 L C 2.427 179.419 176.870 0.204 0.000 1.083 271 L CA 2.330 57.337 54.840 0.278 0.000 0.752 271 L CB -0.565 41.629 42.059 0.224 0.000 0.899 271 L HN 0.501 nan 8.230 nan 0.000 0.433 272 R N -0.495 120.124 120.500 0.198 0.000 2.062 272 R HA -0.157 4.183 4.340 -0.000 0.000 0.229 272 R C 2.313 178.649 176.300 0.060 0.000 1.128 272 R CA 1.460 57.632 56.100 0.120 0.000 0.960 272 R CB -0.143 30.264 30.300 0.177 0.000 0.855 272 R HN 0.288 nan 8.270 nan 0.000 0.432 273 K N -0.512 119.909 120.400 0.036 0.000 2.152 273 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 273 K C 2.161 178.760 176.600 -0.002 0.000 1.048 273 K CA 1.639 57.900 56.287 -0.044 0.000 0.933 273 K CB -0.322 32.058 32.500 -0.200 0.000 0.721 273 K HN 0.392 nan 8.250 nan 0.000 0.447 274 H N 0.585 119.632 119.070 -0.039 0.000 2.326 274 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 274 H C 2.000 177.313 175.328 -0.025 0.000 1.081 274 H CA 1.465 57.504 56.048 -0.015 0.000 1.334 274 H CB 0.093 29.876 29.762 0.035 0.000 1.385 274 H HN 0.091 nan 8.280 nan 0.000 0.504 275 L N 0.271 121.421 121.223 -0.121 0.000 2.046 275 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 275 L C 2.918 179.621 176.870 -0.279 0.000 1.077 275 L CA 0.863 55.576 54.840 -0.211 0.000 0.747 275 L CB -0.403 41.563 42.059 -0.154 0.000 0.896 275 L HN 0.113 nan 8.230 nan 0.000 0.432 276 V N -0.423 119.326 119.914 -0.276 0.000 2.252 276 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 276 V C 2.618 178.482 176.094 -0.383 0.000 1.056 276 V CA 1.806 63.836 62.300 -0.450 0.000 1.022 276 V CB -0.492 31.163 31.823 -0.280 0.000 0.641 276 V HN 0.427 nan 8.190 nan 0.000 0.445 277 E N -0.025 120.033 120.200 -0.237 0.000 2.085 277 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 277 E C 2.177 178.647 176.600 -0.216 0.000 0.994 277 E CA 1.227 57.517 56.400 -0.182 0.000 0.801 277 E CB -0.540 29.096 29.700 -0.107 0.000 0.743 277 E HN 0.528 nan 8.360 nan 0.000 0.453 278 L N 0.075 121.122 121.223 -0.293 0.000 2.079 278 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 278 L C 2.368 179.143 176.870 -0.157 0.000 1.081 278 L CA 1.254 55.957 54.840 -0.228 0.000 0.752 278 L CB -0.439 41.480 42.059 -0.235 0.000 0.896 278 L HN 0.094 nan 8.230 nan 0.000 0.433 279 A N 0.010 122.699 122.820 -0.219 0.000 1.854 279 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 279 A C 2.281 179.797 177.584 -0.114 0.000 1.192 279 A CA 1.467 53.400 52.037 -0.174 0.000 0.611 279 A CB -0.298 18.477 19.000 -0.375 0.000 0.832 279 A HN 0.242 nan 8.150 nan 0.000 0.442 280 K N -0.506 119.798 120.400 -0.160 0.000 2.020 280 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 280 K C 2.107 178.598 176.600 -0.182 0.000 1.050 280 K CA 2.095 58.342 56.287 -0.065 0.000 0.929 280 K CB -0.577 31.899 32.500 -0.039 0.000 0.714 280 K HN 0.498 nan 8.250 nan 0.000 0.443 281 T N 1.167 115.612 114.554 -0.183 0.000 2.720 281 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 