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 3h06_1_E DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.697 174.700 -0.006 0.000 1.109 5 T CA 0.000 62.121 62.100 0.035 0.000 1.349 5 T CB 0.000 68.890 68.868 0.037 0.000 0.612 6 V N 3.267 123.160 119.914 -0.035 0.000 2.585 6 V HA 0.176 5.486 4.120 1.982 0.000 0.296 6 V C 0.641 176.719 176.094 -0.028 0.000 1.035 6 V CA -0.340 61.856 62.300 -0.174 0.000 1.084 6 V CB 1.105 32.565 31.823 -0.604 0.000 0.953 6 V HN 0.716 nan 8.190 nan 0.000 0.483 7 V N 6.577 126.454 119.914 -0.062 0.000 2.356 7 V HA 0.151 5.461 4.120 1.982 0.000 0.258 7 V C 0.204 176.275 176.094 -0.039 0.000 1.065 7 V CA -0.199 62.088 62.300 -0.021 0.000 0.935 7 V CB 1.047 32.849 31.823 -0.034 0.000 1.061 7 V HN 0.621 nan 8.190 nan 0.000 0.484 8 V N 4.642 124.557 119.914 0.003 0.000 2.406 8 V HA 0.309 5.618 4.120 1.982 0.000 0.272 8 V C 0.593 176.650 176.094 -0.062 0.000 1.043 8 V CA 0.045 62.320 62.300 -0.042 0.000 0.915 8 V CB 1.724 33.521 31.823 -0.044 0.000 0.988 8 V HN 0.871 nan 8.190 nan 0.000 0.466 9 T N 4.009 118.511 114.554 -0.087 0.000 2.824 9 T HA 0.626 6.165 4.350 1.982 0.000 0.280 9 T C -0.332 174.294 174.700 -0.123 0.000 0.995 9 T CA -0.104 61.935 62.100 -0.100 0.000 1.009 9 T CB 1.356 70.171 68.868 -0.089 0.000 0.955 9 T HN 0.908 nan 8.240 nan 0.000 0.452 10 T N 3.723 118.184 114.554 -0.156 0.000 2.787 10 T HA 0.682 6.221 4.350 1.982 0.000 0.297 10 T C -1.308 173.269 174.700 -0.205 0.000 1.221 10 T CA -0.739 61.259 62.100 -0.171 0.000 1.006 10 T CB 1.329 70.082 68.868 -0.191 0.000 1.328 10 T HN 0.692 nan 8.240 nan 0.000 0.509 11 I N 1.349 121.789 120.570 -0.216 0.000 3.023 11 I HA 0.663 6.023 4.170 1.982 0.000 0.312 11 I C -1.319 174.688 176.117 -0.183 0.000 1.056 11 I CA -1.405 59.740 61.300 -0.258 0.000 1.033 11 I CB 1.839 39.550 38.000 -0.481 0.000 1.233 11 I HN 0.532 nan 8.210 nan 0.000 0.462 12 L N 4.166 125.297 121.223 -0.154 0.000 2.288 12 L HA 0.381 5.910 4.340 1.982 0.000 0.283 12 L C -0.819 176.028 176.870 -0.040 0.000 1.072 12 L CA 0.175 54.964 54.840 -0.086 0.000 0.862 12 L CB 0.049 42.070 42.059 -0.064 0.000 1.245 12 L HN 0.416 nan 8.230 nan 0.000 0.432 13 E N 0.895 121.100 120.200 0.009 0.000 2.185 13 E HA 0.213 5.753 4.350 1.982 0.000 0.261 13 E C 0.923 177.500 176.600 -0.038 0.000 0.879 13 E CA -0.076 56.370 56.400 0.077 0.000 0.756 13 E CB 1.728 31.594 29.700 0.277 0.000 1.152 13 E HN 0.394 nan 8.360 nan 0.000 0.416 14 S N 4.278 119.910 115.700 -0.113 0.000 2.478 14 S HA -0.121 5.539 4.470 1.982 0.000 0.256 14 S C -1.266 173.037 174.600 -0.496 0.000 1.003 14 S CA 1.824 59.897 58.200 -0.212 0.000 0.976 14 S CB -0.134 63.008 63.200 -0.097 0.000 0.751 14 S HN 0.485 nan 8.310 nan 0.000 0.513 15 P HA 0.236 nan 4.420 nan 0.000 0.238 15 P C 0.403 177.076 177.300 -1.045 0.000 1.153 15 P CA 0.242 62.569 63.100 -1.288 0.000 0.900 15 P CB 0.032 30.415 31.700 -2.195 0.000 1.009 16 Y N -0.677 119.388 120.300 -0.390 0.000 2.314 16 Y HA 0.239 5.978 4.550 1.982 0.000 0.294 16 Y C 1.209 176.931 175.900 -0.296 0.000 1.119 16 Y CA 0.432 58.393 58.100 -0.231 0.000 1.179 16 Y CB -0.104 38.301 38.460 -0.091 0.000 1.025 16 Y HN -0.235 nan 8.280 nan 0.000 0.541 17 V N 1.922 121.748 119.914 -0.147 0.000 2.924 17 V HA 0.610 5.919 4.120 1.982 0.000 0.300 17 V C -1.337 174.689 176.094 -0.114 0.000 1.227 17 V CA -0.929 61.277 62.300 -0.158 0.000 0.954 17 V CB 1.899 33.644 31.823 -0.130 0.000 1.055 17 V HN 0.224 nan 8.190 nan 0.000 0.429 18 M N 5.182 124.750 119.600 -0.054 0.000 2.833 18 M HA 0.622 6.292 4.480 1.982 0.000 0.270 18 M C -1.678 174.663 176.300 0.067 0.000 1.209 18 M CA -0.925 54.373 55.300 -0.003 0.000 0.826 18 M CB 2.099 34.669 32.600 -0.050 0.000 1.657 18 M HN 0.457 nan 8.290 nan 0.000 0.492 19 M N 2.334 121.945 119.600 0.019 0.000 2.200 19 M HA 0.356 6.026 4.480 1.982 0.000 0.355 19 M C -0.050 176.289 176.300 0.065 0.000 1.283 19 M CA 0.126 55.404 55.300 -0.037 0.000 1.124 19 M CB -0.173 32.269 32.600 -0.264 0.000 1.625 19 M HN 0.507 nan 8.290 nan 0.000 0.463 20 K N 2.723 123.177 120.400 0.090 0.000 2.440 20 K HA -0.045 5.465 4.320 1.982 0.000 0.270 20 K C 1.090 177.778 176.600 0.146 0.000 0.980 20 K CA 0.012 56.367 56.287 0.113 0.000 0.953 20 K CB 0.459 33.010 32.500 0.085 0.000 0.925 20 K HN 0.623 nan 8.250 nan 0.000 0.497 21 K N 0.473 120.936 120.400 0.105 0.000 2.515 21 K HA -0.134 5.375 4.320 1.982 0.000 0.196 21 K C 0.462 177.083 176.600 0.035 0.000 1.038 21 K CA 1.628 57.967 56.287 0.086 0.000 0.967 21 K CB -0.264 32.273 32.500 0.062 0.000 0.780 21 K HN 0.664 nan 8.250 nan 0.000 0.483 22 N N -0.120 118.592 118.700 0.019 0.000 2.365 22 N HA 0.033 5.962 4.740 1.982 0.000 0.257 22 N C 0.817 176.277 175.510 -0.084 0.000 1.287 22 N CA -0.450 52.567 53.050 -0.055 0.000 0.882 22 N CB -0.019 38.451 38.487 -0.029 0.000 1.250 22 N HN 0.275 nan 8.380 nan 0.000 0.507 23 H N 1.586 120.634 119.070 -0.038 0.000 2.390 23 H HA -0.213 5.533 4.556 1.983 0.000 0.298 23 H C 1.973 177.257 175.328 -0.074 0.000 1.106 23 H CA 2.017 58.019 56.048 -0.076 0.000 1.297 23 H CB -0.088 29.617 29.762 -0.094 0.000 1.375 23 H HN 0.420 nan 8.280 nan 0.000 0.509 24 E N 1.245 121.096 120.200 -0.581 0.000 2.209 24 E HA -0.216 5.323 4.350 1.982 0.000 0.196 24 E C 1.961 178.485 176.600 -0.127 0.000 0.993 24 E CA 1.603 57.822 56.400 -0.301 0.000 0.819 24 E CB -0.437 29.047 29.700 -0.360 0.000 0.745 24 E HN 0.688 nan 8.360 nan 0.000 0.477 25 M N 0.257 119.787 119.600 -0.116 0.000 2.287 25 M HA 0.136 5.805 4.480 1.982 0.000 0.266 25 M C 1.372 177.645 176.300 -0.044 0.000 1.079 25 M CA 0.467 55.727 55.300 -0.067 0.000 1.146 25 M CB 0.064 32.628 32.600 -0.060 0.000 1.374 25 M HN -0.028 nan 8.290 nan 0.000 0.435 26 L N 0.415 121.613 121.223 -0.041 0.000 2.540 26 L HA 0.179 5.708 4.340 1.982 0.000 0.215 26 L C 0.216 177.062 176.870 -0.039 0.000 1.204 26 L CA -0.191 54.628 54.840 -0.034 0.000 0.841 26 L CB 0.361 42.401 42.059 -0.033 0.000 1.420 26 L HN 0.205 nan 8.230 nan 0.000 0.519 27 E N -1.479 118.695 120.200 -0.043 0.000 2.388 27 E HA 0.551 6.090 4.350 1.982 0.000 0.281 27 E C -0.437 176.141 176.600 -0.036 0.000 1.046 27 E CA -0.456 55.918 56.400 -0.044 0.000 0.825 27 E CB 1.324 31.010 29.700 -0.023 0.000 1.243 27 E HN 0.770 nan 8.360 nan 0.000 0.438 28 G N 2.139 110.925 108.800 -0.023 0.000 2.499 28 G HA2 -0.300 4.850 3.960 1.982 0.000 0.232 28 G HA3 -0.300 4.850 3.960 1.982 0.000 0.232 28 G C 0.130 175.067 174.900 0.062 0.000 1.251 28 G CA 0.094 45.207 45.100 0.021 0.000 0.917 28 G HN 0.574 nan 8.290 nan 0.000 0.580 29 N N 1.421 120.180 118.700 0.099 0.000 2.550 29 N HA -0.006 5.923 4.740 1.982 0.000 0.186 29 N C 1.666 177.267 175.510 0.151 0.000 1.110 29 N CA 1.169 54.348 53.050 0.215 0.000 0.912 29 N CB -0.011 38.564 38.487 0.146 0.000 0.968 29 N HN 0.542 nan 8.380 nan 0.000 0.448 30 E N 0.636 120.858 120.200 0.035 0.000 2.427 30 E HA -0.027 5.512 4.350 1.982 0.000 0.196 30 E C 1.519 178.090 176.600 -0.048 0.000 1.028 30 E CA 0.292 56.698 56.400 0.010 0.000 0.864 30 E CB -0.019 29.678 29.700 -0.005 0.000 0.813 30 E HN 0.438 nan 8.360 nan 0.000 0.514 31 R N -0.242 120.134 120.500 -0.207 0.000 2.193 31 R HA 0.016 5.545 4.340 1.982 0.000 0.213 31 R C 0.229 176.319 176.300 -0.350 0.000 1.055 31 R CA 0.471 56.367 56.100 -0.341 0.000 0.995 31 R CB -0.044 29.899 30.300 -0.594 0.000 0.893 31 R HN 0.105 nan 8.270 nan 0.000 0.459 32 Y N 1.247 121.565 120.300 0.032 0.000 2.352 32 Y HA 0.278 6.018 4.550 1.983 0.000 0.326 32 Y C 0.319 176.226 175.900 0.011 0.000 1.166 32 Y CA -1.364 56.739 58.100 0.004 0.000 1.182 32 Y CB 0.989 39.443 38.460 -0.009 0.000 1.216 32 Y HN 0.021 nan 8.280 nan 0.000 0.474 33 E N 0.832 121.110 120.200 0.131 0.000 2.366 33 E HA 0.785 6.324 4.350 1.982 0.000 0.278 33 E C -0.785 175.634 176.600 -0.301 0.000 0.923 33 E CA -1.043 55.385 56.400 0.046 0.000 0.761 33 E CB 2.484 32.298 29.700 0.191 0.000 1.231 33 E HN 0.896 nan 8.360 nan 0.000 0.443 34 G N 0.864 109.211 108.800 -0.755 0.000 2.347 34 G HA2 -0.107 5.042 3.960 1.982 0.000 0.321 34 G HA3 -0.107 5.042 3.960 1.982 0.000 0.321 34 G C -0.455 173.683 174.900 -1.270 0.000 1.412 34 G CA -0.324 43.792 45.100 -1.640 0.000 0.990 34 G HN 0.630 nan 8.290 nan 0.000 0.637 35 Y N 0.099 119.512 120.300 -1.480 0.000 1.967 35 Y HA -0.326 5.414 4.550 1.984 0.000 0.260 35 Y C 3.136 178.934 175.900 -0.171 0.000 1.181 35 Y CA 3.472 61.281 58.100 -0.484 0.000 1.097 35 Y CB -0.672 37.779 38.460 -0.016 0.000 0.934 35 Y HN 0.616 nan 8.280 nan 0.000 0.492 36 C N -0.918 118.391 119.300 0.014 0.000 2.422 36 C HA -0.157 5.492 4.460 1.982 0.000 0.279 36 C C 2.797 177.682 174.990 -0.176 0.000 1.305 36 C CA 0.866 59.828 59.018 -0.092 0.000 1.757 36 C CB -1.384 26.359 27.740 0.006 0.000 1.962 36 C HN 0.568 nan 8.230 nan 0.000 0.499 37 V N 1.424 121.244 119.914 -0.156 0.000 2.287 37 V HA -0.227 5.082 4.120 1.982 0.000 0.248 37 V C 2.156 178.222 176.094 -0.047 0.000 1.053 37 V CA 2.293 64.551 62.300 -0.071 0.000 1.027 37 V CB -0.673 31.145 31.823 -0.008 0.000 0.646 37 V HN 0.493 nan 8.190 nan 0.000 0.447 38 D N -0.214 120.157 120.400 -0.048 0.000 2.144 38 D HA -0.135 5.695 4.640 1.982 0.000 0.199 38 D C 1.984 178.211 176.300 -0.122 0.000 0.984 38 D CA 1.027 55.019 54.000 -0.013 0.000 0.834 38 D CB -0.227 40.621 40.800 0.079 0.000 0.955 38 D HN 0.339 nan 8.370 nan 0.000 0.465 39 L N 1.171 122.235 121.223 -0.265 0.000 2.017 39 L HA -0.053 5.477 4.340 1.982 0.000 0.208 39 L C 2.168 178.896 176.870 -0.237 0.000 1.073 39 L CA 1.675 56.329 54.840 -0.310 0.000 0.745 39 L CB -0.823 40.953 42.059 -0.471 0.000 0.894 39 L HN -0.036 nan 8.230 nan 0.000 0.432 40 A N -0.747 121.922 122.820 -0.252 0.000 1.972 40 A HA -0.068 5.442 4.320 1.982 0.000 0.219 40 A C 2.399 179.744 177.584 -0.398 0.000 1.169 40 A CA 1.686 53.516 52.037 -0.346 0.000 0.635 40 A CB -0.990 17.768 19.000 -0.403 0.000 0.810 40 A HN 0.575 nan 8.150 nan 0.000 0.446 41 A N -0.248 122.475 122.820 -0.160 0.000 1.841 41 A HA -0.102 5.407 4.320 1.982 0.000 0.214 41 A C 1.945 179.497 177.584 -0.053 0.000 1.195 41 A CA 1.515 53.565 52.037 0.021 0.000 0.611 41 A CB -0.490 18.567 19.000 0.095 0.000 0.835 41 A HN 0.410 nan 8.150 nan 0.000 0.443 42 E N 0.224 120.393 120.200 -0.051 0.000 2.070 42 E HA -0.194 5.345 4.350 1.982 0.000 0.197 42 E C 2.069 178.670 176.600 0.003 0.000 1.004 42 E CA 1.221 57.623 56.400 0.004 0.000 0.805 42 E CB -0.512 29.203 29.700 0.025 0.000 0.744 42 E HN 0.573 nan 8.360 nan 0.000 0.451 43 I N 1.062 121.580 120.570 -0.087 0.000 2.163 43 I HA -0.242 5.118 4.170 1.982 0.000 0.243 43 I C 2.464 178.425 176.117 -0.259 0.000 1.085 43 I CA 1.269 62.510 61.300 -0.098 0.000 1.347 43 I CB -1.529 36.413 38.000 -0.097 0.000 1.044 43 I HN -0.031 nan 8.210 nan 0.000 0.408 44 A N 0.860 123.399 122.820 -0.468 0.000 1.902 44 A HA -0.250 5.260 4.320 1.982 0.000 0.217 44 A C 2.485 179.787 177.584 -0.471 0.000 1.181 44 A CA 1.955 53.463 52.037 -0.881 0.000 0.623 44 A CB -0.586 18.117 19.000 -0.496 0.000 0.818 44 A HN 0.421 nan 8.150 nan 0.000 0.443 45 K N -0.672 119.588 120.400 -0.232 0.000 1.978 45 K HA -0.238 5.271 4.320 1.982 0.000 0.214 45 K C 1.553 178.025 176.600 -0.214 0.000 1.049 45 K CA 1.954 58.119 56.287 -0.203 0.000 0.939 45 K CB -0.431 31.945 32.500 -0.206 0.000 0.721 45 K HN 0.608 nan 8.250 nan 0.000 0.441 46 H N -1.379 117.622 119.070 -0.116 0.000 2.567 46 H HA -0.017 5.729 4.556 1.982 0.000 0.281 46 H C 0.918 176.205 175.328 -0.067 0.000 1.055 46 H CA 0.530 56.533 56.048 -0.074 0.000 1.185 46 H CB -0.003 29.729 29.762 -0.050 0.000 1.325 46 H HN 0.217 nan 8.280 nan 0.000 0.622 47 C N -1.519 117.759 119.300 -0.037 0.000 3.919 47 C HA 0.356 6.005 4.460 1.982 0.000 0.422 47 C C 1.363 176.374 174.990 0.036 0.000 1.533 47 C CA 0.390 59.419 59.018 0.019 0.000 2.014 47 C CB 0.166 27.945 27.740 0.065 0.000 2.967 47 C HN 0.754 nan 8.230 nan 0.000 0.692 48 G N 2.249 111.013 108.800 -0.060 0.000 2.326 48 G HA2 -0.184 4.965 3.960 1.982 0.000 0.286 48 G HA3 -0.184 4.965 3.960 1.982 0.000 0.286 48 G C -0.462 174.514 174.900 0.127 0.000 1.096 48 G CA 0.591 45.695 45.100 0.007 0.000 1.003 48 G HN 0.990 nan 8.290 nan 0.000 0.503 49 F N -1.520 118.467 119.950 0.062 0.000 2.631 49 F HA 0.857 6.573 4.527 1.982 0.000 0.308 49 F C -0.451 175.416 175.800 0.112 0.000 1.097 49 F CA -2.615 55.429 58.000 0.072 0.000 0.952 49 F CB 1.080 40.121 39.000 0.068 0.000 1.307 49 F HN -0.021 nan 8.300 nan 0.000 0.450 50 K N 2.250 122.917 120.400 0.444 0.000 2.118 50 K HA 0.432 5.942 4.320 1.982 0.000 0.264 50 K C -1.248 175.620 176.600 0.447 0.000 1.000 50 K CA -0.351 56.096 56.287 0.267 0.000 0.929 50 K CB 1.717 34.278 32.500 0.102 0.000 1.021 50 K HN 0.939 nan 8.250 nan 0.000 0.463 51 Y N -2.029 118.408 120.300 0.229 0.000 2.638 51 Y HA 0.541 6.281 4.550 1.983 0.000 0.335 51 Y C -1.157 174.805 175.900 0.103 0.000 1.155 51 Y CA -1.336 56.880 58.100 0.193 0.000 1.046 51 Y CB 1.602 40.271 38.460 0.348 0.000 1.303 51 Y HN 0.435 nan 8.280 nan 0.000 0.460 52 K N 2.946 123.535 120.400 0.315 0.000 2.579 52 K HA 0.502 6.011 4.320 1.982 0.000 0.250 52 K C -1.821 174.906 176.600 0.212 0.000 0.952 52 K CA -0.542 55.861 56.287 0.192 0.000 0.857 52 K CB 1.109 33.666 32.500 0.095 0.000 1.123 52 K HN 0.885 nan 8.250 nan 0.000 0.433 53 L N 3.567 124.928 121.223 0.230 0.000 2.410 53 L HA 0.238 5.768 4.340 1.982 0.000 0.273 53 L C 0.329 177.187 176.870 -0.020 0.000 1.152 53 L CA 0.043 54.922 54.840 0.064 0.000 0.855 53 L CB 0.970 43.028 42.059 -0.002 0.000 1.129 53 L HN 0.726 nan 8.230 nan 0.000 0.463 54 T N 1.075 115.570 114.554 -0.098 0.000 2.937 54 T HA 0.460 5.999 4.350 1.982 0.000 0.297 54 T C -0.271 174.341 174.700 -0.147 0.000 0.991 54 T CA -0.881 61.170 62.100 -0.081 0.000 0.990 54 T CB 1.128 69.979 68.868 -0.028 0.000 0.991 54 T HN 0.145 nan 8.240 nan 0.000 0.440 55 I N 3.698 124.178 120.570 -0.151 0.000 2.710 55 I HA 0.063 5.423 4.170 1.982 0.000 0.286 55 I C 1.308 177.362 176.117 -0.104 0.000 1.181 55 I CA -0.440 60.768 61.300 -0.153 0.000 1.430 55 I CB 0.796 38.739 38.000 -0.096 0.000 1.367 55 I HN 0.689 nan 8.210 nan 0.000 0.577 56 V N 7.829 127.669 119.914 -0.124 0.000 2.694 56 V HA 0.136 5.445 4.120 1.982 0.000 0.306 56 V C 1.586 177.641 176.094 -0.066 0.000 1.054 56 V CA 0.743 62.985 62.300 -0.096 0.000 1.161 56 V CB 0.956 32.704 31.823 -0.125 0.000 0.916 56 V HN 1.022 nan 8.190 nan 0.000 0.490 57 G N 5.218 113.995 108.800 -0.037 0.000 2.721 57 G HA2 -0.346 4.804 3.960 1.982 0.000 0.218 57 G HA3 -0.346 4.804 3.960 1.982 0.000 0.218 57 G C 0.842 175.730 174.900 -0.019 0.000 1.265 57 G CA 1.201 46.289 45.100 -0.019 0.000 0.796 57 G HN 1.100 nan 8.290 nan 0.000 0.620 58 D N -0.094 120.298 120.400 -0.012 0.000 2.363 58 D HA 0.258 6.087 4.640 1.982 0.000 0.226 58 D C 1.615 177.897 176.300 -0.030 0.000 1.020 58 D CA 0.737 54.732 54.000 -0.009 0.000 0.892 58 D CB -0.790 40.017 40.800 0.011 0.000 0.900 58 D HN 0.792 nan 8.370 nan 0.000 0.531 59 G N 0.212 108.976 108.800 -0.061 0.000 2.323 59 G HA2 -0.319 4.831 3.960 1.982 0.000 0.292 59 G HA3 -0.319 4.831 3.960 1.982 0.000 0.292 59 G C -0.175 174.644 174.900 -0.134 0.000 1.040 59 G CA 0.456 45.493 45.100 -0.104 0.000 0.942 59 G HN 0.522 nan 8.290 nan 0.000 0.506 60 K N -1.893 118.426 120.400 -0.135 0.000 2.443 60 K HA 0.562 6.072 4.320 1.982 0.000 0.251 60 K C 0.418 176.914 176.600 -0.173 0.000 0.972 60 K CA -1.187 55.033 56.287 -0.112 0.000 0.833 60 K CB 1.255 33.763 32.500 0.014 0.000 1.317 60 K HN -0.048 nan 8.250 nan 0.000 0.441 61 Y N 0.622 120.935 120.300 0.021 0.000 2.220 61 Y HA 0.068 5.809 4.550 1.984 0.000 0.291 61 Y C 1.092 177.031 175.900 0.064 0.000 1.129 61 Y CA 1.262 59.373 58.100 0.020 0.000 1.161 61 Y CB 0.485 38.950 38.460 0.009 0.000 0.997 61 Y HN 0.828 nan 8.280 nan 0.000 0.522 62 G N -0.661 108.300 108.800 0.268 0.000 2.677 62 G HA2 0.464 5.614 3.960 1.982 0.000 0.321 62 G HA3 0.464 5.614 3.960 1.982 0.000 0.321 62 G C -1.592 173.567 174.900 0.431 0.000 1.449 62 G CA -0.587 44.702 45.100 0.315 0.000 1.064 62 G HN 0.476 nan 8.290 nan 0.000 0.627 63 A N 2.710 125.756 122.820 0.377 0.000 2.574 63 A HA 0.881 6.390 4.320 1.982 0.000 0.297 63 A C -0.032 177.352 177.584 -0.333 0.000 1.062 63 A CA -0.777 51.313 52.037 0.088 0.000 0.686 63 A CB 1.521 20.541 19.000 0.033 0.000 1.285 63 A HN 0.953 nan 8.150 nan 0.000 0.403 64 R N 1.206 121.102 120.500 -1.008 0.000 2.351 64 R HA 0.105 5.634 4.340 1.982 0.000 0.318 64 R C -0.730 175.310 176.300 -0.433 0.000 1.055 64 R CA -0.000 55.452 56.100 -1.079 0.000 0.968 64 R CB 0.095 29.707 30.300 -1.146 0.000 0.974 64 R HN 0.816 nan 8.270 nan 0.000 0.439 65 D N 2.657 122.902 120.400 -0.259 0.000 2.450 65 D HA -0.017 5.812 4.640 1.982 0.000 0.247 65 D C 0.788 177.011 176.300 -0.128 0.000 1.162 65 D CA 0.269 54.191 54.000 -0.130 0.000 0.879 65 D CB 1.021 41.783 40.800 -0.063 0.000 1.163 65 D HN 0.584 nan 8.370 nan 0.000 0.472 66 A N 3.464 126.225 122.820 -0.098 0.000 2.239 66 A HA -0.049 5.460 4.320 1.982 0.000 0.209 66 A C 1.483 179.033 177.584 -0.056 0.000 1.171 66 A CA 0.807 52.796 52.037 -0.080 0.000 0.768 66 A CB -0.105 18.858 19.000 -0.062 0.000 0.790 66 A HN 0.737 nan 8.150 nan 0.000 0.478 67 D N -1.758 118.612 120.400 -0.050 0.000 2.463 67 D HA -0.043 5.786 4.640 1.982 0.000 0.237 67 D C 1.759 178.038 176.300 -0.035 0.000 1.013 67 D CA 1.512 55.491 54.000 -0.035 0.000 0.910 67 D CB 0.448 41.232 40.800 -0.026 0.000 1.080 67 D HN 0.340 nan 8.370 nan 0.000 0.498 68 T N -2.852 111.676 114.554 -0.042 0.000 3.043 68 T HA 0.261 5.801 4.350 1.982 0.000 0.272 68 T C 0.731 175.405 174.700 -0.044 0.000 0.990 68 T CA -0.184 61.893 62.100 -0.037 0.000 0.897 68 T CB 0.074 68.924 68.868 -0.031 0.000 1.111 68 T HN 0.068 nan 8.240 nan 0.000 0.529 69 K N 0.265 120.619 120.400 -0.076 0.000 3.363 69 K HA -0.149 5.361 4.320 1.982 0.000 0.313 69 K C -0.323 176.213 176.600 -0.107 0.000 1.259 69 K CA 0.889 57.109 56.287 -0.111 0.000 0.942 69 K CB -1.658 30.806 32.500 -0.060 0.000 1.229 69 K