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 1n3q_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDSLSFGFPT FPSDQKNLIF QGDAQIKNNA VQLTKTDSNG NPVASTVGRI DATA SEQUENCE LFSAQVHLWE KSSSRVANFQ SQFSFSLKSP LSNGADGIAF FIAPPDTTIP DATA SEQUENCE SGSGGGLLGL FAPGTAQNTS ANQVIAVEFD TFYAQDSNTW DPNYPHIGID DATA SEQUENCE VNSIRSVKTV KWDRRDGQSL NVLVTFNPST RNLDVVATYS DGTRYEVSYE DATA SEQUENCE VDVRSVLPEW VRVGFSAASG EQYQTHTLES WSFTSTLLYT A 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.114 176.000 0.191 0.000 1.003 1 Q CA 0.000 55.937 55.803 0.223 0.000 1.022 1 Q CB 0.000 28.853 28.738 0.191 0.000 1.108 2 D N 0.936 121.413 120.400 0.129 0.000 2.183 2 D HA 0.005 4.640 4.640 -0.009 0.000 0.203 2 D C 0.207 176.535 176.300 0.046 0.000 0.969 2 D CA 1.879 55.916 54.000 0.061 0.000 0.842 2 D CB 0.444 41.266 40.800 0.035 0.000 0.957 2 D HN 0.597 nan 8.370 nan 0.000 0.484 3 S N -0.430 115.313 115.700 0.071 0.000 2.548 3 S HA 0.683 5.148 4.470 -0.009 0.000 0.286 3 S C -1.030 173.630 174.600 0.101 0.000 1.098 3 S CA -0.996 57.243 58.200 0.065 0.000 0.930 3 S CB 2.629 65.850 63.200 0.036 0.000 1.070 3 S HN 0.048 nan 8.310 nan 0.000 0.480 4 L N 1.203 122.492 121.223 0.110 0.000 2.505 4 L HA 0.865 5.200 4.340 -0.009 0.000 0.259 4 L C -1.238 175.686 176.870 0.090 0.000 0.952 4 L CA 0.186 55.119 54.840 0.155 0.000 0.840 4 L CB 2.010 44.227 42.059 0.263 0.000 1.358 4 L HN 1.215 nan 8.230 nan 0.000 0.409 5 S N 2.464 118.193 115.700 0.047 0.000 2.547 5 S HA 0.926 5.391 4.470 -0.009 0.000 0.270 5 S C -1.134 173.397 174.600 -0.115 0.000 1.150 5 S CA -0.620 57.493 58.200 -0.144 0.000 0.850 5 S CB 1.547 64.657 63.200 -0.150 0.000 1.118 5 S HN 1.206 nan 8.310 nan 0.000 0.461 6 F N -1.652 118.164 119.950 -0.224 0.000 2.678 6 F HA 0.933 5.455 4.527 -0.009 0.000 0.308 6 F C -0.423 175.151 175.800 -0.377 0.000 1.118 6 F CA -0.721 57.052 58.000 -0.379 0.000 0.959 6 F CB 1.137 39.724 39.000 -0.689 0.000 1.305 6 F HN 0.970 nan 8.300 nan 0.000 0.443 7 G N 1.171 109.874 108.800 -0.161 0.000 2.687 7 G HA2 0.625 4.580 3.960 -0.009 0.000 0.301 7 G HA3 0.625 4.580 3.960 -0.009 0.000 0.301 7 G C -2.346 172.424 174.900 -0.217 0.000 1.416 7 G CA -0.730 44.297 45.100 -0.122 0.000 1.005 7 G HN 0.510 nan 8.290 nan 0.000 0.509 8 F N 2.803 122.714 119.950 -0.066 0.000 2.359 8 F HA 0.355 4.877 4.527 -0.008 0.000 0.370 8 F C -1.629 174.034 175.800 -0.228 0.000 1.077 8 F CA -2.129 55.728 58.000 -0.238 0.000 1.136 8 F CB 2.607 41.252 39.000 -0.592 0.000 1.387 8 F HN 0.299 nan 8.300 nan 0.000 0.468 9 P HA -0.081 nan 4.420 nan 0.000 0.216 9 P C 0.382 177.682 177.300 0.001 0.000 1.150 9 P CA 1.409 64.519 63.100 0.016 0.000 0.837 9 P CB 0.242 31.947 31.700 0.008 0.000 0.786 10 T N -5.360 109.159 114.554 -0.059 0.000 2.754 10 T HA 0.536 4.881 4.350 -0.009 0.000 0.296 10 T C -1.243 173.356 174.700 -0.169 0.000 1.205 10 T CA -0.719 61.364 62.100 -0.028 0.000 1.009 10 T CB 0.839 69.750 68.868 0.072 0.000 1.368 10 T HN -0.312 nan 8.240 nan 0.000 0.509 11 F N 1.564 121.634 119.950 0.200 0.000 2.453 11 F HA 0.486 5.007 4.527 -0.010 0.000 0.358 11 F C -2.536 173.369 175.800 0.174 0.000 1.129 11 F CA -2.111 56.018 58.000 0.215 0.000 1.200 11 F CB 1.173 40.258 39.000 0.142 0.000 1.431 11 F HN 0.304 nan 8.300 nan 0.000 0.503 12 P HA 0.025 nan 4.420 nan 0.000 0.271 12 P C 0.818 178.250 177.300 0.220 0.000 1.233 12 P CA 0.199 63.422 63.100 0.205 0.000 0.789 12 P CB 0.778 32.572 31.700 0.158 0.000 0.951 13 S N -0.514 115.275 115.700 0.149 0.000 2.428 13 S HA -0.121 4.344 4.470 -0.009 0.000 0.230 13 S C 0.748 175.419 174.600 0.120 0.000 1.014 13 S CA 0.830 59.100 58.200 0.117 0.000 0.957 13 S CB -0.911 62.327 63.200 0.064 0.000 0.784 13 S HN 0.579 nan 8.310 nan 0.000 0.499 14 D N 2.098 122.574 120.400 0.125 0.000 2.619 14 D HA 0.174 4.808 4.640 -0.009 0.000 0.224 14 D C -0.203 176.197 176.300 0.166 0.000 1.133 14 D CA -0.325 53.745 54.000 0.117 0.000 1.017 14 D CB -0.161 40.690 40.800 0.085 0.000 1.077 14 D HN 0.133 nan 8.370 nan 0.000 0.503 15 Q N 0.981 120.918 119.800 0.228 0.000 2.299 15 Q HA 0.235 4.570 4.340 -0.009 0.000 0.246 15 Q C 0.751 176.878 176.000 0.211 0.000 0.935 15 Q CA -0.222 55.755 55.803 0.291 0.000 0.887 15 Q CB 2.035 31.037 28.738 0.438 0.000 1.223 15 Q HN 0.294 nan 8.270 nan 0.000 0.439 16 K N 0.770 121.268 120.400 0.164 0.000 2.511 16 K HA 0.181 4.496 4.320 -0.009 0.000 0.209 16 K C 0.165 176.768 176.600 0.004 0.000 1.301 16 K CA 0.133 56.467 56.287 0.078 0.000 0.967 16 K CB 0.790 33.319 32.500 0.048 0.000 1.109 16 K HN 0.402 nan 8.250 nan 0.000 0.561 17 N N 0.938 119.633 118.700 -0.009 0.000 2.238 17 N HA 0.186 4.921 4.740 -0.009 0.000 0.222 17 N C -0.326 175.009 175.510 -0.292 0.000 1.133 17 N CA 0.078 52.981 53.050 -0.245 0.000 0.854 17 N CB 1.173 39.408 38.487 -0.420 0.000 1.041 17 N HN 0.054 nan 8.380 nan 0.000 0.510 18 L N 1.162 122.308 121.223 -0.128 0.000 2.322 18 L HA 0.549 4.884 4.340 -0.009 0.000 0.281 18 L C -0.082 176.548 176.870 -0.400 0.000 1.014 18 L CA -0.660 54.009 54.840 -0.284 0.000 0.815 18 L CB 2.188 43.984 42.059 -0.439 0.000 1.247 18 L HN -0.179 nan 8.230 nan 0.000 0.421 19 I N 2.919 123.263 120.570 -0.375 0.000 2.304 19 I HA 0.256 4.421 4.170 -0.009 0.000 0.291 19 I C -0.728 175.187 176.117 -0.336 0.000 1.018 19 I CA -0.197 60.957 61.300 -0.243 0.000 1.260 19 I CB 0.767 38.679 38.000 -0.145 0.000 1.390 19 I HN 0.325 nan 8.210 nan 0.000 0.475 20 F N 5.094 125.028 119.950 -0.027 0.000 2.410 20 F HA 0.443 4.964 4.527 -0.009 0.000 0.349 20 F C 0.369 176.151 175.800 -0.031 0.000 1.117 20 F CA -0.362 57.618 58.000 -0.033 0.000 1.104 20 F CB 1.104 40.083 39.000 -0.036 0.000 1.122 20 F HN 0.383 nan 8.300 nan 0.000 0.483 21 Q N 1.632 121.509 119.800 0.128 0.000 2.375 21 Q HA 0.629 4.963 4.340 -0.009 0.000 0.271 21 Q C 0.423 176.449 176.000 0.043 0.000 1.074 21 Q CA -0.579 55.260 55.803 0.061 0.000 0.808 21 Q CB 2.584 31.334 28.738 0.020 0.000 1.327 21 Q HN 0.893 nan 8.270 nan 0.000 0.441 22 G N 2.218 111.027 108.800 0.017 0.000 2.531 22 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.274 22 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.274 22 G C -0.209 174.692 174.900 0.002 0.000 1.159 22 G CA 0.281 45.380 45.100 -0.003 0.000 0.969 22 G HN 0.739 nan 8.290 nan 0.000 0.554 23 D N 1.995 122.392 120.400 -0.006 0.000 2.368 23 D HA 0.461 5.096 4.640 -0.009 0.000 0.218 23 D C 1.259 177.556 176.300 -0.005 0.000 1.112 23 D CA 0.729 54.722 54.000 -0.013 0.000 0.834 23 D CB 0.170 40.959 40.800 -0.019 0.000 0.953 23 D HN 0.844 nan 8.370 nan 0.000 0.505 24 A N 1.615 124.456 122.820 0.036 0.000 2.511 24 A HA 0.325 4.640 4.320 -0.009 0.000 0.242 24 A C 0.477 178.073 177.584 0.019 0.000 1.069 24 A CA 0.215 52.299 52.037 0.078 0.000 0.763 24 A CB 0.205 19.314 19.000 0.181 0.000 1.001 24 A HN 0.252 nan 8.150 nan 0.000 0.498 25 Q N 1.189 120.959 119.800 -0.051 0.000 2.633 25 Q HA 0.649 4.984 4.340 -0.009 0.000 0.289 25 Q C -1.639 174.283 176.000 -0.129 0.000 0.940 25 Q CA -0.878 54.777 55.803 -0.246 0.000 0.785 25 Q CB 0.936 29.542 28.738 -0.219 0.000 1.467 25 Q HN 0.538 nan 8.270 nan 0.000 0.401 26 I N 1.177 121.652 120.570 -0.159 0.000 2.396 26 I HA 0.435 4.600 4.170 -0.009 0.000 0.292 26 I C -0.557 175.549 176.117 -0.018 0.000 0.999 26 I CA -0.541 60.741 61.300 -0.031 0.000 1.310 26 I CB 1.169 39.198 38.000 0.048 0.000 1.404 26 I HN 0.513 nan 8.210 nan 0.000 0.496 27 K N 4.727 125.138 120.400 0.018 0.000 2.565 27 K HA 0.296 4.611 4.320 -0.009 0.000 0.251 27 K C -0.867 175.765 176.600 0.053 0.000 0.956 27 K CA -0.924 55.377 56.287 0.024 0.000 0.809 27 K CB 1.639 34.145 32.500 0.010 0.000 1.267 27 K HN 0.553 nan 8.250 nan 0.000 0.438 28 N N 2.776 121.510 118.700 0.057 0.000 2.725 28 N HA -0.213 4.522 4.740 -0.009 0.000 0.251 28 N C -0.857 174.714 175.510 0.101 0.000 1.031 28 N CA 0.807 53.898 53.050 0.069 0.000 0.720 28 N CB -1.210 37.313 38.487 0.059 0.000 0.930 28 N HN 0.843 nan 8.380 nan 0.000 0.543 29 N N -3.358 115.418 118.700 0.126 0.000 2.714 29 N HA -0.239 4.496 4.740 -0.009 0.000 0.250 29 N C -0.299 175.367 175.510 0.260 0.000 1.117 