281 T C 1.210 175.714 174.700 -0.328 0.000 1.037 281 T CA 1.475 63.439 62.100 -0.226 0.000 1.144 281 T CB -0.251 68.545 68.868 -0.119 0.000 0.864 281 T HN 0.318 nan 8.240 nan 0.000 0.444 282 N N 0.253 118.846 118.700 -0.180 0.000 2.314 282 N HA -0.003 4.737 4.740 -0.000 0.000 0.200 282 N C -0.626 174.912 175.510 0.047 0.000 1.135 282 N CA -0.043 52.976 53.050 -0.051 0.000 0.835 282 N CB 0.186 38.705 38.487 0.053 0.000 0.989 282 N HN 0.447 nan 8.380 nan 0.000 0.478 283 H N -0.373 118.747 119.070 0.082 0.000 2.820 283 H HA -0.132 4.424 4.556 -0.000 0.000 0.295 283 H C -0.075 175.330 175.328 0.128 0.000 1.187 283 H CA 0.633 56.738 56.048 0.095 0.000 1.144 283 H CB -2.015 27.795 29.762 0.080 0.000 1.354 283 H HN 0.346 nan 8.280 nan 0.000 0.395 284 I N 1.191 121.878 120.570 0.195 0.000 2.428 284 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 284 I C 0.919 177.076 176.117 0.066 0.000 1.019 284 I CA -0.103 61.320 61.300 0.205 0.000 1.351 284 I CB 1.157 39.280 38.000 0.204 0.000 1.412 284 I HN -0.021 nan 8.210 nan 0.000 0.513 285 E N 5.444 125.410 120.200 -0.391 0.000 2.259 285 E HA 0.339 4.688 4.350 -0.000 0.000 0.281 285 E C -1.303 175.201 176.600 -0.161 0.000 1.027 285 E CA 0.021 56.206 56.400 -0.358 0.000 0.838 285 E CB 0.770 30.136 29.700 -0.557 0.000 1.066 285 E HN 0.373 nan 8.360 nan 0.000 0.401 286 Y N 0.309 120.531 120.300 -0.131 0.000 2.597 286 Y HA 0.755 5.305 4.550 -0.000 0.000 0.340 286 Y C -1.193 174.698 175.900 -0.016 0.000 1.097 286 Y CA -1.474 56.595 58.100 -0.051 0.000 1.037 286 Y CB 1.168 39.610 38.460 -0.029 0.000 1.305 286 Y HN 0.110 nan 8.280 nan 0.000 0.463 287 K N 1.394 121.828 120.400 0.056 0.000 2.324 287 K HA 0.659 4.979 4.320 -0.000 0.000 0.253 287 K C -1.613 175.092 176.600 0.175 0.000 0.932 287 K CA -0.833 55.458 56.287 0.006 0.000 0.799 287 K CB 2.354 34.865 32.500 0.018 0.000 1.154 287 K HN 0.668 nan 8.250 nan 0.000 0.425 288 V N 4.019 124.031 119.914 0.164 0.000 2.408 288 V HA 0.226 4.346 4.120 -0.000 0.000 0.267 288 V C -0.174 175.932 176.094 0.019 0.000 1.047 288 V CA -0.280 62.089 62.300 0.116 0.000 0.937 288 V CB 0.739 32.643 31.823 0.134 0.000 0.999 288 V HN 0.658 nan 8.190 nan 0.000 0.472 289 D N 4.004 124.367 120.400 -0.062 0.000 2.299 289 D HA 0.585 5.224 4.640 -0.000 0.000 0.243 289 D C -0.528 175.599 176.300 -0.288 0.000 0.982 289 D CA -0.364 53.552 54.000 -0.140 0.000 0.924 289 D CB 2.879 43.618 40.800 -0.102 0.000 1.238 289 D HN 0.315 nan 8.370 nan 0.000 0.484 290 I N 2.166 122.614 120.570 -0.203 0.000 2.389 290 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 290 I C -0.991 175.073 176.117 -0.088 0.000 0.999 290 I CA -0.782 60.407 61.300 -0.186 0.000 1.129 290 I CB 0.967 38.918 38.000 -0.083 0.000 1.288 290 I HN 0.134 nan 8.210 nan 0.000 0.444 291 Y N 7.496 127.805 120.300 0.014 0.000 2.385 291 Y HA 0.335 4.885 4.550 -0.000 0.000 0.341 291 Y C -1.774 174.062 175.900 -0.106 0.000 0.965 291 Y CA -3.166 