HN 0.575 nan 8.250 nan 0.000 0.440 70 I N 1.048 121.589 120.570 -0.048 0.000 2.325 70 I HA 0.104 5.463 4.170 1.982 0.000 0.291 70 I C 0.702 176.888 176.117 0.115 0.000 1.019 70 I CA -0.637 60.711 61.300 0.080 0.000 1.302 70 I CB 0.393 38.418 38.000 0.041 0.000 1.401 70 I HN 0.016 nan 8.210 nan 0.000 0.485 71 W N 7.105 128.570 121.300 0.275 0.000 2.209 71 W HA -0.007 5.843 4.660 1.983 0.000 0.344 71 W C 0.816 177.460 176.519 0.208 0.000 1.285 71 W CA 0.276 57.722 57.345 0.169 0.000 1.267 71 W CB 0.182 29.634 29.460 -0.012 0.000 1.167 71 W HN 0.582 nan 8.180 nan 0.000 0.574 72 N N 0.983 119.910 118.700 0.378 0.000 3.294 72 N HA 0.683 6.612 4.740 1.982 0.000 0.355 72 N C 0.532 176.172 175.510 0.217 0.000 1.497 72 N CA 0.076 53.273 53.050 0.245 0.000 0.707 72 N CB 0.042 38.613 38.487 0.139 0.000 1.732 72 N HN 0.696 nan 8.380 nan 0.000 0.640 73 G N 0.023 108.899 108.800 0.127 0.000 2.622 73 G HA2 -0.319 4.831 3.960 1.982 0.000 0.272 73 G HA3 -0.319 4.831 3.960 1.982 0.000 0.272 73 G C 0.790 175.714 174.900 0.040 0.000 1.308 73 G CA 0.880 46.024 45.100 0.073 0.000 0.919 73 G HN 0.666 nan 8.290 nan 0.000 0.565 74 M N -0.709 118.889 119.600 -0.003 0.000 2.175 74 M HA -0.074 5.596 4.480 1.982 0.000 0.264 74 M C 2.795 179.054 176.300 -0.069 0.000 1.063 74 M CA 1.820 57.094 55.300 -0.043 0.000 1.119 74 M CB -0.488 32.078 32.600 -0.057 0.000 1.377 74 M HN 0.374 nan 8.290 nan 0.000 0.415 75 V N 0.350 120.235 119.914 -0.049 0.000 2.287 75 V HA -0.229 5.080 4.120 1.982 0.000 0.248 75 V C 2.586 178.509 176.094 -0.286 0.000 1.053 75 V CA 2.277 64.449 62.300 -0.214 0.000 1.027 75 V CB -1.740 29.935 31.823 -0.247 0.000 0.646 75 V HN 0.634 nan 8.190 nan 0.000 0.447 76 G N -0.996 107.763 108.800 -0.069 0.000 2.440 76 G HA2 -0.302 4.847 3.960 1.982 0.000 0.218 76 G HA3 -0.302 4.847 3.960 1.982 0.000 0.218 76 G C 1.499 176.296 174.900 -0.172 0.000 1.154 76 G CA 0.970 46.016 45.100 -0.091 0.000 0.767 76 G HN 0.558 nan 8.290 nan 0.000 0.552 77 E N -0.505 119.666 120.200 -0.049 0.000 2.265 77 E HA -0.005 5.535 4.350 1.982 0.000 0.196 77 E C 2.444 178.978 176.600 -0.110 0.000 0.996 77 E CA 0.249 56.632 56.400 -0.029 0.000 0.832 77 E CB -0.060 29.624 29.700 -0.027 0.000 0.756 77 E HN 0.476 nan 8.360 nan 0.000 0.491 78 L N -0.782 120.313 121.223 -0.212 0.000 2.084 78 L HA -0.098 5.432 4.340 1.982 0.000 0.202 78 L C 2.262 178.960 176.870 -0.287 0.000 1.074 78 L CA 0.415 55.111 54.840 -0.240 0.000 0.757 78 L CB -0.249 41.634 42.059 -0.294 0.000 0.918 78 L HN 0.011 nan 8.230 nan 0.000 0.444 79 V N -0.872 118.760 119.914 -0.469 0.000 2.568 79 V HA -0.283 5.026 4.120 1.982 0.000 0.253 79 V C 1.732 177.594 176.094 -0.388 0.000 1.072 79 V CA 1.608 63.579 62.300 -0.547 0.000 1.084 79 V CB -0.717 30.580 31.823 -0.877 0.000 0.676 79 V HN 0.384 nan 8.190 nan 0.000 0.469 80 Y N 0.007 120.278 120.300 -0.049 0.000 2.457 80 Y HA 0.491 6.230 4.550 1.982 0.000 0.263 80 Y C 1.930 177.812 175.900 -0.030 0.000 1.164 80 Y CA -0.261 57.826 58.100 -0.021 0.000 1.274 80 Y CB -0.203 38.260 38.460 0.005 0.000 1.097 80 Y HN 0.278 nan 8.280 nan 0.000 0.523 81 G N 0.064 108.892 108.800 0.046 0.000 2.176 81 G HA2 -0.340 4.810 3.960 1.982 0.000 0.253 81 G HA3 -0.340 4.810 3.960 1.982 0.000 0.253 81 G C 1.376 176.280 174.900 0.006 0.000 0.979 81 G CA 0.513 45.619 45.100 0.011 0.000 0.641 81 G HN 0.415 nan 8.290 nan 0.000 0.530 82 K N 0.185 120.599 120.400 0.024 0.000 2.365 82 K HA 0.441 5.950 4.320 1.982 0.000 0.199 82 K C 1.160 177.748 176.600 -0.019 0.000 1.045 82 K CA 1.064 57.358 56.287 0.012 0.000 0.962 82 K CB 0.190 32.711 32.500 0.035 0.000 0.759 82 K HN 0.796 nan 8.250 nan 0.000 0.469 83 A N 0.429 123.223 122.820 -0.044 0.000 2.556 83 A HA 0.304 5.814 4.320 1.982 0.000 0.294 83 A C -0.689 176.840 177.584 -0.092 0.000 1.091 83 A CA -0.803 51.195 52.037 -0.066 0.000 0.704 83 A CB 1.307 20.262 19.000 -0.075 0.000 1.300 83 A HN -0.054 nan 8.150 nan 0.000 0.406 84 D N -0.175 120.162 120.400 -0.105 0.000 2.338 84 D HA 0.212 6.042 4.640 1.982 0.000 0.208 84 D C 0.156 176.363 176.300 -0.155 0.000 0.997 84 D CA 1.166 55.084 54.000 -0.136 0.000 0.880 84 D CB 0.878 41.581 40.800 -0.161 0.000 0.980 84 D HN 0.492 nan 8.370 nan 0.000 0.509 85 I N -0.510 119.975 120.570 -0.142 0.000 2.800 85 I HA 0.400 5.760 4.170 1.982 0.000 0.294 85 I C -2.175 173.873 176.117 -0.115 0.000 1.538 85 I CA -0.762 60.457 61.300 -0.135 0.000 1.010 85 I CB 2.078 39.999 38.000 -0.132 0.000 1.381 85 I HN -0.202 nan 8.210 nan 0.000 0.462 86 A N 7.860 130.616 122.820 -0.107 0.000 2.291 86 A HA 0.739 6.248 4.320 1.982 0.000 0.311 86 A C -0.893 176.665 177.584 -0.042 0.000 1.224 86 A CA -0.418 51.569 52.037 -0.082 0.000 0.821 86 A CB 0.470 19.419 19.000 -0.085 0.000 1.172 86 A HN 0.563 nan 8.150 nan 0.000 0.494 87 I N 2.942 123.473 120.570 -0.065 0.000 2.442 87 I HA 0.531 5.890 4.170 1.982 0.000 0.279 87 I C 0.391 176.463 176.117 -0.074 0.000 1.081 87 I CA 0.162 61.414 61.300 -0.080 0.000 1.197 87 I CB 0.702 38.611 38.000 -0.150 0.000 1.394 87 I HN 0.723 nan 8.210 nan 0.000 0.488 88 A N 7.046 129.881 122.820 0.025 0.000 2.567 88 A HA 0.775 6.284 4.320 1.982 0.000 0.289 88 A C -2.683 174.952 177.584 0.084 0.000 1.177 88 A CA -1.136 50.910 52.037 0.016 0.000 0.694 88 A CB 1.285 20.291 19.000 0.011 0.000 1.292 88 A HN 0.277 nan 8.150 nan 0.000 0.425 89 P HA 0.193 nan 4.420 nan 0.000 0.231 89 P C -0.914 175.880 177.300 -0.843 0.000 1.756 89 P CA 0.424 62.937 63.100 -0.979 0.000 0.990 89 P CB -0.407 30.197 31.700 -1.826 0.000 1.973 90 L N 1.715 122.818 121.223 -0.199 0.000 2.261 90 L HA 0.202 5.731 4.340 1.982 0.000 0.289 90 L C 0.666 177.551 176.870 0.026 0.000 1.059 90 L CA -0.184 54.655 54.840 -0.002 0.000 0.816 90 L CB 0.657 42.882 42.059 0.275 0.000 1.191 90 L HN 0.045 nan 8.230 nan 0.000 0.431 91 T N 5.074 119.619 114.554 -0.015 0.000 2.928 91 T HA 0.172 5.712 4.350 1.982 0.000 0.305 91 T C 0.409 174.864 174.700 -0.408 0.000 1.035 91 T CA 0.086 62.131 62.100 -0.091 0.000 1.145 91 T CB 0.196 69.006 68.868 -0.096 0.000 0.963 91 T HN 0.294 nan 8.240 nan 0.000 0.545 92 I N 4.511 124.696 120.570 -0.643 0.000 2.329 92 I HA 0.178 5.537 4.170 1.982 0.000 0.295 92 I C 1.230 177.012 176.117 -0.559 0.000 1.109 92 I CA -0.284 60.347 61.300 -1.116 0.000 1.297 92 I CB -0.062 37.392 38.000 -0.910 0.000 1.433 92 I HN 0.702 nan 8.210 nan 0.000 0.509 93 T N 2.351 116.681 114.554 -0.372 0.000 2.949 93 T HA 0.369 5.909 4.350 1.982 0.000 0.287 93 T C 0.677 175.373 174.700 -0.007 0.000 1.034 93 T CA -0.843 61.182 62.100 -0.124 0.000 1.018 93 T CB 1.951 70.800 68.868 -0.032 0.000 1.135 93 T HN 0.295 nan 8.240 nan 0.000 0.532 94 L N 2.239 123.470 121.223 0.013 0.000 1.948 94 L HA -0.011 5.519 4.340 1.982 0.000 0.212 94 L C 2.905 179.844 176.870 0.114 0.000 1.074 94 L CA 2.566 57.437 54.840 0.051 0.000 0.753 94 L CB -1.300 40.778 42.059 0.030 0.000 0.888 94 L HN 0.798 nan 8.230 nan 0.000 0.432 95 V N -1.533 118.468 119.914 0.144 0.000 2.357 95 V HA -0.390 4.920 4.120 1.982 0.000 0.257 95 V C 2.539 178.823 176.094 0.318 0.000 1.082 95 V CA 2.470 64.921 62.300 0.251 0.000 1.078 95 V CB -1.252 30.745 31.823 0.291 0.000 0.663 95 V HN 0.553 nan 8.190 nan 0.000 0.455 96 R N 0.247 120.899 120.500 0.254 0.000 2.075 96 R HA -0.014 5.515 4.340 1.982 0.000 0.226 96 R C 2.405 178.739 176.300 0.056 0.000 1.114 96 R CA 1.234 57.386 56.100 0.087 0.000 0.972 96 R CB -0.390 30.074 30.300 0.274 0.000 0.869 96 R HN 0.607 nan 8.270 nan 0.000 0.437 97 E N 1.456 121.793 120.200 0.228 0.000 2.333 97 E HA -0.177 5.362 4.350 1.982 0.000 0.198 97 E C 1.051 177.678 176.600 0.045 0.000 1.007 97 E CA 1.181 57.690 56.400 0.181 0.000 0.845 97 E CB 0.131 29.951 29.700 0.199 0.000 0.766 97 E HN 0.373 nan 8.360 nan 0.000 0.507 98 E N -0.866 119.359 120.200 0.042 0.000 2.318 98 E HA -0.053 5.487 4.350 1.982 0.000 0.193 98 E C 1.798 178.381 176.600 -0.029 0.000 0.998 98 E CA 1.014 57.431 56.400 0.028 0.000 0.859 98 E CB 0.516 30.263 29.700 0.078 0.000 0.812 98 E HN 0.365 nan 8.360 nan 0.000 0.492 99 V N -1.235 118.604 119.914 -0.126 0.000 3.570 99 V HA 0.235 5.544 4.120 1.982 0.000 0.257 99 V C 0.611 176.498 176.094 -0.346 0.000 1.272 99 V CA -0.272 61.873 62.300 -0.259 0.000 1.079 99 V CB -0.162 31.363 31.823 -0.498 0.000 0.829 99 V HN 0.136 nan 8.190 nan 0.000 0.454 100 I N -2.712 117.643 120.570 -0.359 0.000 3.343 100 I HA 0.787 6.146 4.170 1.982 0.000 0.315 100 I C -1.574 174.331 176.117 -0.353 0.000 1.153 100 I CA -0.837 60.223 61.300 -0.401 0.000 0.952 100 I CB 1.711 39.376 38.000 -0.558 0.000 1.287 100 I HN -0.180 nan 8.210 nan 0.000 0.472 101 D N 1.326 121.504 120.400 -0.371 0.000 2.362 101 D HA 0.483 6.313 4.640 1.982 0.000 0.247 101 D C -1.436 174.657 176.300 -0.345 0.000 1.050 101 D CA 0.202 54.050 54.000 -0.253 0.000 0.839 101 D CB 1.845 42.563 40.800 -0.136 0.000 1.283 101 D HN 0.288 nan 8.370 nan 0.000 0.477 102 F N 0.828 120.754 119.950 -0.041 0.000 2.450 102 F HA 0.233 5.950 4.527 1.983 0.000 0.332 102 F