29 N CA 1.522 54.682 53.050 0.184 0.000 0.719 29 N CB -1.220 37.356 38.487 0.148 0.000 1.081 29 N HN 0.806 nan 8.380 nan 0.000 0.557 30 A N -1.056 121.893 122.820 0.215 0.000 2.566 30 A HA 0.720 5.035 4.320 -0.009 0.000 0.292 30 A C -0.335 177.271 177.584 0.035 0.000 1.112 30 A CA -0.530 51.632 52.037 0.208 0.000 0.707 30 A CB 1.831 20.919 19.000 0.147 0.000 1.302 30 A HN -0.023 nan 8.150 nan 0.000 0.409 31 V N 2.443 122.253 119.914 -0.174 0.000 2.364 31 V HA 0.288 4.403 4.120 -0.009 0.000 0.272 31 V C -0.509 175.510 176.094 -0.124 0.000 1.036 31 V CA -0.455 61.692 62.300 -0.256 0.000 0.880 31 V CB 1.173 32.636 31.823 -0.600 0.000 0.991 31 V HN 0.767 nan 8.190 nan 0.000 0.460 32 Q N 4.969 124.738 119.800 -0.051 0.000 2.441 32 Q HA 0.363 4.697 4.340 -0.009 0.000 0.234 32 Q C 0.921 176.917 176.000 -0.006 0.000 1.078 32 Q CA -0.134 55.664 55.803 -0.008 0.000 0.907 32 Q CB 1.392 30.134 28.738 0.006 0.000 1.269 32 Q HN 0.701 nan 8.270 nan 0.000 0.502 33 L N 0.817 122.035 121.223 -0.007 0.000 2.083 33 L HA -0.130 4.205 4.340 -0.009 0.000 0.209 33 L C 1.175 178.047 176.870 0.003 0.000 1.083 33 L CA 1.255 56.084 54.840 -0.017 0.000 0.752 33 L CB -0.276 41.752 42.059 -0.052 0.000 0.899 33 L HN 0.463 nan 8.230 nan 0.000 0.433 34 T N -2.767 111.824 114.554 0.061 0.000 2.925 34 T HA 0.291 4.636 4.350 -0.009 0.000 0.285 34 T C -0.257 174.476 174.700 0.055 0.000 1.021 34 T CA -0.944 61.198 62.100 0.069 0.000 1.042 34 T CB 2.315 71.292 68.868 0.182 0.000 1.037 34 T HN -0.038 nan 8.240 nan 0.000 0.481 35 K N 1.274 121.688 120.400 0.024 0.000 2.469 35 K HA 0.298 4.613 4.320 -0.009 0.000 0.274 35 K C -0.015 176.586 176.600 0.001 0.000 0.983 35 K CA -0.013 56.274 56.287 0.000 0.000 0.974 35 K CB 0.092 32.581 32.500 -0.020 0.000 0.913 35 K HN 0.952 nan 8.250 nan 0.000 0.493 36 T N 0.179 114.727 114.554 -0.011 0.000 2.896 36 T HA 0.307 4.652 4.350 -0.009 0.000 0.297 36 T C -0.623 174.061 174.700 -0.027 0.000 1.108 36 T CA -1.059 61.033 62.100 -0.013 0.000 1.004 36 T CB 1.429 70.299 68.868 0.004 0.000 1.159 36 T HN 0.667 nan 8.240 nan 0.000 0.499 37 D N 0.605 120.985 120.400 -0.032 0.000 2.469 37 D HA 0.387 5.022 4.640 -0.009 0.000 0.278 37 D C 1.463 177.750 176.300 -0.021 0.000 1.231 37 D CA -0.529 53.450 54.000 -0.034 0.000 1.075 37 D CB -0.217 40.557 40.800 -0.042 0.000 1.121 37 D HN 0.345 nan 8.370 nan 0.000 0.571 38 S N -0.544 115.144 115.700 -0.020 0.000 2.359 38 S HA -0.182 4.283 4.470 -0.009 0.000 0.224 38 S C 1.350 175.946 174.600 -0.007 0.000 1.035 38 S CA 1.363 59.555 58.200 -0.014 0.000 1.018 38 S CB -0.788 62.404 63.200 -0.013 0.000 0.876 38 S HN 0.670 nan 8.310 nan 0.000 0.448 39 N N 0.973 119.670 118.700 -0.006 0.000 2.421 39 N HA 0.129 4.864 4.740 -0.009 0.000 0.201 39 N C 0.970 176.484 175.510 0.006 0.000 1.198 39 N CA 0.790 53.840 53.050 0.001 0.000 0.838 39 N CB -0.027 38.462 38.487 0.002 0.000 1.011 39 N HN 0.501 nan 8.380 nan 0.000 0.463 40 G N 0.463 109.265 108.800 0.003 0.000 2.148 40 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.254 40 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.254 40 G C -0.478 174.431 174.900 0.016 0.000 0.981 40 G CA -0.201 44.905 45.100 0.010 0.000 0.670 40 G HN 0.556 nan 8.290 nan 0.000 0.528 41 N N 1.924 120.630 118.700 0.009 0.000 2.524 41 N HA 0.456 5.190 4.740 -0.009 0.000 0.283 41 N C -2.300 173.214 175.510 0.006 0.000 1.142 41 N CA -1.420 51.642 53.050 0.020 0.000 0.984 41 N CB 1.605 40.102 38.487 0.016 0.000 1.155 41 N HN 0.135 nan 8.380 nan 0.000 0.467 42 P HA 0.007 nan 4.420 nan 0.000 0.272 42 P C -0.613 176.605 177.300 -0.138 0.000 1.223 42 P CA -0.132 62.998 63.100 0.051 0.000 0.784 42 P CB 1.017 32.833 31.700 0.193 0.000 0.923 43 V N -1.285 118.521 119.914 -0.181 0.000 3.074 43 V HA 0.884 4.999 4.120 -0.009 0.000 0.314 43 V C -0.130 175.783 176.094 -0.301 0.000 1.117 43 V CA -1.360 60.708 62.300 -0.388 0.000 1.014 43 V CB 1.215 32.911 31.823 -0.212 0.000 1.057 43 V HN 0.714 nan 8.190 nan 0.000 0.438 44 A N 0.758 123.371 122.820 -0.346 0.000 2.272 44 A HA 0.670 4.985 4.320 -0.009 0.000 0.275 44 A C 0.773 178.334 177.584 -0.039 0.000 1.096 44 A CA 0.270 52.261 52.037 -0.077 0.000 0.822 44 A CB -0.038 18.944 19.000 -0.031 0.000 1.088 44 A HN 2.186 nan 8.150 nan 0.000 0.495 45 S N -0.715 114.986 115.700 0.001 0.000 3.386 45 S HA -0.099 4.365 4.470 -0.009 0.000 0.403 45 S C -0.073 174.517 174.600 -0.016 0.000 0.893 45 S CA 1.124 59.319 58.200 -0.010 0.000 1.336 45 S CB -1.545 61.644 63.200 -0.018 0.000 0.925 45 S HN 1.654 nan 8.310 nan 0.000 0.589 46 T N 0.979 115.529 114.554 -0.007 0.000 2.993 46 T HA 0.613 4.958 4.350 -0.009 0.000 0.312 46 T C -0.821 173.863 174.700 -0.027 0.000 1.115 46 T CA -0.444 61.648 62.100 -0.014 0.000 1.027 46 T CB 1.424 70.290 68.868 -0.003 0.000 1.116 46 T HN 0.303 nan 8.240 nan 0.000 0.464 47 V N 2.946 122.836 119.914 -0.040 0.000 2.789 47 V HA 0.977 5.092 4.120 -0.009 0.000 0.311 47 V C 0.497 176.556 176.094 -0.058 0.000 1.073 47 V CA -0.502 61.758 62.300 -0.067 0.000 0.921 47 V CB 1.997 33.779 31.823 -0.069 0.000 1.009 47 V HN 1.203 nan 8.190 nan 0.000 0.426 48 G N 3.204 111.959 108.800 -0.076 0.000 2.733 48 G HA2 0.801 4.756 3.960 -0.009 0.000 0.297 48 G HA3 0.801 4.756 3.960 -0.009 0.000 0.297 48 G C -1.518 173.352 174.900 -0.050 0.000 1.422 48 G CA -0.809 44.266 45.100 -0.042 0.000 0.942 48 G HN 0.611 nan 8.290 nan 0.000 0.510 49 R N -0.041 120.453 120.500 -0.009 0.000 2.739 49 R HA 0.692 5.027 4.340 -0.009 0.000 0.271 49 R C -0.977 175.330 176.300 0.011 0.000 1.010 49 R CA -0.947 55.162 56.100 0.015 0.000 0.897 49 R CB 2.466 32.781 30.300 0.026 0.000 1.236 49 R HN 0.754 nan 8.270 nan 0.000 0.466 50 I N -1.315 119.248 120.570 -0.012 0.000 2.769 50 I HA 0.662 4.826 4.170 -0.009 0.000 0.298 50 I C -1.386 174.665 176.117 -0.110 0.000 1.128 50 I CA -1.203 60.002 61.300 -0.158 0.000 1.031 50 I CB 2.298 40.113 38.000 -0.308 0.000 1.235 50 I HN 0.387 nan 8.210 nan 0.000 0.423 51 L N 4.022 125.163 121.223 -0.137 0.000 2.445 51 L HA 0.502 4.837 4.340 -0.009 0.000 0.262 51 L C -1.017 175.866 176.870 0.021 0.000 0.974 51 L CA -0.597 54.199 54.840 -0.075 0.000 0.822 51 L CB 2.545 44.529 42.059 -0.124 0.000 1.339 51 L HN 0.553 nan 8.230 nan 0.000 0.409 52 F N 0.979 120.922 119.950 -0.011 0.000 2.443 52 F HA 0.139 4.661 4.527 -0.008 0.000 0.353 52 F C 1.542 177.260 175.800 -0.137 0.000 1.101 52 F CA 0.272 58.197 58.000 -0.126 0.000 1.226 52 F CB 1.568 40.352 39.000 -0.361 0.000 1.140 52 F HN 0.664 nan 8.300 nan 0.000 0.557 53 S N 4.294 119.579 115.700 -0.691 0.000 2.356 53 S HA -0.027 4.438 4.470 -0.009 0.000 0.223 53 S C 1.095 175.498 174.600 -0.329 0.000 1.032 53 S CA 0.439 58.364 58.200 -0.458 0.000 1.005 53 S CB -0.901 62.026 63.200 -0.456 0.000 0.867 53 S HN 0.844 nan 8.310 nan 0.000 0.449 54 A N 2.344 124.912 122.820 -0.419 0.000 2.520 54 A HA 0.308 4.623 4.320 -0.009 0.000 0.245 54 A C 0.302 177.963 177.584 0.129 0.000 1.072 54 A CA -0.358 51.651 52.037 -0.046 0.000 0.761 54 A CB -0.068 19.018 19.000 0.143 0.000 1.004 54 A HN 0.625 nan 8.150 nan 0.000 0.499 55 Q N 0.941 120.819 119.800 0.131 0.000 2.327 55 Q HA 0.395 4.730 4.340 -0.009 0.000 0.254 55 Q C -0.630 175.606 176.000 0.394 0.000 0.952 55 Q CA -0.322 55.618 55.803 0.228 0.000 0.884 55 Q CB 1.338 30.196 28.738 0.201 0.000 1.224 55 Q HN 0.533 nan 8.270 nan 0.000 0.422 56 V N 1.911 122.007 119.914 0.302 0.000 2.427 56 V HA 0.086 4.201 4.120 -0.009 0.000 0.286 56 V C -0.208 175.934 176.094 0.079 0.000 1.034 56 V CA -0.503 61.935 62.300 0.231 0.000 0.893 56 V CB 1.110 33.028 31.823 0.158 0.000 0.982 56 V HN 0.744 nan 8.190 nan 0.000 0.452 57 H N 4.039 122.909 119.070 -0.333 0.000 3.008 57 H HA 0.164 4.716 4.556 -0.006 0.000 0.268 57 H C 0.808 175.914 175.328 -0.370 0.000 1.323 57 H CA -0.684 54.833 56.048 -0.886 0.000 1.401 57 H CB 0.925 30.002 29.762 -1.142 0.000 1.556 57 H HN 0.629 nan 8.280 nan 0.000 0.502 58 L N 6.795 127.954 121.223 -0.107 0.000 2.056 58 L HA -0.013 4.322 4.340 -0.009 0.000 0.207 58 L C 0.005 176.973 176.870 0.163 0.000 1.078 58 L CA 1.039 55.935 54.840 