54.927 58.100 -0.012 0.000 1.180 291 Y CB 0.230 38.727 38.460 0.062 0.000 1.139 291 Y HN 0.416 nan 8.280 nan 0.000 0.502 292 P HA 0.016 nan 4.420 nan 0.000 0.249 292 P C -1.066 175.911 177.300 -0.539 0.000 1.229 292 P CA 0.636 63.484 63.100 -0.420 0.000 0.788 292 P CB 0.072 31.411 31.700 -0.602 0.000 1.072 293 Y N -0.525 119.857 120.300 0.137 0.000 2.363 293 Y HA 0.616 5.166 4.550 -0.000 0.000 0.325 293 Y C 0.585 176.558 175.900 0.123 0.000 0.984 293 Y CA -1.372 56.790 58.100 0.102 0.000 1.248 293 Y CB 0.066 38.582 38.460 0.093 0.000 1.116 293 Y HN -0.078 nan 8.280 nan 0.000 0.470 307 D N 4.254 124.786 120.400 0.220 0.000 2.441 307 D HA 0.437 5.077 4.640 -0.000 0.000 0.243 307 D C -0.980 175.326 176.300 0.011 0.000 1.257 307 D CA 0.608 54.660 54.000 0.087 0.000 1.027 307 D CB 0.434 41.268 40.800 0.057 0.000 1.084 307 D HN 0.181 nan 8.370 nan 0.000 0.514 308 V N 2.756 122.623 119.914 -0.079 0.000 3.048 308 V HA 0.307 4.427 4.120 -0.000 0.000 0.303 308 V C -0.188 175.614 176.094 -0.487 0.000 1.214 308 V CA -1.264 60.903 62.300 -0.221 0.000 0.984 308 V CB 2.265 33.987 31.823 -0.169 0.000 1.054 308 V HN 0.184 nan 8.190 nan 0.000 0.430 309 K N 1.872 122.022 120.400 -0.416 0.000 2.297 309 K HA 0.553 4.873 4.320 -0.000 0.000 0.286 309 K C -0.901 175.502 176.600 -0.328 0.000 1.053 309 K CA -0.325 55.665 56.287 -0.495 0.000 0.940 309 K CB 0.514 32.635 32.500 -0.632 0.000 1.019 309 K HN 0.733 nan 8.250 nan 0.000 0.475 310 H N 0.309 119.436 119.070 0.094 0.000 2.457 310 H HA 0.570 5.126 4.556 -0.000 0.000 0.335 310 H C -0.680 174.819 175.328 0.285 0.000 1.115 310 H CA -0.730 55.442 56.048 0.208 0.000 1.219 310 H CB 1.852 31.765 29.762 0.252 0.000 1.471 310 H HN 0.721 nan 8.280 nan 0.000 0.491 311 A N 3.128 126.120 122.820 0.286 0.000 2.556 311 A HA 0.626 4.946 4.320 -0.000 0.000 0.294 311 A C -1.706 175.729 177.584 -0.249 0.000 1.091 311 A CA -0.697 51.318 52.037 -0.037 0.000 0.704 311 A CB 1.590 20.541 19.000 -0.080 0.000 1.300 311 A HN 0.633 nan 8.150 nan 0.000 0.406 312 L N 3.228 124.114 121.223 -0.561 0.000 2.409 312 L HA 0.723 5.063 4.340 -0.000 0.000 0.272 312 L C -1.139 175.619 176.870 -0.186 0.000 0.980 312 L CA -0.739 53.892 54.840 -0.347 0.000 0.826 312 L CB 1.448 43.203 42.059 -0.506 0.000 1.268 312 L HN 0.882 nan 8.230 nan 0.000 0.407 313 I N 1.278 121.816 120.570 -0.053 0.000 3.239 313 I HA 0.999 5.169 4.170 -0.000 0.000 0.314 313 I C -0.679 175.487 176.117 0.080 0.000 1.126 313 I CA -0.489 60.824 61.300 0.021 0.000 0.973 313 I CB 2.189 40.181 38.000 -0.014 0.000 1.252 313 I HN 0.636 nan 8.210 nan 0.000 0.463 314 G N 0.913 109.777 108.800 0.106 0.000 2.328 314 G HA2 0.606 4.566 3.960 -0.000 0.000 0.295 314 G HA3 0.606 4.566 3.960 -0.000 0.000 0.295 314 G C -1.493 173.464 174.900 0.094 0.000 1.413 314 G CA -0.240 44.911 45.100 0.085 0.000 0.817 314 G HN 1.104 nan 8.290 nan 0.000 0.546 315 A N -0.660 122.198 122.820 0.063 0.000 2.407 315 A HA 0.689 5.009 