C 1.258 177.057 175.800 -0.001 0.000 1.093 102 F CA -0.697 57.292 58.000 -0.019 0.000 1.003 102 F CB 1.470 40.453 39.000 -0.028 0.000 1.151 102 F HN 0.111 nan 8.300 nan 0.000 0.474 103 S N 2.336 118.188 115.700 0.253 0.000 2.645 103 S HA 0.423 6.083 4.470 1.982 0.000 0.266 103 S C -0.171 174.516 174.600 0.145 0.000 1.258 103 S CA -1.135 57.163 58.200 0.165 0.000 0.990 103 S CB 0.723 64.028 63.200 0.175 0.000 0.967 103 S HN 0.357 nan 8.310 nan 0.000 0.556 104 K N 1.837 122.291 120.400 0.089 0.000 2.380 104 K HA 0.229 5.738 4.320 1.982 0.000 0.267 104 K C -2.323 174.302 176.600 0.041 0.000 0.990 104 K CA -1.782 54.530 56.287 0.041 0.000 0.946 104 K CB -0.563 31.951 32.500 0.025 0.000 0.937 104 K HN 0.537 nan 8.250 nan 0.000 0.491 105 P HA -0.099 nan 4.420 nan 0.000 0.263 105 P C 0.090 177.374 177.300 -0.027 0.000 1.175 105 P CA 0.359 63.380 63.100 -0.133 0.000 0.761 105 P CB 0.060 31.631 31.700 -0.215 0.000 0.794 106 F N 1.454 121.447 119.950 0.071 0.000 2.695 106 F HA 0.549 6.266 4.527 1.984 0.000 0.303 106 F C 0.398 176.275 175.800 0.128 0.000 1.091 106 F CA -0.782 57.289 58.000 0.119 0.000 1.300 106 F CB 0.152 39.262 39.000 0.184 0.000 1.071 106 F HN 0.183 nan 8.300 nan 0.000 0.578 107 M N 0.663 120.142 119.600 -0.202 0.000 2.366 107 M HA 0.395 6.065 4.480 1.982 0.000 0.287 107 M C -1.834 174.223 176.300 -0.405 0.000 1.083 107 M CA -0.064 55.125 55.300 -0.185 0.000 0.934 107 M CB 1.632 34.191 32.600 -0.070 0.000 1.852 107 M HN -0.092 nan 8.290 nan 0.000 0.502 108 S N 4.660 120.164 115.700 -0.327 0.000 2.608 108 S HA 0.955 6.614 4.470 1.982 0.000 0.291 108 S C -0.802 173.550 174.600 -0.413 0.000 1.146 108 S CA -0.796 57.181 58.200 -0.372 0.000 1.043 108 S CB 1.600 64.652 63.200 -0.248 0.000 1.037 108 S HN 0.673 nan 8.310 nan 0.000 0.520 109 L N -1.210 119.749 121.223 -0.441 0.000 2.801 109 L HA 1.083 6.612 4.340 1.982 0.000 0.264 109 L C -0.355 176.313 176.870 -0.335 0.000 1.086 109 L CA -0.972 53.635 54.840 -0.388 0.000 0.920 109 L CB 1.296 43.058 42.059 -0.494 0.000 1.529 109 L HN 0.803 nan 8.230 nan 0.000 0.399 110 G N -0.367 108.258 108.800 -0.293 0.000 2.495 110 G HA2 0.539 5.689 3.960 1.982 0.000 0.294 110 G HA3 0.539 5.689 3.960 1.982 0.000 0.294 110 G C -1.580 173.142 174.900 -0.296 0.000 1.397 110 G CA -0.951 43.959 45.100 -0.316 0.000 0.790 110 G HN 0.696 nan 8.290 nan 0.000 0.486 111 I N 0.812 121.149 120.570 -0.388 0.000 2.638 111 I HA 0.434 5.793 4.170 1.982 0.000 0.286 111 I C 0.609 176.607 176.117 -0.198 0.000 1.088 111 I CA 0.096 61.193 61.300 -0.338 0.000 1.397 111 I CB 1.383 39.066 38.000 -0.528 0.000 1.414 111 I HN 0.396 nan 8.210 nan 0.000 0.566 112 S N 4.880 120.505 115.700 -0.125 0.000 2.806 112 S HA 0.665 6.324 4.470 1.982 0.000 0.306 112 S C -0.589 173.989 174.600 -0.037 0.000 1.167 112 S CA -0.677 57.488 58.200 -0.059 0.000 0.847 112 S CB 1.942 65.124 63.200 -0.030 0.000 1.216 112 S HN 0.364 nan 8.310 nan 0.000 0.532 113 I N 1.678 122.239 120.570 -0.015 0.000 2.439 113 I HA 0.341 5.700 4.170 1.982 0.000 0.283 113 I C -0.760 175.366 176.117 0.014 0.000 1.023 113 I CA -0.098 61.191 61.300 -0.019 0.000 1.100 113 I CB 1.423 39.397 38.000 -0.043 0.000 1.238 113 I HN 0.453 nan 8.210 nan 0.000 0.445 114 M N 8.290 127.921 119.600 0.052 0.000 2.180 114 M HA 0.571 6.241 4.480 1.982 0.000 0.358 114 M C -0.850 175.484 176.300 0.057 0.000 1.233 114 M CA -0.225 55.127 55.300 0.087 0.000 1.114 114 M CB 0.841 33.544 32.600 0.172 0.000 1.594 114 M HN 0.566 nan 8.290 nan 0.000 0.467 115 I N 1.205 121.803 120.570 0.048 0.000 2.828 115 I HA 0.528 5.887 4.170 1.982 0.000 0.302 115 I C -0.914 175.232 176.117 0.049 0.000 1.101 115 I CA -1.211 60.110 61.300 0.036 0.000 1.031 115 I CB 1.900 39.913 38.000 0.021 0.000 1.231 115 I HN 0.636 nan 8.210 nan 0.000 0.427 116 K N 3.270 123.702 120.400 0.053 0.000 2.416 116 K HA 0.072 5.581 4.320 1.982 0.000 0.283 116 K C -0.019 176.607 176.600 0.042 0.000 1.037 116 K CA -0.311 56.008 56.287 0.054 0.000 0.995 116 K CB 0.594 33.131 32.500 0.062 0.000 0.938 116 K HN 0.600 nan 8.250 nan 0.000 0.475 117 K N 3.014 123.437 120.400 0.039 0.000 2.477 117 K HA -0.128 5.382 4.320 1.982 0.000 0.275 117 K C 0.617 177.235 176.600 0.030 0.000 1.054 117 K CA 1.737 58.044 56.287 0.033 0.000 1.135 117 K CB -0.250 32.268 32.500 0.030 0.000 0.854 117 K HN 0.808 nan 8.250 nan 0.000 0.484 118 G N 2.349 111.165 108.800 0.028 0.000 2.163 118 G HA2 -0.216 4.934 3.960 1.982 0.000 0.213 118 G HA3 -0.216 4.934 3.960 1.982 0.000 0.213 118 G C 0.069 174.985 174.900 0.026 0.000 0.991 118 G CA 0.077 45.192 45.100 0.025 0.000 0.653 118 G HN 0.711 nan 8.290 nan 0.000 0.518 119 T N 1.769 116.340 114.554 0.028 0.000 2.884 119 T HA 0.438 5.977 4.350 1.982 0.000 0.298 119 T C -0.588 174.124 174.700 0.021 0.000 0.998 119 T CA -0.272 61.845 62.100 0.028 0.000 1.124 119 T CB 1.593 70.479 68.868 0.030 0.000 0.931 119 T HN -0.006 nan 8.240 nan 0.000 0.531 120 P HA 0.021 nan 4.420 nan 0.000 0.226 120 P C 0.572 177.878 177.300 0.010 0.000 1.146 120 P CA 0.635 63.746 63.100 0.017 0.000 0.773 120 P CB -0.168 31.546 31.700 0.022 0.000 0.772 121 I N -2.585 117.988 120.570 0.005 0.000 3.244 121 I HA 0.305 5.664 4.170 1.982 0.000 0.314 121 I C 0.882 176.991 176.117 -0.013 0.000 1.043 121 I CA -0.553 60.741 61.300 -0.011 0.000 1.099 121 I CB 1.075 39.057 38.000 -0.031 0.000 1.449 121 I HN -0.123 nan 8.210 nan 0.000 0.625 122 E N 0.398 120.585 120.200 -0.023 0.000 2.439 122 E HA 0.136 5.676 4.350 1.982 0.000 0.185 122 E C -0.218 176.370 176.600 -0.020 0.000 0.959 122 E CA -0.093 56.297 56.400 -0.016 0.000 1.481 122 E CB 0.121 29.817 29.700 -0.008 0.000 2.277 122 E HN 0.747 nan 8.360 nan 0.000 0.950 123 S N -0.159 115.522 115.700 -0.032 0.000 2.537 123 S HA 0.711 6.370 4.470 1.982 0.000 0.270 123 S C 1.000 175.567 174.600 -0.055 0.000 1.142 123 S CA -0.403 57.781 58.200 -0.027 0.000 0.870 123 S CB 1.756 64.945 63.200 -0.017 0.000 1.112 123 S HN 0.269 nan 8.310 nan 0.000 0.466 124 A N 2.019 124.816 122.820 -0.039 0.000 1.929 124 A HA -0.257 5.253 4.320 1.982 0.000 0.221 124 A C 1.846 179.361 177.584 -0.115 0.000 1.211 124 A CA 2.753 54.739 52.037 -0.085 0.000 0.657 124 A CB -1.587 17.449 19.000 0.059 0.000 0.827 124 A HN 0.993 nan 8.150 nan 0.000 0.462 125 E N 0.241 120.391 120.200 -0.083 0.000 2.113 125 E HA -0.259 5.280 4.350 1.982 0.000 0.210 125 E C 1.548 178.114 176.600 -0.055 0.000 1.040 125 E CA 1.922 58.278 56.400 -0.073 0.000 0.847 125 E CB -0.605 29.060 29.700 -0.059 0.000 0.755 125 E HN 0.750 nan 8.360 nan 0.000 0.459 126 D N -0.203 120.164 120.400 -0.054 0.000 2.104 126 D HA -0.139 5.691 4.640 1.982 0.000 0.194 126 D C 1.959 178.236 176.300 -0.038 0.000 0.994 126 D CA 0.928 54.906 54.000 -0.036 0.000 0.830 126 D CB -0.219 40.560 40.800 -0.035 0.000 0.959 126 D HN 0.109 nan 8.370 nan 0.000 0.452 127 L N 0.707 121.858 121.223 -0.122 0.000 1.988 127 L HA -0.182 5.348 4.340 1.982 0.000 0.207 127 L C 2.618 179.482 176.870 -0.011 0.000 1.071 127 L CA 1.409 56.141 54.840 -0.179 0.000 0.744 127 L CB -0.763 40.861 42.059 -0.725 0.000 0.893 127 L HN 0.126 nan 8.230 nan 0.000 0.433 128 S N -0.063 115.592 115.700 -0.074 0.000 2.378 128 S HA -0.264 5.395 4.470 1.982 0.000 0.229 128 S C 1.980 176.650 174.600 0.116 0.000 1.052 128 S CA 1.262 59.494 58.200 0.052 0.000 1.084 128 S CB -0.462 62.730 63.200 -0.013 0.000 0.950 128 S HN 0.283 nan 8.310 nan 0.000 0.440 129 K N 1.974 122.412 120.400 0.064 0.000 2.002 129 K HA -0.029 5.480 4.320 1.982 0.000 0.209 129 K C 1.651 178.312 176.600 0.102 0.000 1.048 129 K CA 1.582 57.910 56.287 0.068 0.000 0.930 129 K CB -0.739 31.781 32.500 0.032 0.000 0.714 129 K HN 0.866 nan 8.250 nan 0.000 0.438 130 Q N -0.766 119.105 119.800 0.119 0.000 2.179 130 Q HA 0.234 5.764 4.340 1.982 0.000 0.174 130 Q C 0.582 176.715 176.000 0.222 0.000 1.044 130 Q CA 0.185 56.068 55.803 0.134 0.000 1.105 130 Q CB 0.418 29.219 28.738 0.104 0.000 1.213 130 Q HN -0.059 nan 8.270 nan 0.000 0.574 131 T N -2.177 112.487 114.554 0.182 0.000 3.123 131 T HA 0.051 5.590 4.350 1.982 0.000 0.266 131 T C 0.822 175.607 174.700 0.141 0.000 0.873 131 T CA 0.309 62.529 62.100 0.199 0.000 0.854 131 T CB 0.000 68.903 68.868 0.057 0.000 1.254 131 T HN 0.634 nan 8.240 nan 0.000 0.570 132 E N 1.793 122.059 120.200 0.110 0.000 2.153 132 E HA 0.040 5.579 4.350 1.982 0.000 0.194 132 E C 0.257 176.925 176.600 0.113 0.000 0.988 132 E CA 0.907 57.358 56.400 0.086 0.000 0.811 132 E CB -0.140 29.600 29.700 0.066 0.000 0.746 132 E HN 0.534 nan 8.360 nan 0.000 0.466 133 I N 1.392 122.052 120.570 0.150 0.000 2.307 133 I HA 0.328 5.688 4.170 1.982 0.000 0.289 133 I C 0.066 176.335 176.117 0.253 0.000 1.021 133 I CA -0.784 60.618 61.300 0.171 0.000 1.224 133 I CB 1.249 39.333 38.000 0.140 0.000 1.376 133 I HN 0.064 nan 8.210 nan 0.000 0.470 134 A N 7.152 130.122 122.820 0.251 0.000 2.271 134 A HA 0.766 6.275 4.320 1.982 0.000 0.288 134 A C -0.889 176.849 177.584 0.257 0.000 1.094 134 A CA -0.061 52.139 