0.093 0.000 0.749 58 L CB 0.039 42.222 42.059 0.207 0.000 0.901 58 L HN 0.615 nan 8.230 nan 0.000 0.433 59 W N -1.275 119.894 121.300 -0.218 0.000 3.248 59 W HA 0.474 5.131 4.660 -0.005 0.000 0.311 59 W C -1.152 175.171 176.519 -0.327 0.000 1.258 59 W CA -1.015 56.187 57.345 -0.239 0.000 1.191 59 W CB 0.536 29.945 29.460 -0.085 0.000 1.389 59 W HN -0.070 nan 8.180 nan 0.000 0.561 60 E N 2.603 122.699 120.200 -0.172 0.000 2.185 60 E HA 0.157 4.502 4.350 -0.009 0.000 0.261 60 E C 0.753 177.384 176.600 0.053 0.000 0.879 60 E CA -0.330 55.940 56.400 -0.217 0.000 0.756 60 E CB 2.401 31.908 29.700 -0.322 0.000 1.152 60 E HN 0.544 nan 8.360 nan 0.000 0.416 61 K N 2.299 122.727 120.400 0.047 0.000 2.002 61 K HA -0.176 4.139 4.320 -0.009 0.000 0.209 61 K C 1.817 178.502 176.600 0.141 0.000 1.048 61 K CA 2.150 58.560 56.287 0.205 0.000 0.930 61 K CB -0.035 32.560 32.500 0.158 0.000 0.714 61 K HN 0.527 nan 8.250 nan 0.000 0.438 62 S N 0.384 116.141 115.700 0.093 0.000 2.359 62 S HA -0.182 4.283 4.470 -0.009 0.000 0.224 62 S C 2.073 176.736 174.600 0.105 0.000 1.035 62 S CA 1.839 60.094 58.200 0.093 0.000 1.018 62 S CB -0.684 62.565 63.200 0.083 0.000 0.876 62 S HN 0.479 nan 8.310 nan 0.000 0.448 63 S N 0.286 116.041 115.700 0.092 0.000 2.528 63 S HA 0.247 4.712 4.470 -0.009 0.000 0.219 63 S C 0.954 175.637 174.600 0.139 0.000 0.985 63 S CA 0.677 58.956 58.200 0.131 0.000 0.914 63 S CB -0.396 62.828 63.200 0.039 0.000 0.776 63 S HN 1.048 nan 8.310 nan 0.000 0.526 64 S N 0.601 116.365 115.700 0.107 0.000 3.698 64 S HA -0.173 4.292 4.470 -0.009 0.000 0.338 64 S C 0.020 174.654 174.600 0.055 0.000 1.089 64 S CA 0.278 58.550 58.200 0.120 0.000 0.991 64 S CB -1.549 61.732 63.200 0.136 0.000 0.909 64 S HN 0.795 nan 8.310 nan 0.000 0.485 65 R N 0.008 120.479 120.500 -0.048 0.000 2.598 65 R HA 0.746 5.081 4.340 -0.009 0.000 0.279 65 R C -0.474 175.809 176.300 -0.027 0.000 0.984 65 R CA -0.693 55.310 56.100 -0.162 0.000 0.999 65 R CB 1.722 31.758 30.300 -0.441 0.000 1.114 65 R HN 0.162 nan 8.270 nan 0.000 0.493 66 V N 1.306 121.216 119.914 -0.007 0.000 2.735 66 V HA 0.471 4.586 4.120 -0.009 0.000 0.310 66 V C -0.172 175.979 176.094 0.094 0.000 1.061 66 V CA -1.086 61.278 62.300 0.108 0.000 0.913 66 V CB 1.882 33.793 31.823 0.146 0.000 1.005 66 V HN 0.952 nan 8.190 nan 0.000 0.428 67 A N 3.085 126.007 122.820 0.170 0.000 2.425 67 A HA 0.430 4.745 4.320 -0.009 0.000 0.249 67 A C 0.221 177.972 177.584 0.278 0.000 1.084 67 A CA -0.121 52.026 52.037 0.184 0.000 0.781 67 A CB 0.087 19.222 19.000 0.226 0.000 1.019 67 A HN 0.832 nan 8.150 nan 0.000 0.490 68 N N 1.952 120.732 118.700 0.135 0.000 2.444 68 N HA 0.516 5.251 4.740 -0.009 0.000 0.262 68 N C -1.309 174.242 175.510 0.067 0.000 0.974 68 N CA -0.246 52.817 53.050 0.022 0.000 0.933 68 N CB 0.598 39.045 38.487 -0.066 0.000 1.137 68 N HN 0.489 nan 8.380 nan 0.000 0.498 69 F N 1.168 121.158 119.950 0.065 0.000 2.611 69 F HA 0.598 5.120 4.527 -0.008 0.000 0.324 69 F C -0.740 174.980 175.800 -0.133 0.000 1.061 69 F CA -1.050 56.878 58.000 -0.121 0.000 0.954 69 F CB 1.343 40.273 39.000 -0.116 0.000 1.301 69 F HN 0.376 nan 8.300 nan 0.000 0.482 70 Q N 1.722 121.513 119.800 -0.015 0.000 2.268 70 Q HA 0.508 4.843 4.340 -0.009 0.000 0.266 70 Q C -2.008 173.944 176.000 -0.079 0.000 1.006 70 Q CA -0.562 55.229 55.803 -0.020 0.000 0.824 70 Q CB 2.150 30.829 28.738 -0.098 0.000 1.306 70 Q HN 0.980 nan 8.270 nan 0.000 0.424 71 S N 3.348 119.119 115.700 0.119 0.000 2.552 71 S HA 0.388 4.853 4.470 -0.009 0.000 0.314 71 S C -1.441 173.287 174.600 0.214 0.000 1.099 71 S CA -0.413 57.926 58.200 0.232 0.000 1.070 71 S CB 1.523 64.819 63.200 0.159 0.000 0.998 71 S HN 0.681 nan 8.310 nan 0.000 0.474 72 Q N 3.975 123.954 119.800 0.298 0.000 2.333 72 Q HA 0.730 5.065 4.340 -0.009 0.000 0.267 72 Q C -1.420 174.848 176.000 0.448 0.000 1.012 72 Q CA -0.770 55.133 55.803 0.168 0.000 0.824 72 Q CB 1.070 29.859 28.738 0.086 0.000 1.290 72 Q HN 0.720 nan 8.270 nan 0.000 0.449 73 F N -0.431 119.676 119.950 0.261 0.000 2.773 73 F HA 0.718 5.240 4.527 -0.009 0.000 0.314 73 F C -1.558 174.342 175.800 0.167 0.000 1.160 73 F CA -0.928 57.244 58.000 0.287 0.000 0.920 73 F CB 1.050 40.266 39.000 0.360 0.000 1.323 73 F HN 0.398 nan 8.300 nan 0.000 0.457 74 S N 1.004 116.950 115.700 0.411 0.000 2.540 74 S HA 0.895 5.360 4.470 -0.009 0.000 0.275 74 S C -1.406 173.362 174.600 0.279 0.000 1.123 74 S CA -0.624 57.692 58.200 0.194 0.000 0.907 74 S CB 1.947 65.188 63.200 0.067 0.000 1.081 74 S HN 1.536 nan 8.310 nan 0.000 0.476 75 F N -0.430 119.578 119.950 0.097 0.000 2.664 75 F HA 0.934 5.456 4.527 -0.009 0.000 0.317 75 F C -0.669 175.184 175.800 0.089 0.000 1.108 75 F CA -0.743 57.296 58.000 0.065 0.000 0.957 75 F CB 1.327 40.339 39.000 0.019 0.000 1.365 75 F HN 0.836 nan 8.300 nan 0.000 0.475 76 S N 1.241 117.082 115.700 0.236 0.000 2.569 76 S HA 0.866 5.330 4.470 -0.009 0.000 0.280 76 S C -1.574 173.188 174.600 0.271 0.000 1.111 76 S CA -0.863 57.433 58.200 0.160 0.000 0.887 76 S CB 1.840 65.101 63.200 0.102 0.000 1.095 76 S HN 0.857 nan 8.310 nan 0.000 0.476 77 L N 1.109 122.467 121.223 0.224 0.000 2.365 77 L HA 0.890 5.225 4.340 -0.009 0.000 0.273 77 L C -0.046 176.868 176.870 0.073 0.000 1.000 77 L CA -0.744 54.183 54.840 0.145 0.000 0.819 77 L CB 1.861 44.049 42.059 0.214 0.000 1.284 77 L HN 0.990 nan 8.230 nan 0.000 0.418 78 K N 1.132 121.548 120.400 0.026 0.000 2.468 78 K HA 0.823 5.138 4.320 -0.009 0.000 0.252 78 K C -1.037 175.577 176.600 0.022 0.000 0.932 78 K CA -0.614 55.690 56.287 0.028 0.000 0.794 78 K CB 2.207 34.730 32.500 0.037 0.000 1.241 78 K HN 0.551 nan 8.250 nan 0.000 0.428 79 S N 1.993 117.706 115.700 0.022 0.000 2.535 79 S HA 0.623 5.088 4.470 -0.009 0.000 0.272 79 S C -2.303 172.310 174.600 0.021 0.000 1.149 79 S CA -0.691 57.527 58.200 0.029 0.000 0.888 79 S CB 1.946 65.135 63.200 -0.018 0.000 1.110 79 S HN 0.403 nan 8.310 nan 0.000 0.463 80 P HA 0.120 nan 4.420 nan 0.000 0.221 80 P C -0.016 177.284 177.300 0.000 0.000 1.150 80 P CA 0.709 63.833 63.100 0.040 0.000 0.800 80 P CB 0.094 31.848 31.700 0.090 0.000 0.787 81 L N -1.718 119.474 121.223 -0.052 0.000 2.469 81 L HA 0.190 4.524 4.340 -0.009 0.000 0.253 81 L C 1.251 178.086 176.870 -0.059 0.000 1.143 81 L CA -0.085 54.702 54.840 -0.089 0.000 0.804 81 L CB 0.401 42.332 42.059 -0.214 0.000 1.214 81 L HN -0.279 nan 8.230 nan 0.000 0.476 82 S N -1.146 114.526 115.700 -0.047 0.000 2.578 82 S HA 0.171 4.636 4.470 -0.009 0.000 0.231 82 S C 0.403 174.997 174.600 -0.010 0.000 0.994 82 S CA -0.247 57.939 58.200 -0.023 0.000 0.956 82 S CB -0.161 63.030 63.200 -0.015 0.000 0.870 82 S HN 0.594 nan 8.310 nan 0.000 0.494 83 N N 1.959 120.645 118.700 -0.024 0.000 2.610 83 N HA 0.220 4.955 4.740 -0.009 0.000 0.309 83 N C 0.328 175.855 175.510 0.027 0.000 1.536 83 N CA -0.493 52.575 53.050 0.030 0.000 0.954 83 N CB 0.955 39.469 38.487 0.046 0.000 1.310 83 N HN 0.245 nan 8.380 nan 0.000 0.502 84 G N 0.663 109.467 108.800 0.007 0.000 2.391 84 G HA2 0.401 4.355 3.960 -0.009 0.000 0.234 84 G HA3 0.401 4.355 3.960 -0.009 0.000 0.234 84 G C -0.248 174.712 174.900 0.100 0.000 1.284 84 G CA -0.061 45.038 45.100 -0.003 0.000 0.873 84 G HN 0.311 nan 8.290 nan 0.000 0.549 85 A N 1.601 124.457 122.820 0.060 0.000 2.566 85 A HA 0.706 5.020 4.320 -0.009 0.000 0.292 85 A C 0.248 177.973 177.584 0.236 0.000 1.112 85 A CA -0.583 51.526 52.037 0.120 0.000 0.707 85 A CB 1.467 20.341 19.000 -0.210 0.000 1.302 85 A HN 0.516 nan 8.150 nan 0.000 0.409 86 D N -0.371 120.201 120.400 0.287 0.000 2.423 86 D HA 0.396 5.030 4.640 -0.009 0.000 0.208 86 D C 0.700 177.188 176.300 0.313 0.000 1.068 86 D CA 1.539 55.679 54.000 0.233 0.000 0.860 86 D CB 1.226 42.102 40.800 0.126 0.000 0.992 86 D HN 1.201 nan 8.370 nan 0.000 0.504 87 G N 1.001 110.040 108.800 0.398 0.000 2.351 87 G HA2 0.106 4.061 3.960 -0.009 0.000 0.353 87 G HA3 0.106 4.061 3.960 -0.009 0.000 0.353 87 G C -1.817 173.146 174.900 0.104 0.000 1.358 87 G CA -0.775 44.525 45.100 0.333 0.000 0.995 87 G HN 0.092 nan 8.290 nan 0.000 