4.320 -0.000 0.000 0.248 315 A C 1.104 178.712 177.584 0.039 0.000 1.082 315 A CA 0.631 52.704 52.037 0.060 0.000 0.785 315 A CB 0.237 19.260 19.000 0.038 0.000 1.020 315 A HN 2.121 nan 8.150 nan 0.000 0.489 316 G N 0.936 109.763 108.800 0.044 0.000 2.378 316 G HA2 0.468 4.428 3.960 -0.000 0.000 0.255 316 G HA3 0.468 4.428 3.960 -0.000 0.000 0.255 316 G C 0.095 174.985 174.900 -0.017 0.000 1.270 316 G CA -0.111 45.005 45.100 0.026 0.000 0.876 316 G HN 1.021 nan 8.290 nan 0.000 0.521 317 I N 0.138 120.684 120.570 -0.039 0.000 2.530 317 I HA 0.522 4.692 4.170 -0.000 0.000 0.297 317 I C -0.865 175.232 176.117 -0.035 0.000 1.011 317 I CA -1.851 59.420 61.300 -0.048 0.000 1.107 317 I CB 1.967 39.919 38.000 -0.081 0.000 1.285 317 I HN 0.341 nan 8.210 nan 0.000 0.436 318 D N 3.657 124.044 120.400 -0.022 0.000 2.255 318 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 318 D C 0.141 176.439 176.300 -0.003 0.000 1.078 318 D CA 0.144 54.142 54.000 -0.003 0.000 0.896 318 D CB 1.370 42.170 40.800 -0.001 0.000 1.194 318 D HN 0.747 nan 8.370 nan 0.000 0.429 319 S N 1.220 116.929 115.700 0.015 0.000 3.631 319 S HA -0.213 4.257 4.470 -0.000 0.000 0.366 319 S C 0.153 174.725 174.600 -0.046 0.000 0.993 319 S CA 0.856 59.069 58.200 0.022 0.000 1.167 319 S CB -1.343 61.908 63.200 0.085 0.000 0.909 319 S HN 0.613 nan 8.310 nan 0.000 0.478 320 S N 0.407 116.048 115.700 -0.099 0.000 2.810 320 S HA 0.025 4.495 4.470 -0.000 0.000 0.329 320 S C 0.793 175.224 174.600 -0.282 0.000 1.231 320 S CA 1.541 59.576 58.200 -0.274 0.000 1.042 320 S CB -0.190 62.809 63.200 -0.335 0.000 0.756 320 S HN 0.840 nan 8.310 nan 0.000 0.504 321 H N 0.581 119.607 119.070 -0.073 0.000 3.237 321 H HA -0.185 4.371 4.556 -0.000 0.000 0.231 321 H C 0.056 175.234 175.328 -0.251 0.000 1.148 321 H CA 0.873 56.858 56.048 -0.106 0.000 1.155 321 H CB -1.736 27.999 29.762 -0.045 0.000 1.210 321 H HN 0.929 nan 8.280 nan 0.000 0.317 322 A N 0.424 123.077 122.820 -0.280 0.000 3.044 322 A HA 0.491 4.811 4.320 -0.000 0.000 0.289 322 A C -0.342 176.857 177.584 -0.641 0.000 1.236 322 A CA -0.265 51.368 52.037 -0.673 0.000 0.871 322 A CB -0.445 18.325 19.000 -0.383 0.000 1.424 322 A HN 0.596 nan 8.150 nan 0.000 0.564 323 F N -0.679 119.220 119.950 -0.085 0.000 2.266 323 F HA -0.179 4.348 4.527 -0.000 0.000 0.394 323 F C 0.389 176.147 175.800 -0.070 0.000 1.147 323 F CA 0.854 58.804 58.000 -0.085 0.000 1.314 323 F CB -1.600 37.353 39.000 -0.078 0.000 1.961 323 F HN 0.637 nan 8.300 nan 0.000 0.768 324 E N 2.520 122.740 120.200 0.035 0.000 2.242 324 E HA 0.781 5.131 4.350 -0.000 0.000 0.275 324 E C -0.046 176.564 176.600 0.017 0.000 1.002 324 E CA -1.172 55.227 56.400 -0.001 0.000 0.841 324 E CB 2.448 32.118 29.700 -0.049 0.000 1.109 324 E HN 0.497 nan 8.360 nan 0.000 0.394 325 R N 0.800 121.305 120.500 0.009 0.000 2.698 325 R HA 0.463 4.803 4.340 -0.000 0.000 0.275 325 R C -1.354 174.969 176.300 0.039 0.000 1.001 325 R CA -0.312 55.805 56.100 0.029 0.000 0.896 325 R CB 2.418 32.717 30.300 -0.001 0.000 1.218 325 R HN 0.586 nan 8.270 nan 0.000 0.462 326 T N 0.337 114.946 114.554 0.091 0.000 2.792 326 T HA 0.317 4.667 4.350 -0.000 0.000 0.303 326 T C -1.849 172.946 174.700 0.159 0.000 1.310 326 T CA -0.545 61.597 62.100 0.070 0.000 1.007 326 T CB 1.239 70.111 68.868 0.007 0.000 1.335 326 T HN 0.611 nan 8.240 nan 0.000 0.504 327 H N 1.143 120.168 119.070 -0.075 0.000 2.621 327 H HA 0.368 4.924 4.556 -0.000 0.000 0.360 327 H C 1.196 176.468 175.328 -0.093 0.000 1.163 327 H CA -0.017 55.936 56.048 -0.159 0.000 1.194 327 H CB 2.242 31.806 29.762 -0.331 0.000 1.649 327 H HN 0.960 nan 8.280 nan 0.000 0.532 328 E N 1.528 121.219 120.200 -0.848 0.000 2.130 328 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 328 E C 1.463 177.956 176.600 -0.178 0.000 0.998 328 E CA 1.911 58.053 56.400 -0.431 0.000 0.806 328 E CB -0.053 29.377 29.700 -0.450 0.000 0.738 328 E HN 0.570 nan 8.360 nan 0.000 0.459 329 S N 0.740 116.443 115.700 0.006 0.000 2.383 329 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 329 S C 2.216 176.902 174.600 0.142 0.000 1.030 329 S CA 1.387 59.672 58.200 0.142 0.000 1.002 329 S CB -0.498 62.941 63.200 0.398 0.000 0.829 329 S HN 0.320 nan 8.310 nan 0.000 0.467 330 S N 1.454 117.263 115.700 0.182 0.000 2.368 330 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 330 S C 1.773 176.435 174.600 0.104 0.000 1.029 330 S CA 0.994 59.296 58.200 0.171 0.000 0.988 330 S CB -0.615 62.641 63.200 0.093 0.000 0.838 330 S HN 0.593 nan 8.310 nan 0.000 0.462 331 I N 1.627 122.216 120.570 0.032 0.000 2.286 331 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 331 I C 2.737 178.868 176.117 0.023 0.000 1.115 331 I CA 1.098 62.410 61.300 0.020 0.000 1.392 331 I CB -0.487 37.506 38.000 -0.012 0.000 1.065 331 I HN 0.347 nan 8.210 nan 0.000 0.418 332 A N 0.290 123.091 122.820 -0.032 0.000 1.877 332 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 332 A C 2.228 179.778 177.584 -0.057 0.000 1.186 332 A CA 1.518 53.507 52.037 -0.081 0.000 0.620 332 A CB -0.856 18.030 19.000 -0.190 0.000 0.822 332 A HN 0.402 nan 8.150 nan 0.000 0.443 333 H N -0.215 118.904 119.070 0.082 0.000 2.357 333 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 333 H C 2.361 177.750 175.328 0.101 0.000 1.082 333 H CA 1.866 57.974 56.048 0.100 0.000 1.342 333 H CB -0.803 29.029 29.762 0.116 0.000 1.389 333 H HN 0.457 nan 8.280 nan 0.000 0.511 334 T N 0.962 115.637 114.554 0.203 0.000 2.652 334 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 334 T C 1.928 176.714 174.700 0.142 0.000 1.039 334 T CA 1.488 63.678 62.100 0.150 0.000 1.153 334 T CB -0.177 68.759 68.868 0.113 0.000 0.863 334 T HN 0.443 nan 8.240 nan 0.000 0.428 335 E N 0.725 120.998 120.200 0.122 0.000 2.070 335 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 335 E C 2.481 179.180 176.600 0.165 0.000 1.004 335 E CA 1.200 57.676 56.400 