52.037 0.270 0.000 0.828 134 A CB 0.621 19.784 19.000 0.271 0.000 1.091 134 A HN 0.722 nan 8.150 nan 0.000 0.493 135 Y N -2.778 117.574 120.300 0.087 0.000 2.656 135 Y HA 0.763 6.497 4.550 1.974 0.000 0.334 135 Y C -0.040 175.870 175.900 0.016 0.000 1.179 135 Y CA -0.568 57.433 58.100 -0.164 0.000 1.050 135 Y CB 0.648 38.932 38.460 -0.294 0.000 1.308 135 Y HN 1.242 nan 8.280 nan 0.000 0.456 136 G N -0.218 108.741 108.800 0.265 0.000 2.619 136 G HA2 0.616 5.765 3.960 1.982 0.000 0.305 136 G HA3 0.616 5.765 3.960 1.982 0.000 0.305 136 G C -1.235 173.932 174.900 0.445 0.000 1.330 136 G CA -0.300 44.967 45.100 0.277 0.000 0.789 136 G HN 1.255 nan 8.290 nan 0.000 0.487 137 T N -2.729 112.216 114.554 0.652 0.000 2.626 137 T HA 0.693 6.233 4.350 1.982 0.000 0.279 137 T C -0.781 174.354 174.700 0.725 0.000 0.983 137 T CA -0.656 61.760 62.100 0.527 0.000 1.059 137 T CB 1.289 70.455 68.868 0.496 0.000 1.396 137 T HN 0.959 nan 8.240 nan 0.000 0.519 138 L N 1.681 123.175 121.223 0.452 0.000 2.397 138 L HA 0.354 5.883 4.340 1.982 0.000 0.271 138 L C 1.319 178.343 176.870 0.257 0.000 1.148 138 L CA 0.214 55.285 54.840 0.386 0.000 0.825 138 L CB 0.447 42.657 42.059 0.252 0.000 1.117 138 L HN 0.849 nan 8.230 nan 0.000 0.456 139 D N 0.893 121.426 120.400 0.220 0.000 2.315 139 D HA -0.101 5.729 4.640 1.982 0.000 0.211 139 D C -0.199 176.075 176.300 -0.043 0.000 0.977 139 D CA 1.396 55.439 54.000 0.072 0.000 0.894 139 D CB 0.211 41.080 40.800 0.114 0.000 0.910 139 D HN 0.598 nan 8.370 nan 0.000 0.490 140 S N -2.682 113.023 115.700 0.008 0.000 2.542 140 S HA 0.709 6.368 4.470 1.982 0.000 0.276 140 S C -0.158 174.441 174.600 -0.002 0.000 1.148 140 S CA -0.328 57.860 58.200 -0.021 0.000 0.886 140 S CB 1.830 65.026 63.200 -0.008 0.000 1.109 140 S HN 0.398 nan 8.310 nan 0.000 0.458 141 G N 1.286 110.067 108.800 -0.030 0.000 2.357 141 G HA2 0.372 5.521 3.960 1.982 0.000 0.289 141 G HA3 0.372 5.521 3.960 1.982 0.000 0.289 141 G C 0.489 175.348 174.900 -0.067 0.000 1.302 141 G CA 0.476 45.558 45.100 -0.031 0.000 0.936 141 G HN 1.871 nan 8.290 nan 0.000 0.513 142 S N -0.912 114.740 115.700 -0.081 0.000 2.354 142 S HA -0.146 5.514 4.470 1.982 0.000 0.219 142 S C 2.267 176.775 174.600 -0.152 0.000 1.035 142 S CA 3.002 61.131 58.200 -0.118 0.000 1.037 142 S CB -1.187 61.929 63.200 -0.138 0.000 0.956 142 S HN 1.251 nan 8.310 nan 0.000 0.428 143 T N 2.354 116.805 114.554 -0.172 0.000 2.620 143 T HA -0.209 5.331 4.350 1.982 0.000 0.267 143 T C 1.814 176.402 174.700 -0.186 0.000 1.044 143 T CA 2.057 64.018 62.100 -0.231 0.000 1.161 143 T CB -0.527 68.231 68.868 -0.182 0.000 0.862 143 T HN 0.592 nan 8.240 nan 0.000 0.438 144 K N 0.468 120.825 120.400 -0.071 0.000 2.009 144 K HA -0.195 5.314 4.320 1.982 0.000 0.210 144 K C 2.388 178.840 176.600 -0.245 0.000 1.049 144 K CA 1.695 57.957 56.287 -0.041 0.000 0.929 144 K CB -0.130 32.319 32.500 -0.084 0.000 0.714 144 K HN 0.104 nan 8.250 nan 0.000 0.440 145 E N 0.371 120.432 120.200 -0.231 0.000 2.049 145 E HA -0.217 5.322 4.350 1.982 0.000 0.198 145 E C 1.612 178.022 176.600 -0.316 0.000 1.007 145 E CA 1.432 57.670 56.400 -0.270 0.000 0.809 145 E CB -0.511 29.091 29.700 -0.163 0.000 0.749 145 E HN 0.371 nan 8.360 nan 0.000 0.450 146 F N 0.413 120.101 119.950 -0.438 0.000 2.063 146 F HA -0.353 5.373 4.527 1.998 0.000 0.296 146 F C 1.812 177.306 175.800 -0.511 0.000 1.093 146 F CA 1.839 59.527 58.000 -0.521 0.000 1.229 146 F CB -0.831 37.727 39.000 -0.736 0.000 0.971 146 F HN 0.053 nan 8.300 nan 0.000 0.491 147 F N 0.640 120.196 119.950 -0.658 0.000 2.051 147 F HA -0.129 5.563 4.527 1.941 0.000 0.296 147 F C 2.699 178.008 175.800 -0.818 0.000 1.122 147 F CA 1.921 59.467 58.000 -0.756 0.000 1.201 147 F CB -1.466 37.294 39.000 -0.400 0.000 0.978 147 F HN -0.046 nan 8.300 nan 0.000 0.472 148 R N 0.469 120.321 120.500 -1.079 0.000 2.417 148 R HA -0.145 5.385 4.340 1.982 0.000 0.220 148 R C 1.718 177.819 176.300 -0.331 0.000 1.128 148 R CA 0.991 56.492 56.100 -0.999 0.000 1.048 148 R CB -0.236 29.557 30.300 -0.845 0.000 0.835 148 R HN 0.292 nan 8.270 nan 0.000 0.483 149 R N -0.960 119.348 120.500 -0.320 0.000 2.531 149 R HA 0.165 5.694 4.340 1.982 0.000 0.316 149 R C -0.534 175.664 176.300 -0.171 0.000 0.955 149 R CA -0.022 55.965 56.100 -0.189 0.000 1.120 149 R CB 0.667 30.861 30.300 -0.177 0.000 1.361 149 R HN 0.049 nan 8.270 nan 0.000 0.534 150 S N 0.463 116.025 115.700 -0.230 0.000 2.545 150 S HA 0.191 5.850 4.470 1.982 0.000 0.275 150 S C 0.427 175.037 174.600 0.016 0.000 1.299 150 S CA -0.441 57.683 58.200 -0.128 0.000 1.048 150 S CB 0.970 64.088 63.200 -0.137 0.000 0.938 150 S HN 0.143 nan 8.310 nan 0.000 0.496 151 K N 3.791 124.216 120.400 0.041 0.000 2.397 151 K HA 0.296 5.806 4.320 1.982 0.000 0.202 151 K C -0.232 176.406 176.600 0.065 0.000 1.022 151 K CA 0.108 56.427 56.287 0.053 0.000 1.141 151 K CB -0.097 32.425 32.500 0.037 0.000 0.857 151 K HN 0.612 nan 8.250 nan 0.000 0.514 152 I N 0.843 121.471 120.570 0.096 0.000 2.315 152 I HA 0.108 5.468 4.170 1.982 0.000 0.291 152 I C 1.534 177.679 176.117 0.045 0.000 1.006 152 I CA -0.451 60.884 61.300 0.058 0.000 1.265 152 I CB 1.667 39.698 38.000 0.052 0.000 1.387 152 I HN -0.057 nan 8.210 nan 0.000 0.475 153 A N 6.544 129.368 122.820 0.006 0.000 1.884 153 A HA -0.168 5.342 4.320 1.982 0.000 0.219 153 A C 2.190 179.763 177.584 -0.017 0.000 1.197 153 A CA 2.196 54.241 52.037 0.012 0.000 0.637 153 A CB -0.798 18.198 19.000 -0.006 0.000 0.827 153 A HN 0.650 nan 8.150 nan 0.000 0.450 154 V N -1.050 118.782 119.914 -0.137 0.000 2.223 154 V HA -0.366 4.944 4.120 1.982 0.000 0.253 154 V C 2.299 178.319 176.094 -0.123 0.000 1.061 154 V CA 2.631 64.782 62.300 -0.248 0.000 1.035 154 V CB -1.477 29.987 31.823 -0.598 0.000 0.653 154 V HN 0.533 nan 8.190 nan 0.000 0.454 155 F N 0.097 120.086 119.950 0.064 0.000 2.407 155 F HA -0.014 5.699 4.527 1.976 0.000 0.299 155 F C 2.283 178.147 175.800 0.107 0.000 1.097 155 F CA 0.999 59.055 58.000 0.093 0.000 1.422 155 F CB -0.779 38.296 39.000 0.124 0.000 1.067 155 F HN 0.230 nan 8.300 nan 0.000 0.539 156 D N 0.575 121.124 120.400 0.248 0.000 2.137 156 D HA -0.151 5.678 4.640 1.982 0.000 0.202 156 D C 2.180 178.607 176.300 0.212 0.000 0.970 156 D CA 0.877 55.025 54.000 0.247 0.000 0.837 156 D CB 0.041 40.939 40.800 0.163 0.000 0.981 156 D HN 0.233 nan 8.370 nan 0.000 0.475 157 K N -0.196 120.289 120.400 0.141 0.000 2.148 157 K HA -0.040 5.470 4.320 1.982 0.000 0.204 157 K C 2.312 179.017 176.600 0.176 0.000 1.050 157 K CA 0.638 56.999 56.287 0.124 0.000 0.942 157 K CB 0.065 32.619 32.500 0.089 0.000 0.724 157 K HN 0.123 nan 8.250 nan 0.000 0.446 158 M N -0.788 118.911 119.600 0.164 0.000 2.254 158 M HA -0.164 5.505 4.480 1.982 0.000 0.265 158 M C 1.962 178.378 176.300 0.194 0.000 1.066 158 M CA 1.311 56.691 55.300 0.133 0.000 1.123 158 M CB -0.292 32.279 32.600 -0.049 0.000 1.388 158 M HN 0.407 nan 8.290 nan 0.000 0.425 159 W N 1.422 122.723 121.300 0.002 0.000 2.409 159 W HA -0.180 4.516 4.660 0.060 0.000 0.299 159 W C 2.308 178.902 176.519 0.126 0.000 1.203 159 W CA 1.680 59.070 57.345 0.074 0.000 1.298 159 W CB -0.042 29.490 29.460 0.120 0.000 1.127 159 W HN 0.320 nan 8.180 nan 0.000 0.528 160 T N -1.772 112.765 114.554 -0.028 0.000 2.821 160 T HA -0.342 5.197 4.350 1.982 0.000 0.267 160 T C 1.601 176.235 174.700 -0.110 0.000 1.046 160 T CA 1.473 63.466 62.100 -0.178 0.000 1.139 160 T CB -1.319 67.519 68.868 -0.050 0.000 0.871 160 T HN 0.295 nan 8.240 nan 0.000 0.454 161 Y N 2.240 122.461 120.300 -0.131 0.000 2.070 161 Y HA -0.050 5.681 4.550 1.967 0.000 0.280 161 Y C 2.454 178.211 175.900 -0.239 0.000 1.148 161 Y CA 1.443 59.443 58.100 -0.167 0.000 1.125 161 Y CB -0.591 37.783 38.460 -0.143 0.000 0.975 161 Y HN 0.167 nan 8.280 nan 0.000 0.492 162 M N -0.412 119.322 119.600 0.222 0.000 2.175 162 M HA -0.152 5.518 4.480 1.982 0.000 0.264 162 M C 2.426 178.677 176.300 -0.081 0.000 1.063 162 M CA 1.657 56.990 55.300 0.055 0.000 1.119 162 M CB -0.403 32.340 32.600 0.239 0.000 1.377 162 M HN 0.177 nan 8.290 nan 0.000 0.415 163 R N 0.088 120.355 120.500 -0.388 0.000 2.096 163 R HA -0.122 5.407 4.340 1.982 0.000 0.240 163 R C 0.508 176.667 176.300 -0.234 0.000 1.139 163 R CA 1.372 57.130 56.100 -0.570 0.000 0.952 163 R CB -0.037 29.744 30.300 -0.865 0.000 0.854 163 R HN 0.168 nan 8.270 nan 0.000 0.436 164 S N -0.759 114.813 115.700 -0.214 0.000 2.718 164 S HA 0.636 6.296 4.470 1.982 0.000 0.294 164 S C -1.538 172.935 174.600 -0.211 0.000 1.157 164 S CA -0.133 57.966 58.200 -0.168 0.000 1.121 164 S CB 1.404 64.507 63.200 -0.161 0.000 1.015 164 S HN 0.461 nan 8.310 nan 0.000 0.479 165 A N 4.227 126.939 122.820 -0.180 0.000 2.573 165 A HA 0.616 6.125 4.320 1.982 0.000 0.312 165 A C -1.031 176.462 177.584 -0.151 0.000 1.041 165 A CA -0.835 51.063 52.037 -0.232 0.000 0.880 165 A CB 0.682 19.460 19.000 -0.370 0.000 1.249 165 A HN 0.806 nan 8.150 nan 0.000 0.385 166 E N 1.882 122.004 120.200 -0.129 0.000 2.423 166 E HA 0.700 6.239 4.350 1.982 0.000 0.280 166 E C -2.685 173.869 176.600 -0.076 0.000 1.030 166 E CA -1.831 54.519 56.400 -0.083 0.000 0.812 166 E CB -0.021 29.648 29.700 -0.053 0.000 1.313 166 E HN 0.351 nan 8.360 nan 0.000 0.456 167 P HA -0.051 nan 4.420 nan 0.000 0.261 167 P C -0.423 176.844 177.300 -0.055 0.000 1.158 167 P CA 0.284 63.354 63.100 -0.050 0.000 0.758 167 P CB 0.357 32.025 31.700 -0.054 0.000 0.763 168 S N 2.333 118.017 115.700 -0.028 0.000 4.004 168 S HA -0.087 5.572 4.470 1.982 0.000 0.480 168 S C 1.333 175.904 174.600 -0.049 0.000 1.098 168 S CA 0.085 58.284 58.200 -0.001 0.000 1.033 168 S CB -0.205 63.029 63.200 0.057 0.000 0.714 168 S HN 0.347 nan 8.310 nan 0.000 0.501 169 V N 4.224 124.054 119.914 -0.141 0.000 3.041 169 V HA 0.247 5.556 4.120 1.982 0.000 0.260 169 V C 0.695 176.705 176.094 -0.141 0.000 1.105 169 V CA 0.383 62.581 62.300 -0.169 0.000 1.125 169 V CB -1.122 30.532 31.823 -0.283 0.000 0.730 169 V HN 0.631 nan 8.190 nan 0.000 0.479 170 F N 1.183 121.260 119.950 0.212 0.000 2.378 170 F HA 0.701 6.415 4.527 1.979 0.000 0.325 170 F C 0.278 176.188 175.800 0.184 0.000 1.097 170 F CA -0.893 57.257 58.000 0.251 0.000 1.079 170 F CB 1.479 40.617 39.000 0.228 0.000 1.240 170 F HN 0.008 nan 8.300 nan 0.000 0.519 171 V N -0.065 120.111 119.914 0.437 0.000 2.864 171 V HA 0.581 5.890 4.120 1.982 0.000 0.314 171 V C 0.576 176.801 176.094 0.218 0.000 1.073 171 V CA -1.084 61.364 62.300 0.247 0.000 0.956 171 V CB 1.832 33.755 31.823 0.167 0.000 1.023 171 V HN 0.820 nan 8.190 nan 0.000 0.435 172 R N 1.565 122.148 120.500 0.139 0.000 2.090 172 R HA 0.106 5.635 4.340 1.982 0.000 0.228 172 R C 0.763 177.132 176.300 0.115 0.000 1.110 172 R CA 1.613 57.782 56.100 0.115 0.000 0.973 172 R CB -0.001 30.346 30.300 0.079 0.000 0.869 172 R HN 1.045 nan 8.270 nan 0.000 0.440 173 T N -4.291 110.329 114.554 0.110 0.000 2.916 173 T HA 0.202 5.741 4.350 1.982 0.000 0.305 173 T C 0.446 175.220 174.700 0.122 0.000 1.119 173 T CA -0.750 61.417 62.100 0.112 0.000 1.008 173 T CB 1.845 70.761 68.868 0.082 0.000 1.129 173 T HN -0.070 nan 8.240 nan 0.000 0.480 174 T N 1.605 116.258 114.554 0.164 0.000 2.918 174 T HA -0.052 5.487 4.350 1.982 0.000 0.271 174 T C 2.118 176.872 174.700 0.090 0.000 1.104 174 T CA 1.642 63.862 62.100 0.200 0.000 1.114 174 T CB -0.613 68.401 68.868 0.244 0.000 0.855 174 T HN 0.858 nan 8.240 nan 0.000 0.518 175 A N 0.967 123.829 122.820 0.069 0.000 2.066 175 A HA -0.017 5.493 4.320 1.982 0.000 0.218 175 A C 2.133 179.713 177.584 -0.007 0.000 1.157 175 A CA 0.992 53.054 52.037 0.041 0.000 0.670 175 A CB -0.206 18.823 19.000 0.048 0.000 0.804 175 A HN 0.541 nan 8.150 nan 0.000 0.453 176 E N -0.319 119.868 120.200 -0.022 0.000 2.006 176 E HA -0.087 5.453 4.350 1.982 0.000 0.192 176 E C 2.263 178.775 176.600 -0.147 0.000 0.993 176 E CA 0.726 57.092 56.400 -0.056 0.000 0.808 176 E CB -0.513 29.174 29.700 -0.022 0.000 0.764 176 E HN 0.530 nan 8.360 nan 0.000 0.449 177 G N 1.514 110.113 108.800 -0.334 0.000 2.599 177 G HA2 -0.339 4.811 3.960 1.982 0.000 0.219 177 G HA3 -0.339 4.811 3.960 1.982 0.000 0.219 177 G C 1.779 176.476 174.900 -0.339 0.000 1.193 177 G CA 1.582 46.266 45.100 -0.693 0.000 0.778 177 G HN 0.157 nan 8.290 nan 0.000 0.589 178 V N 1.650 121.413 119.914 -0.252 0.000 2.278 178 V HA -0.234 5.075 4.120 1.982 0.000 0.251 178 V C 3.346 179.440 176.094 0.000 0.000 1.062 178 V CA 2.443 64.721 62.300 -0.037 0.000 1.038 178 V CB -1.122 30.714 31.823 0.022 0.000 0.646 178 V HN 0.564 nan 8.190 nan 0.000 0.447 179 A N -0.408 122.399 122.820 -0.021 0.000 1.877 179 A HA -0.247 5.262 4.320 1.982 0.000 0.216 179 A C 2.411 179.998 177.584 0.005 0.000 1.186 179 A CA 1.985 54.019 52.037 -0.004 0.000 0.620 179 A CB -0.599 18.391 19.000 -0.016 0.000 0.822 179 A HN 0.469 nan 8.150 nan 0.000 0.443 180 R N -0.520 119.968 120.500 -0.020 0.000 2.105 180 R HA -0.118 5.412 4.340 1.982 0.000 0.239 180 R C 1.965 178.365 176.300 0.166 0.000 1.135 180 R CA 1.690 57.766 56.100 -0.040 0.000 0.967 180 R CB -0.386 29.746 30.300 -0.280 0.000 0.861 180 R HN 0.346 nan 8.270 nan 0.000 0.442 181 V N 0.576 120.651 119.914 0.268 0.000 2.307 181 V HA -0.239 5.070 4.120 1.982 0.000 0.245 181 V C 2.366 178.545 176.094 0.141 0.000 1.045 181 V CA 1.902 64.357 62.300 0.259 0.000 1.024 181 V CB -0.427 31.496 31.823 0.167 0.000 0.651 181 V HN 0.380 nan 8.190 nan 0.000 0.449 182 R N -0.221 120.333 120.500 0.090 0.000 2.081 182 R HA -0.133 5.396 4.340 1.982 0.000 0.235 182 R C 2.366 178.696 176.300 0.050 0.000 1.131 182 R CA 1.466 57.601 56.100 0.059 0.000 0.960 182 R CB -0.212 30.112 30.300 0.040 0.000 0.856 182 R HN 0.515 nan 8.270 nan 0.000 0.436 183 K N -0.041 120.385 120.400 0.043 0.000 2.063 183 K HA 0.090 5.600 4.320 1.982 0.000 0.204 183 K C 1.256 177.877 176.600 0.035 0.000 1.039 183 K CA 0.742 57.046 56.287 0.028 0.000 0.957 183 K CB 0.102 32.606 32.500 0.008 0.000 0.764 183 K HN -0.096 nan 8.250 nan 0.000 0.447 184 S N 2.539 118.263 115.700 0.040 0.000 3.397 184 S HA 0.011 5.670 4.470 1.982 0.000 0.242 184 S C -0.257 174.394 174.600 0.086 0.000 1.173 184 S CA 0.256 58.484 58.200 0.048 0.000 1.225 184 S CB -0.773 62.440 63.200 0.022 0.000 1.188 184 S HN 0.187 nan 8.310 nan 0.000 0.459 185 K N 0.890 121.331 120.400 0.067 0.000 2.403 185 K HA -0.236 5.273 4.320 1.982 0.000 0.203 185 K C 1.282 177.936 176.600 0.091 0.000 1.500 185 K CA 1.547 57.874 56.287 0.068 0.000 0.779 185 K CB -1.246 31.287 32.500 0.055 0.000 0.682 185 K HN 0.440 nan 8.250 nan 0.000 0.958 186 G N 0.091 108.938 108.800 0.079 0.000 3.181 186 G HA2 -0.034 5.116 3.960 1.982 0.000 0.219 186 G HA3 -0.034 5.116 3.960 1.982 0.000 0.219 186 G C 0.306 175.270 174.900 0.106 0.000 1.182 186 G CA 0.385 45.535 45.100 0.083 0.000 0.791 186 G HN 0.362 nan 8.290 nan 0.000 0.537 187 K N -0.727 119.749 120.400 0.126 0.000 2.459 187 K HA 0.123 5.632 4.320 1.982 0.000 0.193 187 K C -0.405 176.346 176.600 0.251 0.000 1.030 187 K CA 0.063 56.440 56.287 0.150 0.000 1.026 187 K CB 0.318 32.887 32.500 0.115 0.000 0.809 187 K HN 0.341 nan 8.250 nan 0.000 0.504 188 Y N 0.337 120.688 120.300 0.085 0.000 2.457 188 Y HA 0.507 6.243 4.550 1.976 0.000 0.343 188 Y C -1.560 174.422 175.900 0.136 0.000 0.994 188 Y CA -1.683 56.483 58.100 0.110 0.000 1.031 188 Y CB 1.667 40.176 38.460 0.081 0.000 1.246 188 Y HN -0.109 nan 8.280 nan 0.000 0.449 189 A N 4.917 127.427 122.820 -0.515 0.000 2.386 189 A HA 0.688 6.198 4.320 1.982 0.000 0.311 189 A C -2.435 174.843 177.584 -0.510 0.000 1.068 189 A CA -0.565 51.266 52.037 -0.343 0.000 0.743 189 A CB 1.055 19.973 19.000 -0.136 0.000 1.258 189 A HN 0.678 nan 8.150 nan 0.000 0.429 190 Y N 1.101 121.191 120.300 -0.349 0.000 2.468 190 Y HA 0.703 6.443 4.550 1.983 0.000 0.342 190 Y C -1.054 174.837 175.900 -0.014 0.000 1.021 190 Y CA -1.286 56.715 58.100 -0.164 0.000 1.079 190 Y CB 1.716 40.171 38.460 -0.009 0.000 1.226 190 Y HN 0.587 nan 8.280 nan 0.000 0.460 191 L N 6.767 127.718 121.223 -0.453 0.000 2.313 191 L HA 0.634 6.163 4.340 1.982 0.000 0.283 191 L C -1.449 175.090 176.870 -0.551 0.000 1.013 191 L CA -0.841 53.818 54.840 -0.302 0.000 0.816 191 L CB 1.162 43.232 42.059 0.019 0.000 1.236 191 L HN 0.505 nan 8.230 nan 0.000 0.419 192 L N -0.068 120.988 121.223 -0.278 0.000 2.720 192 L HA 0.549 6.078 4.340 1.982 0.000 0.261 192 L C -0.607 176.207 176.870 -0.094 0.000 1.046 192 L CA -1.099 53.634 54.840 -0.179 0.000 0.886 192 L CB 0.531 42.578 42.059 -0.020 0.000 1.493 192 L HN 0.210 nan 8.230 nan 0.000 0.407 193 E N 0.827 120.991 120.200 -0.060 0.000 2.529 193 E HA 0.019 5.558 4.350 1.982 0.000 0.259 193 E C 1.170 177.769 176.600 -0.002 0.000 0.966 193 E CA 0.846 57.209 56.400 -0.060 0.000 0.937 193 E CB 0.935 30.629 29.700 -0.011 0.000 0.923 193 E HN 0.844 nan 8.360 nan 0.000 0.468 194 S N 2.804 118.467 115.700 -0.062 0.000 2.390 194 S HA -0.336 5.323 4.470 1.982 0.000 0.234 194 S C 1.894 176.532 174.600 0.062 0.000 1.063 194 S CA 2.544 60.725 58.200 -0.032 0.000 1.108 194 S CB -1.013 62.123 63.200 -0.107 0.000 0.975 194 S HN 0.689 nan 8.310 nan 0.000 0.442 195 T N -0.050 114.559 114.554 0.093 0.000 2.635 195 T HA -0.159 5.380 4.350 1.982 0.000 0.267 195 T C 1.896 176.892 174.700 0.493 0.000 1.040 195 T CA 1.741 64.018 62.100 0.295 0.000 1.156 195 T CB -0.648 68.496 68.868 0.460 0.000 0.863 195 T HN 0.238 nan 8.240 nan 0.000 0.430 196 M N 2.056 121.876 119.600 0.367 0.000 2.086 196 M HA -0.037 5.632 4.480 1.982 0.000 0.261 196 M C 2.306 178.797 176.300 0.318 0.000 1.067 196 M CA 1.522 57.030 55.300 0.348 0.000 1.116 196 M CB -1.609 31.148 32.600 0.261 0.000 1.348 196 M HN 0.346 nan 8.290 nan 0.000 0.407 197 N N 0.559 119.400 118.700 0.235 0.000 2.043 197 N HA -0.171 5.758 4.740 1.982 0.000 0.193 197 N C 1.545 177.179 175.510 0.208 0.000 1.037 197 N CA 1.816 54.979 53.050 0.188 0.000 0.851 197 N CB -0.212 38.348 38.487 0.123 0.000 1.027 197 N HN 0.408 nan 8.380 nan 0.000 0.422 198 E N -0.990 119.358 120.200 0.246 0.000 2.049 198 E HA -0.266 5.273 4.350 1.982 0.000 0.198 198 E C 1.825 178.658 176.600 0.388 0.000 1.007 198 E CA 1.419 57.988 56.400 0.281 0.000 0.809 198 E CB -0.402 29.428 29.700 0.217 0.000 0.749 198 E HN 0.470 nan 8.360 nan 0.000 0.450 199 Y N 1.613 122.186 120.300 0.455 0.000 2.114 199 Y HA -0.276 5.463 4.550 1.981 0.000 0.282 199 Y C 2.108 177.994 175.900 -0.024 0.000 1.165 199 Y CA 1.412 59.531 58.100 0.032 0.000 1.148 199 Y CB -0.253 38.075 38.460 -0.219 0.000 0.972 199 Y HN 0.005 nan 8.280 nan 0.000 0.504 200 I N 0.773 121.304 120.570 -0.065 0.000 2.208 200 I HA -0.307 5.053 4.170 1.982 0.000 0.245 200 I C 2.452 178.496 176.117 -0.122 0.000 1.097 200 I CA 1.954 63.172 61.300 -0.136 0.000 1.363 200 I CB -1.525 36.499 38.000 0.040 0.000 1.051 200 I HN 0.416 nan 8.210 nan 0.000 0.413 201 E N 0.415 120.603 120.200 -0.021 0.000 2.267 201 E HA -0.235 5.305 4.350 1.982 0.000 0.197 201 E C 1.275 177.856 176.600 -0.032 0.000 0.998 201 E CA 0.947 57.351 56.400 0.006 0.000 0.830 201 E CB 0.215 29.957 29.700 0.070 0.000 0.751 201 E HN 0.404 nan 8.360 nan 0.000 0.491 202 Q N 0.320 120.046 119.800 -0.123 0.000 2.204 202 Q HA 0.153 5.683 4.340 1.982 0.000 0.209 202 Q C -0.398 175.467 176.000 -0.225 0.000 0.861 202 Q CA 0.078 55.795 55.803 -0.144 0.000 0.971 202 Q CB 0.703 29.327 28.738 -0.189 0.000 1.095 202 Q HN 0.052 nan 8.270 nan 0.000 0.486 203 R N 0.218 120.567 120.500 -0.252 0.000 2.873 203 R HA 0.398 5.927 4.340 1.982 0.000 0.264 203 R C 0.679 176.909 176.300 -0.118 0.000 1.026 203 R CA -0.982 54.976 56.100 -0.237 0.000 1.002 203 R CB 0.722 30.808 30.300 -0.357 0.000 1.174 203 R HN -0.143 nan 8.270 nan 0.000 0.488 204 K N 1.092 121.444 120.400 -0.081 0.000 2.180 204 K HA -0.136 5.374 4.320 1.982 0.000 0.251 204 K C -1.859 174.724 176.600 -0.029 0.000 1.025 204 K CA -0.048 56.215 56.287 -0.040 0.000 0.788 204 K CB -0.583 31.901 32.500 -0.027 0.000 1.024 204 K HN 0.434 nan 8.250 nan 0.000 0.540 205 P HA -0.189 nan 4.420 nan 0.000 0.014 205 P C -0.572 176.726 177.300 -0.004 0.000 0.570 205 P CA 0.559 63.657 63.100 -0.004 0.000 1.034 205 P CB -1.505 30.194 31.700 -0.001 0.000 1.908 206 c N 0.276 118.873 118.600 -0.005 0.000 4.060 206 c HA -0.037 5.722 4.570 1.982 0.000 0.570 206 c C 1.590 175.688 174.090 0.012 0.000 1.106 206 c CA 0.348 56.677 56.329 -0.000 0.000 1.105 206 c CB -1.904 40.609 42.510 0.004 0.000 1.358 206 c HN 0.483 nan 8.230 nan 0.000 0.644 207 D N -0.026 120.383 120.400 0.015 0.000 2.538 207 D HA 0.037 5.866 4.640 1.982 0.000 0.231 207 D C 0.289 176.608 176.300 0.033 0.000 1.229 207 D CA 0.082 54.097 54.000 0.024 0.000 0.828 207 D CB 0.204 41.019 40.800 0.025 0.000 1.035 207 D HN 0.549 nan 8.370 nan 0.000 0.495 208 T N -1.835 112.739 114.554 0.033 0.000 2.896 208 T HA 0.732 6.272 4.350 1.982 0.000 0.297 208 T C -0.178 174.549 174.700 0.046 0.000 1.108 208 T CA -1.027 61.100 62.100 0.045 0.000 1.004 208 T CB 2.215 71.115 68.868 0.053 0.000 1.159 208 T HN 0.247 nan 8.240 nan 0.000 0.499 209 M N -0.431 119.201 119.600 0.054 0.000 2.426 209 M HA 0.546 6.216 4.480 1.982 0.000 0.289 209 M C -1.290 175.045 176.300 0.058 0.000 1.168 209 M CA -1.046 54.289 55.300 0.058 0.000 0.933 209 M CB 2.238 34.868 32.600 0.050 0.000 1.750 209 M HN 0.623 nan 8.290 nan 0.000 0.494 210 K N 2.053 122.493 120.400 0.066 0.000 2.339 210 K HA 0.563 6.072 4.320 1.982 0.000 0.286 210 K C -1.640 174.982 176.600 0.038 0.000 1.050 210 K CA -0.415 55.905 56.287 0.055 0.000 0.956 210 K CB 1.232 33.770 32.500 0.064 0.000 0.990 210 K HN 0.670 nan 8.250 nan 0.000 0.475 211 V N 4.534 124.461 119.914 0.023 0.000 2.638 211 V HA 0.745 6.055 4.120 1.982 0.000 0.306 211 V C -0.233 175.863 176.094 0.004 0.000 1.052 211 V CA 0.866 63.174 62.300 0.013 0.000 0.885 211 V CB 0.907 32.735 31.823 0.009 0.000 0.999 211 V HN 1.158 nan 8.190 nan 0.000 0.424 212 G N 4.295 113.097 108.800 0.003 0.000 2.549 212 G HA2 0.325 5.474 3.960 1.982 0.000 0.404 212 G HA3 0.325 5.474 3.960 1.982 0.000 0.404 212 G C 0.035 174.934 174.900 -0.002 0.000 1.292 212 G CA -0.144 44.957 45.100 0.001 0.000 0.935 212 G HN 1.720 nan 8.290 nan 0.000 0.512 213 G N -0.699 108.101 108.800 0.001 0.000 2.491 213 G HA2 0.587 5.736 3.960 1.982 0.000 0.327 213 G HA3 0.587 5.736 3.960 1.982 0.000 0.327 213 G C -0.241 174.650 174.900 -0.016 0.000 1.189 213 G CA -0.378 44.717 45.100 -0.009 0.000 0.956 213 G HN 0.796 nan 8.290 nan 0.000 0.491 214 N N -0.099 118.571 118.700 -0.050 0.000 2.508 214 N HA 0.139 6.069 4.740 1.982 0.000 0.264 214 N C 1.517 176.976 175.510 -0.085 0.000 1.216 214 N CA -0.489 52.502 53.050 -0.099 0.000 0.943 214 N CB 1.680 40.077 38.487 -0.149 0.000 1.113 214 N HN 0.303 nan 8.380 nan 0.000 0.447 215 L N -0.156 120.970 121.223 -0.161 0.000 2.095 215 L HA -0.045 5.485 4.340 1.982 0.000 0.204 215 L C 0.507 177.205 176.870 -0.287 0.000 1.080 215 L CA 1.021 55.773 54.840 -0.145 0.000 0.759 215 L CB -0.330 41.543 42.059 -0.310 0.000 0.914 215 L HN 0.623 nan 8.230 nan 0.000 0.439 216 D N -2.021 118.061 120.400 -0.530 0.000 2.727 216 D HA 0.335 6.165 4.640 1.982 0.000 0.264 216 D C -0.740 175.365 176.300 -0.324 0.000 1.101 216 D CA -0.634 53.094 54.000 -0.454 0.000 1.122 216 D CB 1.399 41.743 40.800 -0.760 0.000 1.390 216 D HN -0.261 nan 8.370 nan 0.000 0.606 217 S N -1.122 114.412 115.700 -0.277 0.000 2.779 217 S HA 0.508 6.168 4.470 1.982 0.000 0.293 217 S C -0.717 173.725 174.600 -0.263 0.000 1.150 217 S CA -0.930 57.123 58.200 -0.245 0.000 1.057 217 S CB 1.054 64.148 63.200 -0.177 0.000 1.021 217 S HN 0.362 nan 8.310 nan 0.000 0.485 218 K N 0.915 121.125 120.400 -0.316 0.000 2.349 218 K HA 0.905 6.414 4.320 1.982 0.000 0.243 218 K C -0.216 176.135 176.600 -0.416 0.000 1.058 218 K CA -1.218 54.862 56.287 -0.345 0.000 0.871 218 K CB 1.873 34.154 32.500 -0.364 0.000 1.337 218 K HN 0.613 nan 8.250 nan 0.000 0.469 219 G N 0.348 108.873 108.800 -0.458 0.000 2.759 219 G HA2 0.458 5.607 3.960 1.982 0.000 0.297 219 G HA3 0.458 5.607 3.960 1.982 0.000 0.297 219 G C -1.798 172.777 174.900 -0.542 0.000 1.434 219 G CA -0.485 44.292 45.100 -0.538 0.000 0.980 219 G HN 0.233 nan 8.290 nan 0.000 0.531 220 Y N 0.098 120.035 120.300 -0.604 0.000 2.326 220 Y HA 0.746 6.484 4.550 1.980 0.000 0.324 220 Y C 1.058 176.466 175.900 -0.821 0.000 1.291 220 Y CA -0.356 57.305 58.100 -0.731 0.000 1.348 220 Y CB 1.861 39.758 38.460 -0.939 0.000 1.294 220 Y HN 0.775 nan 8.280 nan 0.000 0.525 221 G N 0.317 109.031 108.800 -0.143 0.000 2.684 221 G HA2 0.620 5.770 3.960 1.982 0.000 0.290 221 G HA3 0.620 5.770 3.960 1.982 0.000 0.290 221 G C -1.808 173.477 174.900 0.641 0.000 1.425 221 G CA -0.972 44.283 45.100 0.257 0.000 0.822 221 G HN 0.489 nan 8.290 nan 0.000 0.482 222 I N 1.201 122.095 120.570 0.540 0.000 2.331 222 I HA 0.519 5.878 4.170 1.982 0.000 0.292 222 I C 0.547 176.745 176.117 0.136 0.000 0.998 222 I CA -0.614 60.867 61.300 0.302 0.000 1.267 222 I CB 1.708 39.824 38.000 0.192 0.000 1.386 222 I HN 0.544 nan 8.210 nan 0.000 0.476 223 A N 4.857 127.658 122.820 -0.033 0.000 2.304 223 A HA 0.769 6.279 4.320 1.982 0.000 0.323 223 A C -0.012 177.430 177.584 -0.236 0.000 1.195 223 A CA -0.417 51.436 52.037 -0.307 0.000 0.826 223 A CB 0.952 19.633 19.000 -0.531 0.000 1.184 223 A HN 0.732 nan 8.150 nan 0.000 0.496 224 T N 0.128 114.530 114.554 -0.253 0.000 2.924 224 T HA 0.760 6.299 4.350 1.982 0.000 0.291 224 T C -3.135 171.428 174.700 -0.228 0.000 1.045 224 T CA -2.302 59.680 62.100 -0.197 0.000 1.015 224 T CB 1.569 70.356 68.868 -0.135 0.000 1.103 224 T HN 0.281 nan 8.240 nan 0.000 0.496 225 P HA 0.179 nan 4.420 nan 0.000 0.271 225 P C -0.279 176.921 177.300 -0.166 0.000 1.216 225 P CA -0.499 62.484 63.100 -0.195 0.000 0.776 225 P CB 0.370 31.977 31.700 -0.156 0.000 0.881 226 K N 2.537 122.834 120.400 -0.172 0.000 2.437 226 K HA 0.109 5.618 4.320 1.982 0.000 0.277 226 K C 1.380 177.923 176.600 -0.094 0.000 1.073 226 K CA 1.421 57.631 56.287 -0.129 0.000 1.105 226 K CB -0.785 31.643 32.500 -0.120 0.000 0.881 226 K HN 0.886 nan 8.250 nan 0.000 0.475 227 G N 1.978 110.732 108.800 -0.078 0.000 2.213 227 G HA2 -0.269 4.880 3.960 1.982 0.000 0.226 227 G HA3 -0.269 4.880 3.960 1.982 0.000 0.226 227 G C 0.295 175.159 174.900 -0.060 0.000 0.992 227 G CA 0.245 45.309 45.100 -0.059 0.000 0.632 227 G HN 0.621 nan 8.290 nan 0.000 0.511 228 S N 0.790 116.444 115.700 -0.077 0.000 2.558 228 S HA 0.386 6.046 4.470 1.982 0.000 0.291 228 S C 1.798 176.363 174.600 -0.058 0.000 1.306 228 S CA 1.118 59.271 58.200 -0.078 0.000 1.056 228 S CB 0.748 63.889 63.200 -0.099 0.000 0.836 228 S HN 1.576 nan 8.310 nan 0.000 0.504 229 S N 4.420 120.088 115.700 -0.054 0.000 2.593 229 S HA 0.167 5.826 4.470 1.982 0.000 0.217 229 S C 1.271 175.856 174.600 -0.025 0.000 0.966 229 S CA -0.133 58.047 58.200 -0.034 0.000 0.914 229 S CB -0.279 62.903 63.200 -0.029 0.000 0.776 229 S HN 0.717 nan 8.310 nan 0.000 0.523 230 L N 0.737 121.934 121.223 -0.043 0.000 2.477 230 