0.611 88 I N 0.026 120.653 120.570 0.095 0.000 2.740 88 I HA 0.867 5.032 4.170 -0.009 0.000 0.303 88 I C -0.138 175.989 176.117 0.017 0.000 1.044 88 I CA -0.944 60.307 61.300 -0.082 0.000 1.064 88 I CB 1.957 39.768 38.000 -0.316 0.000 1.249 88 I HN 1.602 nan 8.210 nan 0.000 0.433 89 A N 5.520 128.349 122.820 0.014 0.000 2.520 89 A HA 0.593 4.908 4.320 -0.009 0.000 0.298 89 A C -1.732 175.888 177.584 0.060 0.000 1.051 89 A CA -0.418 51.677 52.037 0.097 0.000 0.690 89 A CB 1.220 20.221 19.000 0.002 0.000 1.281 89 A HN 0.624 nan 8.150 nan 0.000 0.402 90 F N 3.529 123.419 119.950 -0.099 0.000 2.408 90 F HA 0.755 5.276 4.527 -0.010 0.000 0.344 90 F C -0.830 174.900 175.800 -0.118 0.000 1.112 90 F CA -1.410 56.290 58.000 -0.501 0.000 1.096 90 F CB 0.636 39.379 39.000 -0.427 0.000 1.129 90 F HN 0.578 nan 8.300 nan 0.000 0.486 91 F N 5.246 124.473 119.950 -1.206 0.000 2.629 91 F HA 0.834 5.357 4.527 -0.007 0.000 0.316 91 F C -1.924 173.324 175.800 -0.921 0.000 1.081 91 F CA -2.238 55.240 58.000 -0.870 0.000 0.954 91 F CB 1.038 39.739 39.000 -0.498 0.000 1.337 91 F HN 0.271 nan 8.300 nan 0.000 0.474 92 I N 1.908 122.136 120.570 -0.571 0.000 2.499 92 I HA 0.821 4.986 4.170 -0.009 0.000 0.288 92 I C -0.533 175.447 176.117 -0.229 0.000 1.048 92 I CA -0.875 60.124 61.300 -0.503 0.000 1.062 92 I CB 1.616 39.401 38.000 -0.358 0.000 1.238 92 I HN 1.074 nan 8.210 nan 0.000 0.426 93 A N 6.466 129.160 122.820 -0.210 0.000 2.581 93 A HA 0.854 5.169 4.320 -0.009 0.000 0.290 93 A C -3.011 174.540 177.584 -0.054 0.000 1.119 93 A CA -1.558 50.440 52.037 -0.066 0.000 0.670 93 A CB 1.375 20.404 19.000 0.049 0.000 1.280 93 A HN 0.383 nan 8.150 nan 0.000 0.425 94 P HA 0.151 nan 4.420 nan 0.000 0.266 94 P C -1.988 175.301 177.300 -0.019 0.000 1.193 94 P CA -0.460 62.639 63.100 -0.001 0.000 0.770 94 P CB 0.231 31.933 31.700 0.002 0.000 0.836 95 P HA -0.197 nan 4.420 nan 0.000 0.217 95 P C 0.513 177.788 177.300 -0.042 0.000 1.148 95 P CA 1.573 64.655 63.100 -0.030 0.000 0.828 95 P CB -0.208 31.478 31.700 -0.023 0.000 0.783 96 D N -2.730 117.649 120.400 -0.035 0.000 2.358 96 D HA 0.004 4.639 4.640 -0.009 0.000 0.224 96 D C 0.272 176.555 176.300 -0.029 0.000 1.123 96 D CA -0.043 53.935 54.000 -0.036 0.000 0.833 96 D CB -1.292 39.486 40.800 -0.036 0.000 0.946 96 D HN -0.039 nan 8.370 nan 0.000 0.505 97 T N 0.571 115.112 114.554 -0.021 0.000 2.946 97 T HA 0.309 4.654 4.350 -0.009 0.000 0.311 97 T C 0.156 174.848 174.700 -0.013 0.000 1.063 97 T CA 0.383 62.477 62.100 -0.011 0.000 1.139 97 T CB 0.335 69.225 68.868 0.038 0.000 0.994 97 T HN 0.434 nan 8.240 nan 0.000 0.547 98 T N 2.225 116.758 114.554 -0.035 0.000 2.883 98 T HA 0.565 4.910 4.350 -0.009 0.000 0.296 98 T C -0.027 174.630 174.700 -0.072 0.000 1.117 98 T CA -1.015 61.061 62.100 -0.041 0.000 1.006 98 T CB 0.730 69.575 68.868 -0.037 0.000 1.191 98 T HN 0.572 nan 8.240 nan 0.000 0.508 99 I N 2.698 123.225 120.570 -0.072 0.000 2.664 99 I HA 0.192 4.357 4.170 -0.009 0.000 0.284 99 I C -2.004 174.062 176.117 -0.084 0.000 1.154 99 I CA -1.460 59.781 61.300 -0.098 0.000 1.402 99 I CB 0.061 38.014 38.000 -0.078 0.000 1.395 99 I HN 0.476 nan 8.210 nan 0.000 0.545 100 P HA 0.103 nan 4.420 nan 0.000 0.272 100 P C -0.590 176.679 177.300 -0.051 0.000 1.223 100 P CA -0.318 62.737 63.100 -0.073 0.000 0.784 100 P CB 0.551 32.200 31.700 -0.086 0.000 0.923 101 S N 1.231 116.910 115.700 -0.035 0.000 2.537 101 S HA 0.348 4.813 4.470 -0.009 0.000 0.286 101 S C 1.281 175.871 174.600 -0.016 0.000 1.299 101 S CA 0.776 58.962 58.200 -0.024 0.000 1.067 101 S CB -0.456 62.734 63.200 -0.017 0.000 0.864 101 S HN 0.923 nan 8.310 nan 0.000 0.494 102 G N 2.355 111.147 108.800 -0.012 0.000 2.273 102 G HA2 -0.285 3.670 3.960 -0.009 0.000 0.280 102 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.280 102 G C 0.493 175.395 174.900 0.003 0.000 1.047 102 G CA 0.354 45.453 45.100 -0.001 0.000 0.869 102 G HN 1.062 nan 8.290 nan 0.000 0.502 103 S N -1.002 114.689 115.700 -0.014 0.000 2.614 103 S HA 0.560 5.025 4.470 -0.009 0.000 0.230 103 S C 1.412 176.004 174.600 -0.014 0.000 0.952 103 S CA 0.604 58.795 58.200 -0.015 0.000 0.949 103 S CB 0.782 63.949 63.200 -0.056 0.000 0.786 103 S HN 1.425 nan 8.310 nan 0.000 0.478 104 G N 0.671 109.468 108.800 -0.006 0.000 2.570 104 G HA2 0.499 4.454 3.960 -0.009 0.000 0.276 104 G HA3 0.499 4.454 3.960 -0.009 0.000 0.276 104 G C 0.891 175.805 174.900 0.023 0.000 1.346 104 G CA -0.087 45.009 45.100 -0.007 0.000 1.034 104 G HN 1.141 nan 8.290 nan 0.000 0.512 105 G N -0.553 108.256 108.800 0.014 0.000 2.611 105 G HA2 -0.003 3.952 3.960 -0.009 0.000 0.301 105 G HA3 -0.003 3.952 3.960 -0.009 0.000 0.301 105 G C 1.528 176.485 174.900 0.095 0.000 1.233 105 G CA 1.008 46.126 45.100 0.030 0.000 0.993 105 G HN 1.834 nan 8.290 nan 0.000 0.553 106 G N -0.279 108.637 108.800 0.192 0.000 2.535 106 G HA2 0.190 4.145 3.960 -0.009 0.000 0.218 106 G HA3 0.190 4.145 3.960 -0.009 0.000 0.218 106 G C 1.614 176.716 174.900 0.338 0.000 1.122 106 G CA 1.139 46.453 45.100 0.358 0.000 0.769 106 G HN 0.690 nan 8.290 nan 0.000 0.549 107 L N -0.189 121.146 121.223 0.187 0.000 2.591 107 L HA 0.290 4.625 4.340 -0.009 0.000 0.228 107 L C 1.123 178.029 176.870 0.061 0.000 1.133 107 L CA -0.143 54.738 54.840 0.068 0.000 0.880 107 L CB -0.149 41.935 42.059 0.042 0.000 1.033 107 L HN 0.139 nan 8.230 nan 0.000 0.450 108 L N 0.337 121.583 121.223 0.038 0.000 4.137 108 L HA -0.322 4.013 4.340 -0.009 0.000 0.421 108 L C 1.223 178.010 176.870 -0.137 0.000 1.162 108 L CA 0.432 55.247 54.840 -0.043 0.000 0.978 108 L CB -2.446 39.598 42.059 -0.025 0.000 1.957 108 L HN 0.572 nan 8.230 nan 0.000 0.978 109 G N -1.015 107.714 108.800 -0.119 0.000 2.155 109 G HA2 -0.331 3.624 3.960 -0.009 0.000 0.257 109 G HA3 -0.331 3.624 3.960 -0.009 0.000 0.257 109 G C 0.640 175.358 174.900 -0.304 0.000 0.983 109 G CA 0.585 45.576 45.100 -0.182 0.000 0.676 109 G HN 0.439 nan 8.290 nan 0.000 0.528 110 L N -2.241 118.796 121.223 -0.310 0.000 2.500 110 L HA 0.477 4.812 4.340 -0.009 0.000 0.219 110 L C 0.758 177.213 176.870 -0.692 0.000 1.057 110 L CA 0.242 54.725 54.840 -0.595 0.000 0.854 110 L CB 0.166 41.813 42.059 -0.687 0.000 1.078 110 L HN 0.147 nan 8.230 nan 0.000 0.480 111 F N -0.357 119.463 119.950 -0.218 0.000 2.579 111 F HA 0.663 5.185 4.527 -0.007 0.000 0.324 111 F C 0.396 176.109 175.800 -0.145 0.000 1.058 111 F CA -1.211 56.678 58.000 -0.185 0.000 0.944 111 F CB 1.101 39.966 39.000 -0.224 0.000 1.245 111 F HN -0.295 nan 8.300 nan 0.000 0.477 112 A N 2.014 124.883 122.820 0.081 0.000 2.316 112 A HA 0.561 4.876 4.320 -0.009 0.000 0.284 112 A C -2.024 175.575 177.584 0.025 0.000 1.115 112 A CA -1.445 50.608 52.037 0.026 0.000 0.812 112 A CB 0.488 19.492 19.000 0.007 0.000 1.064 112 A HN 0.590 nan 8.150 nan 0.000 0.489 113 P HA -0.155 nan 4.420 nan 0.000 0.215 113 P C 1.660 178.964 177.300 0.007 0.000 1.157 113 P CA 2.116 65.225 63.100 0.016 0.000 0.874 113 P CB 0.156 31.876 31.700 0.034 0.000 0.790 114 G N -1.405 107.401 108.800 0.010 0.000 2.470 114 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.220 114 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.220 114 G C 1.066 175.966 174.900 0.000 0.000 1.121 114 G CA 1.607 46.712 45.100 0.008 0.000 0.766 114 G HN 0.422 nan 8.290 nan 0.000 0.553 115 T N -3.537 111.017 114.554 -0.000 0.000 3.170 115 T HA 0.592 4.937 4.350 -0.009 0.000 0.288 115 T C 2.067 176.755 174.700 -0.020 0.000 0.992 115 T CA 0.887 62.987 62.100 -0.000 0.000 0.909 115 T CB 0.731 69.612 68.868 0.022 0.000 1.133 115 T HN 0.223 nan 8.240 nan 0.000 0.530 116 A N 2.217 124.988 122.820 -0.082 0.000 1.997 116 A HA -0.161 4.154 4.320 -0.009 0.000 0.221 116 A C 2.026 179.338 177.584 -0.453 0.000 1.172 116 A CA 1.452 53.318 52.037 -0.285 0.000 0.645 116 A CB -0.509 18.240 19.000 -0.419 0.000 0.813 116 A HN 0.657 nan 8.150 nan 0.000 0.454 117 Q N -1.054 118.587 119.800 -0.265 0.000 2.157 117 Q HA 0.131 4.466 4.340 -0.009 0.000 0.229 117 Q C -0.392 175.540 176.000 -0.114 0.000 0.827 117 Q CA -0.353 55.312 55.803 -0.230 