0.128 0.000 0.805 335 E CB -0.248 29.507 29.700 0.092 0.000 0.744 335 E HN 0.487 nan 8.360 nan 0.000 0.451 336 A N 0.828 123.740 122.820 0.153 0.000 2.019 336 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 336 A C 2.104 179.821 177.584 0.222 0.000 1.164 336 A CA 0.784 52.929 52.037 0.180 0.000 0.644 336 A CB -0.409 18.685 19.000 0.156 0.000 0.805 336 A HN 0.227 nan 8.150 nan 0.000 0.449 337 L N 0.252 121.590 121.223 0.191 0.000 2.023 337 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 337 L C 2.721 179.715 176.870 0.206 0.000 1.073 337 L CA 1.975 56.912 54.840 0.161 0.000 0.745 337 L CB -0.432 41.691 42.059 0.108 0.000 0.900 337 L HN 0.438 nan 8.230 nan 0.000 0.435 338 V N -2.817 117.226 119.914 0.215 0.000 2.392 338 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 338 V C 2.277 178.557 176.094 0.310 0.000 1.059 338 V CA 1.874 64.336 62.300 0.271 0.000 1.051 338 V CB -1.515 30.453 31.823 0.243 0.000 0.658 338 V HN 0.489 nan 8.190 nan 0.000 0.455 339 Y N 2.121 122.517 120.300 0.159 0.000 2.092 339 Y HA -0.035 4.515 4.550 -0.000 0.000 0.282 339 Y C 2.698 178.663 175.900 0.108 0.000 1.126 339 Y CA 2.310 60.483 58.100 0.121 0.000 1.111 339 Y CB -0.842 37.668 38.460 0.084 0.000 0.987 339 Y HN 0.241 nan 8.280 nan 0.000 0.489 340 A N -0.127 122.834 122.820 0.234 0.000 1.917 340 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 340 A C 2.196 179.804 177.584 0.040 0.000 1.182 340 A CA 1.936 54.038 52.037 0.108 0.000 0.633 340 A CB -1.777 17.319 19.000 0.160 0.000 0.819 340 A HN 0.817 nan 8.150 nan 0.000 0.448 341 Y N 0.374 120.673 120.300 -0.002 0.000 2.049 341 Y HA -0.105 4.445 4.550 -0.000 0.000 0.277 341 Y C 1.398 177.306 175.900 0.014 0.000 1.143 341 Y CA 1.660 59.766 58.100 0.010 0.000 1.115 341 Y CB -0.575 37.902 38.460 0.029 0.000 0.975 341 Y HN 0.130 nan 8.280 nan 0.000 0.487 345 N N 0.559 119.344 118.700 0.141 0.000 2.515 345 N HA 0.508 5.248 4.740 -0.000 0.000 0.279 345 N C -0.290 175.213 175.510 -0.013 0.000 1.164 345 N CA -0.562 52.612 53.050 0.207 0.000 0.982 345 N CB 0.342 38.894 38.487 0.108 0.000 1.170 345 N HN 0.643 nan 8.380 nan 0.000 0.474 346 L N 1.292 122.433 121.223 -0.137 0.000 2.506 346 L HA 0.096 4.436 4.340 -0.000 0.000 0.281 346 L C 1.266 178.007 176.870 -0.216 0.000 1.228 346 L CA -0.035 54.623 54.840 -0.303 0.000 0.850 346 L CB 0.267 42.091 42.059 -0.392 0.000 1.110 346 L HN 0.425 nan 8.230 nan 0.000 0.496 347 I N 1.684 122.112 120.570 -0.237 0.000 2.648 347 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 347 I C 0.418 176.471 176.117 -0.108 0.000 1.153 347 I CA -0.115 61.065 61.300 -0.199 0.000 1.426 347 I CB 0.988 38.894 38.000 -0.158 0.000 1.381 347 I HN 0.815 nan 8.210 nan 0.000 0.571 348 E N 0.000 120.154 120.200 -0.077 0.000 2.725 348 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 348 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 348 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440