L HA 0.288 5.817 4.340 1.982 0.000 0.220 230 L C 2.687 179.560 176.870 0.005 0.000 1.106 230 L CA 0.444 55.272 54.840 -0.020 0.000 0.851 230 L CB -0.850 41.158 42.059 -0.084 0.000 0.994 230 L HN 0.477 nan 8.230 nan 0.000 0.462 231 G N 0.877 109.666 108.800 -0.018 0.000 2.586 231 G HA2 -0.410 4.740 3.960 1.982 0.000 0.218 231 G HA3 -0.410 4.740 3.960 1.982 0.000 0.218 231 G C 1.295 176.204 174.900 0.014 0.000 1.216 231 G CA 1.350 46.444 45.100 -0.010 0.000 0.786 231 G HN 0.453 nan 8.290 nan 0.000 0.583 232 N N 1.045 119.753 118.700 0.014 0.000 2.061 232 N HA -0.147 5.783 4.740 1.982 0.000 0.193 232 N C 2.514 178.045 175.510 0.034 0.000 1.030 232 N CA 1.513 54.575 53.050 0.021 0.000 0.856 232 N CB -0.225 38.272 38.487 0.017 0.000 1.023 232 N HN 0.299 nan 8.380 nan 0.000 0.424 233 A N 0.720 123.568 122.820 0.047 0.000 1.898 233 A HA -0.045 5.465 4.320 1.982 0.000 0.216 233 A C 2.453 180.081 177.584 0.073 0.000 1.181 233 A CA 1.248 53.325 52.037 0.066 0.000 0.620 233 A CB -0.692 18.366 19.000 0.096 0.000 0.819 233 A HN 0.223 nan 8.150 nan 0.000 0.442 234 V N 0.778 120.740 119.914 0.081 0.000 2.343 234 V HA -0.266 5.044 4.120 1.982 0.000 0.247 234 V C 2.414 178.546 176.094 0.062 0.000 1.051 234 V CA 2.314 64.664 62.300 0.082 0.000 1.036 234 V CB -1.194 30.677 31.823 0.081 0.000 0.654 234 V HN 0.745 nan 8.190 nan 0.000 0.451 235 N N 0.540 119.272 118.700 0.054 0.000 2.025 235 N HA -0.172 5.758 4.740 1.982 0.000 0.194 235 N C 1.691 177.223 175.510 0.037 0.000 1.044 235 N CA 1.850 54.931 53.050 0.052 0.000 0.851 235 N CB -0.359 38.153 38.487 0.041 0.000 1.036 235 N HN 0.419 nan 8.380 nan 0.000 0.422 236 L N -0.241 120.997 121.223 0.026 0.000 2.131 236 L HA -0.114 5.415 4.340 1.982 0.000 0.210 236 L C 2.437 179.299 176.870 -0.013 0.000 1.092 236 L CA 1.010 55.856 54.840 0.009 0.000 0.759 236 L CB -0.698 41.369 42.059 0.013 0.000 0.903 236 L HN 0.279 nan 8.230 nan 0.000 0.435 237 A N 0.255 123.074 122.820 -0.002 0.000 1.851 237 A HA -0.179 5.331 4.320 1.982 0.000 0.216 237 A C 2.334 179.882 177.584 -0.060 0.000 1.195 237 A CA 2.095 54.108 52.037 -0.039 0.000 0.622 237 A CB -0.980 18.029 19.000 0.015 0.000 0.831 237 A HN 0.158 nan 8.150 nan 0.000 0.444 238 V N 0.407 120.324 119.914 0.006 0.000 2.252 238 V HA -0.326 4.984 4.120 1.982 0.000 0.249 238 V C 2.587 178.691 176.094 0.017 0.000 1.056 238 V CA 2.128 64.452 62.300 0.040 0.000 1.022 238 V CB -1.073 30.819 31.823 0.115 0.000 0.641 238 V HN 0.565 nan 8.190 nan 0.000 0.445 239 L N -0.175 121.054 121.223 0.010 0.000 1.978 239 L HA -0.323 5.206 4.340 1.982 0.000 0.218 239 L C 2.650 179.500 176.870 -0.032 0.000 1.075 239 L CA 2.603 57.442 54.840 -0.002 0.000 0.767 239 L CB -0.781 41.276 42.059 -0.003 0.000 0.890 239 L HN 0.365 nan 8.230 nan 0.000 0.434 240 K N 0.568 120.922 120.400 -0.077 0.000 2.015 240 K HA -0.240 5.269 4.320 1.982 0.000 0.216 240 K C 2.160 178.684 176.600 -0.126 0.000 1.052 240 K CA 1.734 57.947 56.287 -0.124 0.000 0.937 240 K CB -0.322 32.039 32.500 -0.231 0.000 0.719 240 K HN 0.178 nan 8.250 nan 0.000 0.446 241 L N 1.018 122.145 121.223 -0.161 0.000 2.137 241 L HA -0.266 5.263 4.340 1.982 0.000 0.213 241 L C 2.395 179.261 176.870 -0.006 0.000 1.085 241 L CA 1.477 56.265 54.840 -0.087 0.000 0.760 241 L CB -0.529 41.496 42.059 -0.055 0.000 0.893 241 L HN 0.428 nan 8.230 nan 0.000 0.434 242 N N 0.137 118.843 118.700 0.010 0.000 2.290 242 N HA -0.146 5.783 4.740 1.982 0.000 0.179 242 N C 1.561 177.082 175.510 0.018 0.000 1.016 242 N CA 1.041 54.114 53.050 0.037 0.000 0.871 242 N CB 0.110 38.625 38.487 0.046 0.000 0.987 242 N HN 0.259 nan 8.380 nan 0.000 0.431 243 E N -0.429 119.770 120.200 -0.001 0.000 2.516 243 E HA -0.023 5.516 4.350 1.982 0.000 0.199 243 E C 0.773 177.373 176.600 0.001 0.000 1.069 243 E CA 0.348 56.747 56.400 -0.002 0.000 0.876 243 E CB 0.133 29.827 29.700 -0.010 0.000 0.843 243 E HN 0.509 nan 8.360 nan 0.000 0.530 244 Q N -1.518 118.284 119.800 0.004 0.000 2.189 244 Q HA 0.165 5.694 4.340 1.982 0.000 0.223 244 Q C 0.959 176.975 176.000 0.026 0.000 0.828 244 Q CA 0.319 56.130 55.803 0.014 0.000 0.967 244 Q CB 1.574 30.320 28.738 0.014 0.000 1.139 244 Q HN 0.324 nan 8.270 nan 0.000 0.497 245 G N 1.079 109.898 108.800 0.031 0.000 2.199 245 G HA2 -0.337 4.812 3.960 1.982 0.000 0.254 245 G HA3 -0.337 4.812 3.960 1.982 0.000 0.254 245 G C 0.680 175.617 174.900 0.062 0.000 0.982 245 G CA 0.459 45.586 45.100 0.044 0.000 0.632 245 G HN 0.329 nan 8.290 nan 0.000 0.529 246 L N 0.408 121.666 121.223 0.059 0.000 2.042 246 L HA 0.058 5.587 4.340 1.982 0.000 0.210 246 L C 2.994 179.923 176.870 0.099 0.000 1.076 246 L CA 2.285 57.167 54.840 0.069 0.000 0.749 246 L CB -0.254 41.839 42.059 0.057 0.000 0.893 246 L HN 0.464 nan 8.230 nan 0.000 0.432 247 L N -1.192 120.102 121.223 0.117 0.000 2.017 247 L HA -0.243 5.286 4.340 1.982 0.000 0.208 247 L C 2.191 179.218 176.870 0.262 0.000 1.073 247 L CA 1.380 56.344 54.840 0.207 0.000 0.745 247 L CB -0.875 41.319 42.059 0.226 0.000 0.894 247 L HN 0.292 nan 8.230 nan 0.000 0.432 248 D N 0.034 120.537 120.400 0.172 0.000 2.178 248 D HA -0.180 5.649 4.640 1.982 0.000 0.201 248 D C 2.121 178.520 176.300 0.166 0.000 0.980 248 D CA 1.029 55.117 54.000 0.148 0.000 0.842 248 D CB 0.075 40.925 40.800 0.083 0.000 0.948 248 D HN 0.268 nan 8.370 nan 0.000 0.472 249 K N 0.684 121.173 120.400 0.148 0.000 2.025 249 K HA -0.098 5.412 4.320 1.982 0.000 0.207 249 K C 2.342 179.061 176.600 0.198 0.000 1.049 249 K CA 0.606 56.974 56.287 0.134 0.000 0.933 249 K CB -0.116 32.439 32.500 0.093 0.000 0.714 249 K HN 0.066 nan 8.250 nan 0.000 0.438 250 L N 1.209 122.583 121.223 0.251 0.000 1.990 250 L HA -0.254 5.276 4.340 1.982 0.000 0.213 250 L C 2.839 180.104 176.870 0.658 0.000 1.072 250 L CA 1.405 56.477 54.840 0.387 0.000 0.755 250 L CB -0.640 41.564 42.059 0.242 0.000 0.889 250 L HN 0.219 nan 8.230 nan 0.000 0.432 251 K N 0.635 121.429 120.400 0.657 0.000 2.032 251 K HA -0.247 5.262 4.320 1.982 0.000 0.209 251 K C 1.864 178.754 176.600 0.484 0.000 1.048 251 K CA 2.177 58.770 56.287 0.510 0.000 0.927 251 K CB -0.517 32.060 32.500 0.128 0.000 0.712 251 K HN 0.260 nan 8.250 nan 0.000 0.441 252 N N 1.119 120.036 118.700 0.362 0.000 2.289 252 N HA -0.172 5.758 4.740 1.982 0.000 0.184 252 N C 1.714 177.434 175.510 0.349 0.000 1.016 252 N CA 1.534 54.815 53.050 0.386 0.000 0.872 252 N CB -0.001 38.619 38.487 0.221 0.000 0.973 252 N HN 0.230 nan 8.380 nan 0.000 0.433 253 K N -0.881 119.662 120.400 0.239 0.000 2.031 253 K HA -0.104 5.405 4.320 1.982 0.000 0.205 253 K C 1.407 177.952 176.600 -0.091 0.000 1.049 253 K CA 1.209 57.495 56.287 -0.003 0.000 0.939 253 K CB -0.302 32.087 32.500 -0.185 0.000 0.717 253 K HN 0.273 nan 8.250 nan 0.000 0.438 254 W N -0.585 120.910 121.300 0.325 0.000 2.584 254 W HA 0.019 5.869 4.660 1.982 0.000 0.264 254 W C 1.836 178.446 176.519 0.152 0.000 1.264 254 W CA -0.283 57.197 57.345 0.225 0.000 1.306 254 W CB 0.059 29.650 29.460 0.219 0.000 1.110 254 W HN 0.207 nan 8.180 nan 0.000 0.606 255 W N -2.292 119.101 121.300 0.154 0.000 2.762 255 W HA 0.011 5.859 4.660 1.980 0.000 0.265 255 W C 1.026 177.267 176.519 -0.463 0.000 1.263 255 W CA 0.746 58.010 57.345 -0.134 0.000 1.411 255 W CB -0.201 29.078 29.460 -0.300 0.000 1.065 255 W HN -0.016 nan 8.180 nan 0.000 0.609 256 Y N -0.397 120.083 120.300 0.299 0.000 2.697 256 Y HA 0.030 5.769 4.550 1.982 0.000 0.268 256 Y C 2.030 177.971 175.900 0.068 0.000 1.092 256 Y CA 0.284 58.476 58.100 0.154 0.000 1.304 256 Y CB -0.922 37.618 38.460 0.133 0.000 1.446 256 Y HN -0.338 nan 8.280 nan 0.000 0.491 257 D N 0.504 121.010 120.400 0.177 0.000 2.182 257 D HA -0.129 5.701 4.640 1.982 0.000 0.201 257 D C 1.514 177.813 176.300 -0.002 0.000 0.986 257 D CA 1.332 55.361 54.000 0.048 0.000 0.847 257 D CB -0.011 40.767 40.800 -0.036 0.000 0.942 257 D HN 0.191 nan 8.370 nan 0.000 0.467 258 K N 0.393 120.782 120.400 -0.018 0.000 2.393 258 K HA 0.161 5.670 4.320 1.982 0.000 0.193 258 K C 1.183 177.792 176.600 0.016 0.000 1.026 258 K CA -0.073 56.203 56.287 -0.018 0.000 1.064 258 K CB 0.142 32.638 32.500 -0.007 0.000 0.833 258 K HN 0.029 nan 8.250 nan 0.000 0.521 259 G N 1.381 110.194 108.800 0.021 0.000 2.690 259 G HA2 -0.084 5.065 3.960 1.982 0.000 0.239 259 G HA3 -0.084 5.065 3.960 1.982 0.000 0.239 259 G C 0.223 175.119 174.900 -0.006 0.000 1.233 259 G CA -0.216 44.873 45.100 -0.019 0.000 0.847 259 G HN 0.198 nan 8.290 nan 0.000 0.588 260 E N -0.946 119.234 120.200 -0.034 0.000 2.511 260 E HA 0.130 5.670 4.350 1.982 0.000 0.209 260 E C 0.308 176.907 176.600 -0.002 0.000 0.986 260 E CA -0.266 56.123 56.400 -0.018 0.000 0.974 260 E CB 0.543 30.221 29.700 -0.036 0.000 1.030 260 E HN 0.403 nan 8.360 nan 0.000 0.490 261 c N 0.000 118.606 118.600 0.010 0.000 2.653 261 c HA 0.000 5.759 4.570 1.982 0.000 0.325 261 c CA 0.000 56.344 56.329 0.026 0.000 1.963 261 c CB 0.000 42.523 42.510 0.021 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568