0.000 1.055 117 Q CB 0.288 28.930 28.738 -0.160 0.000 1.157 117 Q HN 0.495 nan 8.270 nan 0.000 0.482 118 N N 1.475 120.132 118.700 -0.072 0.000 2.589 118 N HA 0.015 4.749 4.740 -0.009 0.000 0.232 118 N C 0.917 176.425 175.510 -0.003 0.000 1.015 118 N CA 0.212 53.247 53.050 -0.025 0.000 0.931 118 N CB 1.232 39.715 38.487 -0.007 0.000 1.150 118 N HN 0.174 nan 8.380 nan 0.000 0.512 119 T N -0.318 114.232 114.554 -0.007 0.000 2.720 119 T HA -0.199 4.146 4.350 -0.009 0.000 0.268 119 T C 1.642 176.358 174.700 0.027 0.000 1.037 119 T CA 1.757 63.865 62.100 0.013 0.000 1.144 119 T CB -0.395 68.478 68.868 0.007 0.000 0.864 119 T HN 0.416 nan 8.240 nan 0.000 0.444 120 S N 1.048 116.760 115.700 0.020 0.000 2.607 120 S HA 0.495 4.960 4.470 -0.009 0.000 0.224 120 S C 1.683 176.297 174.600 0.024 0.000 0.969 120 S CA 0.084 58.297 58.200 0.023 0.000 0.927 120 S CB -0.316 62.896 63.200 0.019 0.000 0.772 120 S HN 0.763 nan 8.310 nan 0.000 0.533 121 A N 0.932 123.768 122.820 0.027 0.000 2.470 121 A HA 0.431 4.746 4.320 -0.009 0.000 0.251 121 A C 0.366 177.969 177.584 0.031 0.000 1.245 121 A CA -0.606 51.446 52.037 0.025 0.000 0.932 121 A CB 0.171 19.184 19.000 0.022 0.000 1.037 121 A HN 0.434 nan 8.150 nan 0.000 0.522 122 N N -0.329 118.396 118.700 0.042 0.000 2.455 122 N HA 0.433 5.168 4.740 -0.009 0.000 0.278 122 N C -1.305 174.217 175.510 0.020 0.000 1.291 122 N CA -0.359 52.711 53.050 0.032 0.000 0.780 122 N CB 1.324 39.873 38.487 0.103 0.000 1.520 122 N HN 0.205 nan 8.380 nan 0.000 0.486 123 Q N 1.120 120.911 119.800 -0.014 0.000 3.021 123 Q HA 0.476 4.811 4.340 -0.009 0.000 0.234 123 Q C -1.710 174.268 176.000 -0.036 0.000 0.930 123 Q CA -0.334 55.467 55.803 -0.002 0.000 0.714 123 Q CB 2.007 30.752 28.738 0.012 0.000 1.325 123 Q HN 0.330 nan 8.270 nan 0.000 0.473 124 V N 2.795 122.689 119.914 -0.034 0.000 2.950 124 V HA 0.554 4.669 4.120 -0.009 0.000 0.295 124 V C -1.950 174.136 176.094 -0.013 0.000 1.297 124 V CA -0.461 61.803 62.300 -0.060 0.000 0.962 124 V CB 2.121 33.815 31.823 -0.214 0.000 1.081 124 V HN 0.600 nan 8.190 nan 0.000 0.432 125 I N 5.756 126.316 120.570 -0.016 0.000 2.436 125 I HA 0.877 5.042 4.170 -0.009 0.000 0.289 125 I C 0.030 176.147 176.117 -0.001 0.000 1.010 125 I CA -0.463 60.843 61.300 0.010 0.000 1.098 125 I CB 1.854 39.864 38.000 0.017 0.000 1.266 125 I HN 0.884 nan 8.210 nan 0.000 0.434 126 A N 5.643 128.486 122.820 0.037 0.000 2.539 126 A HA 0.824 5.139 4.320 -0.009 0.000 0.296 126 A C -1.345 176.291 177.584 0.086 0.000 1.073 126 A CA -0.523 51.538 52.037 0.041 0.000 0.700 126 A CB 2.039 21.048 19.000 0.015 0.000 1.296 126 A HN 0.359 nan 8.150 nan 0.000 0.405 127 V N 2.603 122.610 119.914 0.156 0.000 2.334 127 V HA 0.379 4.494 4.120 -0.009 0.000 0.281 127 V C -0.078 176.033 176.094 0.028 0.000 1.016 127 V CA -0.325 62.046 62.300 0.118 0.000 0.832 127 V CB 0.936 32.952 31.823 0.322 0.000 0.999 127 V HN 0.993 nan 8.190 nan 0.000 0.439 128 E N 4.221 124.330 120.200 -0.151 0.000 2.214 128 E HA 0.648 4.993 4.350 -0.009 0.000 0.274 128 E C -1.556 174.743 176.600 -0.502 0.000 0.977 128 E CA -0.721 55.594 56.400 -0.142 0.000 0.827 128 E CB 1.696 31.369 29.700 -0.044 0.000 1.130 128 E HN 0.398 nan 8.360 nan 0.000 0.394 129 F N 1.695 121.546 119.950 -0.164 0.000 2.443 129 F HA 0.230 4.752 4.527 -0.009 0.000 0.369 129 F C -0.328 175.437 175.800 -0.059 0.000 1.090 129 F CA -0.953 56.840 58.000 -0.344 0.000 1.129 129 F CB 1.183 39.905 39.000 -0.464 0.000 1.367 129 F HN 0.444 nan 8.300 nan 0.000 0.465 130 D N 1.595 121.989 120.400 -0.011 0.000 2.274 130 D HA 0.170 4.805 4.640 -0.009 0.000 0.239 130 D C 0.975 177.435 176.300 0.267 0.000 1.104 130 D CA 0.075 54.100 54.000 0.042 0.000 0.840 130 D CB 1.557 42.156 40.800 -0.335 0.000 1.100 130 D HN 0.567 nan 8.370 nan 0.000 0.477 131 T N 0.735 115.546 114.554 0.428 0.000 3.023 131 T HA 0.201 4.546 4.350 -0.009 0.000 0.253 131 T C 0.375 175.360 174.700 0.476 0.000 1.038 131 T CA -0.362 62.014 62.100 0.460 0.000 0.962 131 T CB -0.062 69.046 68.868 0.400 0.000 1.018 131 T HN 0.195 nan 8.240 nan 0.000 0.521 132 F N 2.991 123.107 119.950 0.275 0.000 2.507 132 F HA 0.539 5.061 4.527 -0.009 0.000 0.325 132 F C -0.744 175.159 175.800 0.171 0.000 1.116 132 F CA -1.918 56.137 58.000 0.092 0.000 0.930 132 F CB 1.636 40.657 39.000 0.035 0.000 1.146 132 F HN 0.196 nan 8.300 nan 0.000 0.447 133 Y N 3.150 123.152 120.300 -0.496 0.000 2.768 133 Y HA 0.646 5.191 4.550 -0.009 0.000 0.249 133 Y C 0.175 175.796 175.900 -0.466 0.000 1.146 133 Y CA -1.030 56.876 58.100 -0.324 0.000 1.171 133 Y CB -1.038 37.328 38.460 -0.157 0.000 1.249 133 Y HN 0.575 nan 8.280 nan 0.000 0.567 134 A N 1.938 124.188 122.820 -0.949 0.000 2.573 134 A HA 0.015 4.330 4.320 -0.009 0.000 0.250 134 A C 1.118 178.529 177.584 -0.288 0.000 1.049 134 A CA 0.053 51.759 52.037 -0.552 0.000 0.767 134 A CB 0.410 19.167 19.000 -0.404 0.000 0.965 134 A HN 0.529 nan 8.150 nan 0.000 0.514 135 Q N 1.587 121.262 119.800 -0.210 0.000 2.500 135 Q HA -0.142 4.193 4.340 -0.009 0.000 0.213 135 Q C 1.156 177.054 176.000 -0.170 0.000 0.974 135 Q CA 1.487 57.178 55.803 -0.186 0.000 0.918 135 Q CB -0.058 28.604 28.738 -0.126 0.000 0.980 135 Q HN 1.004 nan 8.270 nan 0.000 0.505 136 D N -0.823 119.496 120.400 -0.135 0.000 2.201 136 D HA -0.076 4.559 4.640 -0.009 0.000 0.209 136 D C 1.616 177.851 176.300 -0.109 0.000 0.961 136 D CA 1.354 55.297 54.000 -0.095 0.000 0.861 136 D CB -0.106 40.663 40.800 -0.051 0.000 0.997 136 D HN 0.177 nan 8.370 nan 0.000 0.486 137 S N -0.553 115.081 115.700 -0.110 0.000 2.497 137 S HA 0.088 4.553 4.470 -0.009 0.000 0.221 137 S C 0.977 175.355 174.600 -0.369 0.000 1.037 137 S CA -0.375 57.758 58.200 -0.111 0.000 0.920 137 S CB -0.320 62.897 63.200 0.028 0.000 0.800 137 S HN 0.153 nan 8.310 nan 0.000 0.505 138 N N 2.531 120.917 118.700 -0.523 0.000 2.908 138 N HA 0.134 4.869 4.740 -0.009 0.000 0.316 138 N C 0.515 175.317 175.510 -1.180 0.000 1.619 138 N CA 0.479 52.815 53.050 -1.191 0.000 1.045 138 N CB 0.928 39.083 38.487 -0.553 0.000 1.357 138 N HN 0.565 nan 8.380 nan 0.000 0.501 139 T N -2.121 111.884 114.554 -0.916 0.000 2.946 139 T HA -0.155 4.190 4.350 -0.009 0.000 0.271 139 T C 1.443 175.951 174.700 -0.320 0.000 1.104 139 T CA 0.783 62.615 62.100 -0.446 0.000 1.114 139 T CB -0.450 68.294 68.868 -0.207 0.000 0.867 139 T HN 0.632 nan 8.240 nan 0.000 0.513 140 W N 0.858 122.133 121.300 -0.041 0.000 3.003 140 W HA 0.480 5.135 4.660 -0.008 0.000 0.257 140 W C -0.422 176.041 176.519 -0.093 0.000 1.308 140 W CA -1.046 56.257 57.345 -0.069 0.000 1.529 140 W CB -0.259 29.151 29.460 -0.083 0.000 1.115 140 W HN -0.076 nan 8.180 nan 0.000 0.659 141 D N 3.219 123.475 120.400 -0.240 0.000 2.304 141 D HA 0.165 4.800 4.640 -0.009 0.000 0.247 141 D C -1.804 174.307 176.300 -0.314 0.000 1.089 141 D CA -1.704 52.201 54.000 -0.159 0.000 0.910 141 D CB 0.917 41.685 40.800 -0.052 0.000 1.199 141 D HN -0.119 nan 8.370 nan 0.000 0.426 142 P HA 0.062 nan 4.420 nan 0.000 0.272 142 P C -0.178 176.662 177.300 -0.767 0.000 1.240 142 P CA -0.409 62.267 63.100 -0.706 0.000 0.791 142 P CB 0.710 31.790 31.700 -1.034 0.000 0.978 143 N N 0.701 119.004 118.700 -0.661 0.000 3.091 143 N HA 0.137 4.872 4.740 -0.009 0.000 0.301 143 N C -1.111 174.061 175.510 -0.563 0.000 1.325 143 N CA -0.187 52.638 53.050 -0.374 0.000 1.143 143 N CB -1.136 37.296 38.487 -0.092 0.000 1.450 143 N HN 0.310 nan 8.380 nan 0.000 0.542 144 Y N -3.775 116.005 120.300 -0.867 0.000 2.732 144 Y HA 0.473 5.018 4.550 -0.009 0.000 0.342 144 Y C -3.227 172.267 175.900 -0.677 0.000 1.203 144 Y CA -2.703 54.767 58.100 -1.050 0.000 1.092 144 Y CB -0.029 38.209 38.460 -0.371 0.000 1.345 144 Y HN -0.077 nan 8.280 nan 0.000 0.458 145 P HA 0.202 nan 4.420 nan 0.000 0.267 145 P C -0.834 176.798 177.300 0.554 0.000 1.200 145 P CA 0.846 64.117 63.100 0.284 0.000 0.772 145 P CB 0.264 32.079 31.700 0.193 0.000 0.855 146 H N 0.537 119.877 119.070 0.450 0.000 2.981 146 H HA 0.506 5.056 4.556 -0.009 0.000 0.327 146 H C -1.393 174.046 175.328 0.186 0.000 1.342 146 H CA -0.936 55.336 56.048 0.373 0.000 1.123 146 H CB 0.461 30.363 29.762 0.233 0.000 1.851 146 H HN 0.168 nan 8.280 nan 0.000 0.531 147 I N 0.885 121.474 120.570 0.033 0.000 2.404 147 I HA 0.580 4.745 4.170 -0.009 0.000 0.293 147 I C 0.335 176.379 176.117 -0.122 0.000 0.992 147 I CA -0.491 60.584 61.300 -0.375 0.000 1.149 147 I CB 1.958 39.651 38.000 -0.511 0.000 1.315 147 I HN 0.793 nan 8.210 nan 0.000 0.446 148 G N 6.171 114.866 108.800 -0.174 0.000 2.619 148 G HA2 0.728 4.683 3.960 -0.009 0.000 0.296 148 G HA3 0.728 4.683 3.960 -0.009 0.000 0.296 148 G C -1.187 173.668 174.900 -0.075 0.000 1.334 148 G CA -0.538 44.545 45.100 -0.027 0.000 0.934 148 G HN 0.442 nan 8.290 nan 0.000 0.476 149 I N 1.542 122.081 120.570 -0.051 0.000 2.339 149 I HA 0.254 4.419 4.170 -0.009 0.000 0.290 149 I C -0.989 175.074 176.117 -0.089 0.000 0.994 149 I CA -0.713 60.557 61.300 -0.050 0.000 1.191 149 I CB 1.742 39.713 38.000 -0.048 0.000 1.343 149 I HN 0.213 nan 8.210 nan 0.000 0.458 150 D N 6.588 126.967 120.400 -0.035 0.000 2.256 150 D HA 0.376 5.010 4.640 -0.009 0.000 0.240 150 D C -0.567 175.736 176.300 0.004 0.000 1.062 150 D CA -0.160 53.827 54.000 -0.022 0.000 0.832 150 D CB 2.562 43.401 40.800 0.064 0.000 1.135 150 D HN 0.037 nan 8.370 nan 0.000 0.484 151 V N 3.999 123.892 119.914 -0.034 0.000 2.325 151 V HA 0.193 4.308 4.120 -0.009 0.000 0.280 151 V C 0.250 176.368 176.094 0.041 0.000 1.016 151 V CA -0.835 61.466 62.300 0.003 0.000 0.818 151 V CB 0.732 32.534 31.823 -0.035 0.000 1.019 151 V HN 0.539 nan 8.190 nan 0.000 0.434 152 N N 1.670 120.442 118.700 0.119 0.000 2.732 152 N HA -0.185 4.549 4.740 -0.009 0.000 0.250 152 N C 0.101 175.729 175.510 0.198 0.000 1.097 152 N CA 1.668 54.822 53.050 0.173 0.000 0.812 152 N CB -0.651 37.885 38.487 0.081 0.000 1.148 152 N HN 0.787 nan 8.380 nan 0.000 0.572 153 S N -1.002 114.731 115.700 0.054 0.000 2.537 153 S HA 0.507 4.972 4.470 -0.009 0.000 0.271 153 S C 0.464 174.543 174.600 -0.868 0.000 1.148 153 S CA -0.708 57.234 58.200 -0.429 0.000 0.868 153 S CB 1.179 64.220 63.200 -0.264 0.000 1.115 153 S HN 0.023 nan 8.310 nan 0.000 0.461 154 I N 2.984 122.691 120.570 -1.438 0.000 2.830 154 I HA 0.229 4.393 4.170 -0.009 0.000 0.263 154 I C 1.136 176.818 176.117 -0.724 0.000 1.230 154 I CA 0.852 61.392 61.300 -1.267 0.000 1.480 154 I CB -0.289 36.755 38.000 -1.593 0.000 1.095 154 I HN 0.618 nan 8.210 nan 0.000 0.455 155 R N 0.831 121.028 120.500 -0.504 0.000 2.235 155 R HA 0.273 4.608 4.340 -0.009 0.000 0.338 155 R C -0.096 176.121 176.300 -0.138 0.000 1.087 155 R CA -0.175 55.817 56.100 -0.180 0.000 0.948 155 R CB 0.271 30.524 30.300 -0.079 0.000 1.099 155 R HN 0.189 nan 8.270 nan 0.000 0.483 156 S N 2.509 118.163 115.700 -0.077 0.000 2.573 156 S HA -0.083 4.382 4.470 -0.009 0.000 0.297 156 S C 1.628 176.160 174.600 -0.113 0.000 1.280 156 S CA -0.151 58.000 58.200 -0.082 0.000 1.061 156 S CB 1.148 64.340 63.200 -0.013 0.000 0.812 156 S HN 0.623 nan 8.310 nan 0.000 0.500 157 V N -0.917 118.872 119.914 -0.208 0.000 3.217 157 V HA 0.317 4.432 4.120 -0.009 0.000 0.264 157 V C 0.405 176.387 176.094 -0.186 0.000 1.135 157 V CA 0.985 63.127 62.300 -0.263 0.000 1.142 157 V CB -0.746 30.709 31.823 -0.614 0.000 0.754 157 V HN 0.638 nan 8.190 nan 0.000 0.484 158 K N 0.620 120.936 120.400 -0.140 0.000 2.569 158 K HA 0.610 4.924 4.320 -0.009 0.000 0.259 158 K C -0.638 175.973 176.600 0.019 0.000 0.932 158 K CA 0.463 56.742 56.287 -0.012 0.000 0.833 158 K CB 2.064 34.594 32.500 0.050 0.000 1.340 158 K HN 0.523 nan 8.250 nan 0.000 0.429 159 T N -1.125 113.469 114.554 0.066 0.000 2.841 159 T HA 0.787 5.132 4.350 -0.009 0.000 0.296 159 T C -1.457 173.336 174.700 0.155 0.000 1.166 159 T CA -0.840 61.327 62.100 0.111 0.000 1.007 159 T CB 1.582 70.520 68.868 0.116 0.000 1.253 159 T HN 0.443 nan 8.240 nan 0.000 0.511 160 V N 0.616 120.656 119.914 0.209 0.000 2.808 160 V HA 0.612 4.727 4.120 -0.009 0.000 0.308 160 V C -0.463 175.827 176.094 0.326 0.000 1.099 160 V CA -1.058 61.380 62.300 0.229 0.000 0.920 160 V CB 1.907 33.851 31.823 0.201 0.000 1.014 160 V HN 1.225 nan 8.190 nan 0.000 0.425 161 K N 4.442 124.997 120.400 0.258 0.000 2.489 161 K HA 0.107 4.422 4.320 -0.009 0.000 0.278 161 K C -1.230 175.601 176.600 0.385 0.000 1.000 161 K CA 0.118 56.539 56.287 0.222 0.000 1.012 161 K CB 0.460 32.855 32.500 -0.175 0.000 0.903 161 K HN 0.671 nan 8.250 nan 0.000 0.485 162 W N 3.528 124.911 121.300 0.138 0.000 2.950 162 W HA 0.345 5.000 4.660 -0.008 0.000 0.340 162 W C -1.574 174.981 176.519 0.060 0.000 1.139 162 W CA -0.819 56.500 57.345 -0.044 0.000 1.188 162 W CB 1.439 30.825 29.460 -0.123 0.000 1.426 162 W HN 0.513 nan 8.180 nan 0.000 0.531 163 D N 3.996 124.036 120.400 -0.600 0.000 2.381 163 D HA 0.193 4.828 4.640 -0.009 0.000 0.235 163 D C -0.539 175.187 176.300 -0.957 0.000 1.068 163 D CA -0.614 53.097 54.000 -0.481 0.000 0.832 163 D CB 1.731 42.516 40.800 -0.025 0.000 1.101 163 D HN 0.299 nan 8.370 nan 0.000 0.515 164 R N 2.577 122.598 120.500 -0.800 0.000 2.340 164 R HA 0.282 4.617 4.340 -0.009 0.000 0.300 164 R C -0.406 175.708 176.300 -0.310 0.000 1.069 164 R CA -0.299 55.395 56.100 -0.677 0.000 0.984 164 R CB 0.645 30.715 30.300 -0.383 0.000 1.003 164 R HN 0.317 nan 8.270 nan 0.000 0.459 165 R N 3.398 123.778 120.500 -0.200 0.000 2.422 165 R HA 0.096 4.431 4.340 -0.009 0.000 0.307 165 R C -1.223 175.032 176.300 -0.074 0.000 1.004 165 R CA -0.818 55.156 56.100 -0.210 0.000 0.882 165 R CB 1.405 31.413 30.300 -0.487 0.000 1.164 165 R HN 0.680 nan 8.270 nan 0.000 0.489 166 D N 1.251 121.618 120.400 -0.054 0.000 2.487 166 D HA 0.062 4.696 4.640 -0.009 0.000 0.243 166 D C 1.225 177.525 176.300 -0.001 0.000 1.154 166 D CA 1.998 55.992 54.000 -0.010 0.000 0.876 166 D CB 0.566 41.357 40.800 -0.015 0.000 1.161 166 D HN 0.746 nan 8.370 nan 0.000 0.478 167 G N 2.825 111.644 108.800 0.031 0.000 2.166 167 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.260 167 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.260 167 G C -0.009 174.913 174.900 0.037 0.000 0.986 167 G CA 0.073 45.194 45.100 0.035 0.000 0.683 167 G HN 0.537 nan 8.290 nan 0.000 0.527 168 Q N 0.462 120.289 119.800 0.045 0.000 2.293 168 Q HA 0.534 4.869 4.340 -0.009 0.000 0.261 168 Q C -0.030 176.055 176.000 0.142 0.000 0.960 168 Q CA -0.266 55.578 55.803 0.068 0.000 0.882 168 Q CB 1.775 30.492 28.738 -0.035 0.000 1.275 168 Q HN 0.248 nan 8.270 nan 0.000 0.445 169 S N 2.151 117.916 115.700 0.108 0.000 2.528 169 S HA 0.284 4.749 4.470 -0.009 0.000 0.277 169 S C -0.125 174.470 174.600 -0.008 0.000 1.297 169 S CA -0.508 57.704 58.200 0.020 0.000 1.052 169 S CB 0.332 63.547 63.200 0.025 0.000 0.917 169 S HN 0.381 nan 8.310 nan 0.000 0.492 170 L N 4.702 125.728 121.223 -0.328 0.000 2.296 170 L HA 0.450 4.784 4.340 -0.009 0.000 0.286 170 L C -0.656 175.975 176.870 -0.399 0.000 1.023 170 L CA -0.327 54.213 54.840 -0.500 0.000 0.812 170 L CB 0.869 42.427 42.059 -0.836 0.000 1.223 170 L HN 0.477 nan 8.230 nan 0.000 0.421 171 N N 4.633 123.186 118.700 -0.245 0.000 2.434 171 N HA 0.442 5.177 4.740 -0.009 0.000 0.272 171 N C -1.144 174.224 175.510 -0.236 0.000 1.040 171 N CA -0.271 52.671 53.050 -0.181 0.000 0.956 171 N CB 2.123 40.557 38.487 -0.088 0.000 1.108 171 N HN 0.348 nan 8.380 nan 0.000 0.481 172 V N 2.408 122.093 119.914 -0.381 0.000 2.656 172 V HA 0.434 4.549 4.120 -0.009 0.000 0.307 172 V C -0.467 175.350 176.094 -0.461 0.000 1.051 172 V CA -0.886 61.135 62.300 -0.466 0.000 0.893 172 V CB 2.132 33.477 31.823 -0.796 0.000 0.999 172 V HN 0.434 nan 8.190 nan 0.000 0.426 173 L N 5.433 126.526 121.223 -0.217 0.000 2.349 173 L HA 0.780 5.115 4.340 -0.009 0.000 0.278 173 L C -0.833 176.017 176.870 -0.033 0.000 0.996 173 L CA -0.093 54.676 54.840 -0.118 0.000 0.825 173 L CB 1.846 43.869 42.059 -0.059 0.000 1.243 173 L HN 0.469 nan 8.230 nan 0.000 0.412 174 V N 3.532 123.458 119.914 0.020 0.000 2.487 174 V HA 0.726 4.841 4.120 -0.009 0.000 0.298 174 V C -0.153 176.020 176.094 0.132 0.000 1.028 174 V CA -0.282 62.098 62.300 0.134 0.000 0.860 174 V CB 1.903 33.872 31.823 0.243 0.000 0.991 174 V HN 0.867 nan 8.190 nan 0.000 0.427 175 T N 1.765 116.358 114.554 0.065 0.000 2.893 175 T HA 0.744 5.089 4.350 -0.009 0.000 0.293 175 T C -1.165 173.436 174.700 -0.165 0.000 1.027 175 T CA -0.553 61.503 62.100 -0.073 0.000 0.988 175 T CB 1.882 70.699 68.868 -0.086 0.000 1.043 175 T HN 0.364 nan 8.240 nan 0.000 0.461 176 F N 3.346 122.884 119.950 -0.687 0.000 2.477 176 F HA 0.581 5.103 4.527 -0.009 0.000 0.335 176 F C -0.571 174.968 175.800 -0.434 0.000 1.130 176 F CA -1.297 56.300 58.000 -0.673 0.000 0.948 176 F CB 1.579 39.820 39.000 -1.265 0.000 1.154 176 F HN 0.700 nan 8.300 nan 0.000 0.439 177 N N 8.404 126.547 118.700 -0.929 0.000 2.501 177 N HA 0.309 5.044 4.740 -0.009 0.000 0.245 177 N C -2.055 172.860 175.510 -0.992 0.000 0.974 177 N CA -2.354 50.271 53.050 -0.708 0.000 0.941 177 N CB 1.979 40.220 38.487 -0.410 0.000 1.122 177 N HN 0.353 nan 8.380 nan 0.000 0.507 178 P HA -0.100 nan 4.420 nan 0.000 0.222 178 P C 1.165 178.297 177.300 -0.280 0.000 1.147 178 P CA 0.717 63.529 63.100 -0.480 0.000 0.790 178 P CB 0.570 32.193 31.700 -0.127 0.000 0.780 179 S N -0.103 115.447 115.700 -0.249 0.000 2.383 179 S HA -0.075 4.390 4.470 -0.009 0.000 0.227 179 S C 1.829 176.334 174.600 -0.158 0.000 1.026 179 S CA 2.109 60.214 58.200 -0.157 0.000 0.981 179 S CB -0.828 62.295 63.200 -0.128 0.000 0.818 179 S HN 0.381 nan 8.310 nan 0.000 0.472 180 T N -2.284 112.141 114.554 -0.215 0.000 2.985 180 T HA 0.371 4.716 4.350 -0.009 0.000 0.254 180 T C 0.594 175.179 174.700 -0.191 0.000 1.021 180 T CA -0.155 61.841 62.100 -0.174 0.000 0.957 180 T CB -0.156 68.617 68.868 -0.159 0.000 1.047 180 T HN 0.447 nan 8.240 nan 0.000 0.511 181 R N 0.368 120.683 120.500 -0.308 0.000 3.776 181 R HA -0.115 4.219 4.340 -0.009 0.000 0.312 181 R C -1.146 175.083 176.300 -0.118 0.000 1.181 181 R CA 0.406 56.365 56.100 -0.235 0.000 0.836 181 R CB -2.521 27.765 30.300 -0.023 0.000 1.324 181 R HN 0.414 nan 8.270 nan 0.000 0.501 182 N N 0.850 119.406 118.700 -0.241 0.000 2.455 182 N HA 0.238 4.973 4.740 -0.009 0.000 0.280 182 N C -0.754 174.758 175.510 0.004 0.000 1.055 182 N CA -0.429 52.572 53.050 -0.082 0.000 0.961 182 N CB 0.946 39.372 38.487 -0.101 0.000 1.121 182 N HN 0.051 nan 8.380 nan 0.000 0.476 183 L N 3.286 124.628 121.223 0.198 0.000 2.277 183 L HA 0.453 4.788 4.340 -0.009 0.000 0.284 183 L C -1.084 175.886 176.870 0.167 0.000 1.028 183 L CA -0.293 54.712 54.840 0.274 0.000 0.835 183 L CB 0.212 42.490 42.059 0.365 0.000 1.215 183 L HN 0.532 nan 8.230 nan 0.000 0.425 184 D N 4.481 124.941 120.400 0.100 0.000 2.192 184 D HA 0.446 5.081 4.640 -0.009 0.000 0.246 184 D C -0.528 175.830 176.300 0.097 0.000 1.042 184 D CA -0.202 53.845 54.000 0.078 0.000 0.847 184 D CB 3.114 43.929 40.800 0.025 0.000 1.186 184 D HN 0.229 nan 8.370 nan 0.000 0.461 185 V N 2.015 121.987 119.914 0.096 0.000 2.487 185 V HA 0.365 4.480 4.120 -0.009 0.000 0.298 185 V C -0.134 176.010 176.094 0.083 0.000 1.028 185 V CA -0.759 61.602 62.300 0.101 0.000 0.860 185 V CB 2.110 33.993 31.823 0.101 0.000 0.991 185 V HN 0.283 nan 8.190 nan 0.000 0.427 186 V N 3.901 123.855 119.914 0.067 0.000 2.483 186 V HA 0.858 4.973 4.120 -0.009 0.000 0.297 186 V C 0.062 176.192 176.094 0.059 0.000 1.027 186 V CA -0.418 61.920 62.300 0.063 0.000 0.855 186 V CB 1.763 33.603 31.823 0.029 0.000 0.995 186 V HN 1.000 nan 8.190 nan 0.000 0.424 187 A N 3.598 126.491 122.820 0.123 0.000 2.371 187 A HA 0.978 5.293 4.320 -0.009 0.000 0.311 187 A C -0.129 177.542 177.584 0.145 0.000 1.068 187 A CA -0.430 51.670 52.037 0.104 0.000 0.744 187 A CB 1.785 20.884 19.000 0.165 0.000 1.239 187 A HN 0.977 nan 8.150 nan 0.000 0.435 188 T N -0.644 113.916 114.554 0.010 0.000 2.933 188 T HA 0.661 5.006 4.350 -0.009 0.000 0.305 188 T C -0.851 173.822 174.700 -0.044 0.000 1.092 188 T CA -0.436 61.682 62.100 0.030 0.000 1.008 188 T CB 0.634 69.521 68.868 0.032 0.000 1.102 188 T HN 0.419 nan 8.240 nan 0.000 0.469 189 Y N 1.299 121.697 120.300 0.163 0.000 2.316 189 Y HA 0.356 4.901 4.550 -0.008 0.000 0.324 189 Y C 2.399 178.333 175.900 0.057 0.000 1.267 189 Y CA -0.095 58.069 58.100 0.108 0.000 1.311 189 Y CB 1.425 39.966 38.460 0.135 0.000 1.267 189 Y HN 0.945 nan 8.280 nan 0.000 0.516 190 S N -0.552 115.282 115.700 0.225 0.000 2.420 190 S HA -0.251 4.213 4.470 -0.009 0.000 0.237 190 S C 1.180 175.837 174.600 0.096 0.000 1.023 190 S CA 1.692 59.964 58.200 0.120 0.000 0.991 190 S CB -0.423 62.831 63.200 0.091 0.000 0.792 190 S HN 0.867 nan 8.310 nan 0.000 0.488 191 D N 0.566 121.033 120.400 0.113 0.000 2.349 191 D HA 0.188 4.823 4.640 -0.009 0.000 0.224 191 D C 1.435 177.774 176.300 0.065 0.000 1.029 191 D CA 0.753 54.795 54.000 0.070 0.000 0.879 191 D CB -0.624 40.206 40.800 0.050 0.000 0.906 191 D HN 0.676 nan 8.370 nan 0.000 0.528 192 G N -0.316 108.535 108.800 0.084 0.000 2.194 192 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.236 192 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.236 192 G C 0.413 175.340 174.900 0.046 0.000 0.987 192 G CA 0.176 45.308 45.100 0.053 0.000 0.635 192 G HN 0.437 nan 8.290 nan 0.000 0.520 193 T N 1.600 116.209 114.554 0.092 0.000 2.902 193 T HA 0.417 4.762 4.350 -0.009 0.000 0.301 193 T C 0.446 175.121 174.700 -0.040 0.000 1.012 193 T CA 0.581 62.703 62.100 0.035 0.000 1.151 193 T CB 1.235 70.212 68.868 0.181 0.000 0.946 193 T HN 0.563 nan 8.240 nan 0.000 0.542 194 R N 2.071 122.424 120.500 -0.245 0.000 2.750 194 R HA 0.519 4.854 4.340 -0.009 0.000 0.281 194 R C -1.715 174.326 176.300 -0.432 0.000 0.972 194 R CA -0.761 55.217 56.100 -0.203 0.000 0.912 194 R CB 1.223 31.477 30.300 -0.077 0.000 1.187 194 R HN 0.622 nan 8.270 nan 0.000 0.464 195 Y N 0.945 121.305 120.300 0.101 0.000 2.406 195 Y HA 0.384 4.928 4.550 -0.009 0.000 0.340 195 Y C -0.528 175.416 175.900 0.073 0.000 0.975 195 Y CA -0.817 57.353 58.100 0.117 0.000 1.056 195 Y CB 2.440 41.010 38.460 0.184 0.000 1.210 195 Y HN 0.453 nan 8.280 nan 0.000 0.448 196 E N 1.842 122.161 120.200 0.198 0.000 2.293 196 E HA 0.751 5.096 4.350 -0.009 0.000 0.270 196 E C -1.663 175.008 176.600 0.118 0.000 0.879 196 E CA -1.122 55.354 56.400 0.127 0.000 0.756 196 E CB 3.471 33.219 29.700 0.079 0.000 1.208 196 E HN 0.346 nan 8.360 nan 0.000 0.428 197 V N 1.542 121.515 119.914 0.098 0.000 3.000 197 V HA 0.668 4.783 4.120 -0.009 0.000 0.300 197 V C -1.687 174.468 176.094 0.102 0.000 1.251 197 V CA -0.236 62.122 62.300 0.097 0.000 0.972 197 V CB 2.162 34.035 31.823 0.083 0.000 1.065 197 V HN 0.871 nan 8.190 nan 0.000 0.431 198 S N 5.141 120.914 115.700 0.122 0.000 2.607 198 S HA 0.885 5.349 4.470 -0.009 0.000 0.273 198 S C -1.422 173.314 174.600 0.227 0.000 1.148 198 S CA -0.703 57.583 58.200 0.145 0.000 0.833 198 S CB 2.076 65.330 63.200 0.091 0.000 1.130 198 S HN 1.651 nan 8.310 nan 0.000 0.470 199 Y N 0.056 120.394 120.300 0.064 0.000 2.521 199 Y HA 0.493 5.038 4.550 -0.009 0.000 0.332 199 Y C -1.244 174.702 175.900 0.076 0.000 1.121 199 Y CA -0.462 57.676 58.100 0.063 0.000 1.037 199 Y CB 1.568 40.068 38.460 0.067 0.000 1.330 199 Y HN 0.984 nan 8.280 nan 0.000 0.452 200 E N 4.581 124.510 120.200 -0.451 0.000 2.194 200 E HA 0.550 4.895 4.350 -0.009 0.000 0.284 200 E C -1.884 174.575 176.600 -0.236 0.000 1.035 200 E CA -0.472 55.769 56.400 -0.265 0.000 0.836 200 E CB 1.370 30.905 29.700 -0.275 0.000 1.070 200 E HN 0.523 nan 8.360 nan 0.000 0.401 201 V N 4.409 124.390 119.914 0.111 0.000 2.851 201 V HA 0.182 4.297 4.120 -0.009 0.000 0.307 201 V C -1.572 174.637 176.094 0.193 0.000 1.129 201 V CA -0.877 61.537 62.300 0.190 0.000 0.932 201 V CB 2.167 34.185 31.823 0.325 0.000 1.024 201 V HN 0.767 nan 8.190 nan 0.000 0.426 202 D N 4.612 125.065 120.400 0.088 0.000 2.441 202 D HA 0.186 4.821 4.640 -0.009 0.000 0.221 202 D C 1.244 177.510 176.300 -0.057 0.000 1.156 202 D CA 0.361 54.382 54.000 0.035 0.000 0.896 202 D CB 1.502 42.282 40.800 -0.034 0.000 1.028 202 D HN 0.588 nan 8.370 nan 0.000 0.509 203 V N 2.900 122.753 119.914 -0.102 0.000 2.688 203 V HA -0.236 3.879 4.120 -0.009 0.000 0.256 203 V C 2.050 177.962 176.094 -0.304 0.000 1.084 203 V CA 1.209 63.384 62.300 -0.209 0.000 1.103 203 V CB -0.678 30.939 31.823 -0.344 0.000 0.688 203 V HN 0.371 nan 8.190 nan 0.000 0.480 204 R N 1.939 122.102 120.500 -0.561 0.000 2.096 204 R HA -0.072 4.263 4.340 -0.009 0.000 0.235 204 R C 2.474 178.408 176.300 -0.610 0.000 1.127 204 R CA 1.693 57.077 56.100 -1.194 0.000 0.968 204 R CB -0.541 28.976 30.300 -1.306 0.000 0.861 204 R HN 0.797 nan 8.270 nan 0.000 0.440 205 S N -0.737 114.783 115.700 -0.301 0.000 2.593 205 S HA 0.082 4.546 4.470 -0.009 0.000 0.217 205 S C 1.566 176.146 174.600 -0.034 0.000 0.966 205 S CA -0.028 58.097 58.200 -0.126 0.000 0.914 205 S CB 0.556 63.705 63.200 -0.085 0.000 0.776 205 S HN 0.010 nan 8.310 nan 0.000 0.523 206 V N 0.395 120.291 119.914 -0.030 0.000 3.013 206 V HA 0.428 4.543 4.120 -0.009 0.000 0.238 206 V C 0.517 176.653 176.094 0.070 0.000 1.161 206 V CA 0.438 62.751 62.300 0.022 0.000 1.170 206 V CB -0.038 31.793 31.823 0.012 0.000 0.917 206 V HN 0.399 nan 8.190 nan 0.000 0.478 207 L N 1.510 122.805 121.223 0.120 0.000 2.323 207 L HA 0.515 4.850 4.340 -0.009 0.000 0.265 207 L C -2.420 174.705 176.870 0.424 0.000 1.012 207 L CA -1.945 53.016 54.840 0.202 0.000 0.820 207 L CB 2.226 44.378 42.059 0.155 0.000 1.334 207 L HN 0.026 nan 8.230 nan 0.000 0.427 208 P HA 0.077 nan 4.420 nan 0.000 0.275 208 P C -0.216 177.118 177.300 0.056 0.000 1.270 208 P CA -0.220 63.014 63.100 0.223 0.000 0.791 208 P CB 0.838 32.604 31.700 0.111 0.000 1.089 209 E N -0.672 119.258 120.200 -0.450 0.000 2.110 209 E HA -0.131 4.214 4.350 -0.009 0.000 0.193 209 E C -0.039 176.332 176.600 -0.383 0.000 0.988 209 E CA 1.398 57.248 56.400 -0.915 0.000 0.804 209 E CB -0.112 29.101 29.700 -0.812 0.000 0.745 209 E HN 0.466 nan 8.360 nan 0.000 0.458 210 W N 0.851 122.067 121.300 -0.140 0.000 2.529 210 W HA 0.373 5.030 4.660 -0.005 0.000 0.321 210 W C -0.121 176.370 176.519 -0.046 0.000 1.047 210 W CA -0.729 56.576 57.345 -0.068 0.000 1.216 210 W CB 1.248 30.631 29.460 -0.129 0.000 1.357 210 W HN -0.228 nan 8.180 nan 0.000 0.489 211 V N 0.359 120.380 119.914 0.178 0.000 3.105 211 V HA 0.729 4.844 4.120 -0.009 0.000 0.311 211 V C -0.849 175.258 176.094 0.023 0.000 1.287 211 V CA -1.857 60.481 62.300 0.063 0.000 1.066 211 V CB 2.236 34.058 31.823 -0.003 0.000 1.105 211 V HN 0.530 nan 8.190 nan 0.000 0.462 212 R N -0.072 120.377 120.500 -0.086 0.000 2.686 212 R HA 0.811 5.146 4.340 -0.009 0.000 0.283 212 R C -1.221 174.881 176.300 -0.329 0.000 0.978 212 R CA -0.550 55.466 56.100 -0.140 0.000 0.897 212 R CB 2.359 32.584 30.300 -0.125 0.000 1.192 212 R HN 0.997 nan 8.270 nan 0.000 0.457 213 V N -0.693 119.027 119.914 -0.323 0.000 2.769 213 V HA 1.038 5.153 4.120 -0.009 0.000 0.312 213 V C 0.173 175.998 176.094 -0.449 0.000 1.058 213 V CA -0.275 61.719 62.300 -0.509 0.000 0.952 213 V CB 1.574 33.181 31.823 -0.360 0.000 1.019 213 V HN 0.941 nan 8.190 nan 0.000 0.445 214 G N 1.458 109.701 108.800 -0.929 0.000 2.435 214 G HA2 0.629 4.584 3.960 -0.009 0.000 0.296 214 G HA3 0.629 4.584 3.960 -0.009 0.000 0.296 214 G C -2.046 172.279 174.900 -0.959 0.000 1.240 214 G CA -0.648 44.001 45.100 -0.752 0.000 0.872 214 G HN 0.709 nan 8.290 nan 0.000 0.480 215 F N -0.245 119.545 119.950 -0.267 0.000 2.613 215 F HA 0.859 5.380 4.527 -0.010 0.000 0.314 215 F C 0.377 176.214 175.800 0.063 0.000 1.075 215 F CA -0.825 57.115 58.000 -0.100 0.000 0.945 215 F CB 2.574 41.346 39.000 -0.380 0.000 1.310 215 F HN 0.548 nan 8.300 nan 0.000 0.467 216 S N 0.709 116.462 115.700 0.088 0.000 2.546 216 S HA 0.946 5.411 4.470 -0.009 0.000 0.274 216 S C -1.474 173.027 174.600 -0.164 0.000 1.121 216 S CA -0.255 57.870 58.200 -0.124 0.000 0.887 216 S CB 1.552 64.496 63.200 -0.427 0.000 1.094 216 S HN 1.112 nan 8.310 nan 0.000 0.474 217 A N 1.625 124.312 122.820 -0.223 0.000 2.606 217 A HA 1.013 5.327 4.320 -0.009 0.000 0.293 217 A C -0.941 176.423 177.584 -0.367 0.000 1.082 217 A CA -0.181 51.618 52.037 -0.397 0.000 0.685 217 A CB 1.252 19.940 19.000 -0.520 0.000 1.284 217 A HN 1.803 nan 8.150 nan 0.000 0.408 218 A N -0.075 122.476 122.820 -0.449 0.000 2.608 218 A HA 0.864 5.179 4.320 -0.009 0.000 0.292 218 A C -0.791 176.736 177.584 -0.096 0.000 1.066 218 A CA -0.211 51.702 52.037 -0.206 0.000 0.676 218 A CB 1.226 20.158 19.000 -0.112 0.000 1.277 218 A HN 1.558 nan 8.150 nan 0.000 0.413 219 S N -0.384 115.323 115.700 0.011 0.000 2.619 219 S HA 0.656 5.121 4.470 -0.009 0.000 0.280 219 S C 0.565 175.182 174.600 0.028 0.000 1.150 219 S CA -0.026 58.224 58.200 0.085 0.000 0.978 219 S CB 1.686 65.004 63.200 0.197 0.000 1.041 219 S HN 1.469 nan 8.310 nan 0.000 0.485 220 G N 1.303 110.086 108.800 -0.028 0.000 3.348 220 G HA2 0.213 4.168 3.960 -0.009 0.000 0.180 220 G HA3 0.213 4.168 3.960 -0.009 0.000 0.180 220 G C 0.584 175.472 174.900 -0.021 0.000 1.915 220 G CA -0.085 44.987 45.100 -0.046 0.000 0.937 220 G HN 0.665 nan 8.290 nan 0.000 0.564 221 E N -0.151 120.006 120.200 -0.073 0.000 2.216 221 E HA 0.035 4.380 4.350 -0.009 0.000 0.192 221 E C 0.521 177.139 176.600 0.031 0.000 0.988 221 E CA 0.388 56.784 56.400 -0.007 0.000 0.834 221 E CB 0.224 29.903 29.700 -0.035 0.000 0.772 221 E HN 0.196 nan 8.360 nan 0.000 0.479 222 Q N -0.160 119.542 119.800 -0.163 0.000 2.235 222 Q HA 0.312 4.647 4.340 -0.009 0.000 0.256 222 Q C -1.073 174.852 176.000 -0.124 0.000 0.951 222 Q CA -0.411 55.226 55.803 -0.277 0.000 0.890 222 Q CB 0.975 29.459 28.738 -0.423 0.000 1.279 222 Q HN 0.066 nan 8.270 nan 0.000 0.444 223 Y N -1.701 118.573 120.300 -0.043 0.000 2.638 223 Y HA 0.774 5.319 4.550 -0.009 0.000 0.339 223 Y C -0.896 175.008 175.900 0.007 0.000 1.084 223 Y CA -1.290 56.813 58.100 0.005 0.000 1.068 223 Y CB 1.388 39.851 38.460 0.006 0.000 1.294 223 Y HN 0.598 nan 8.280 nan 0.000 0.480 224 Q N -0.914 118.988 119.800 0.171 0.000 2.721 224 Q HA 0.449 4.784 4.340 -0.009 0.000 0.282 224 Q C -1.679 174.264 176.000 -0.095 0.000 0.932 224 Q CA -1.002 54.803 55.803 0.005 0.000 0.816 224 Q CB 1.625 30.298 28.738 -0.108 0.000 1.506 224 Q HN 0.882 nan 8.270 nan 0.000 0.399 225 T N -0.887 113.614 114.554 -0.089 0.000 2.910 225 T HA 0.470 4.815 4.350 -0.009 0.000 0.293 225 T C -0.599 173.965 174.700 -0.228 0.000 1.015 225 T CA -0.282 61.787 62.100 -0.050 0.000 1.094 225 T CB 0.344 69.226 68.868 0.022 0.000 0.968 225 T HN 0.609 nan 8.240 nan 0.000 0.521 226 H N 0.551 119.666 119.070 0.075 0.000 2.645 226 H HA 0.388 4.939 4.556 -0.009 0.000 0.257 226 H C -0.344 175.005 175.328 0.034 0.000 1.269 226 H CA -0.561 55.525 56.048 0.064 0.000 1.409 226 H CB 0.439 30.203 29.762 0.003 0.000 1.434 226 H HN 0.638 nan 8.280 nan 0.000 0.505 227 T N 3.700 118.346 114.554 0.152 0.000 2.762 227 T HA 0.148 4.493 4.350 -0.009 0.000 0.303 227 T C 0.107 174.874 174.700 0.112 0.000 0.977 227 T CA -0.610 61.553 62.100 0.104 0.000 0.961 227 T CB 0.338 69.269 68.868 0.104 0.000 0.944 227 T HN 0.223 nan 8.240 nan 0.000 0.481 228 L N 4.114 125.317 121.223 -0.033 0.000 2.315 228 L HA 0.323 4.657 4.340 -0.009 0.000 0.283 228 L C 0.987 177.903 176.870 0.077 0.000 1.089 228 L CA 0.410 55.187 54.840 -0.105 0.000 0.833 228 L CB 0.401 42.146 42.059 -0.523 0.000 1.170 228 L HN 0.610 nan 8.230 nan 0.000 0.442 229 E N 1.775 122.105 120.200 0.217 0.000 2.251 229 E HA 0.136 4.481 4.350 -0.009 0.000 0.194 229 E C -0.153 176.678 176.600 0.385 0.000 0.964 229 E CA 0.596 57.171 56.400 0.291 0.000 0.868 229 E CB 0.367 30.185 29.700 0.195 0.000 0.828 229 E HN 0.731 nan 8.360 nan 0.000 0.481 230 S N -0.803 115.133 115.700 0.394 0.000 2.565 230 S HA 0.558 5.022 4.470 -0.009 0.000 0.269 230 S C -2.062 172.859 174.600 0.534 0.000 1.153 230 S CA -1.053 57.349 58.200 0.337 0.000 0.835 230 S CB 1.793 65.124 63.200 0.219 0.000 1.122 230 S HN 0.218 nan 8.310 nan 0.000 0.462 231 W N 1.963 123.430 121.300 0.278 0.000 3.827 231 W HA 0.623 5.279 4.660 -0.007 0.000 0.307 231 W C -1.589 175.190 176.519 0.433 0.000 1.204 231 W CA -0.174 57.428 57.345 0.429 0.000 1.250 231 W CB 1.256 31.019 29.460 0.505 0.000 1.281 231 W HN 1.275 nan 8.180 nan 0.000 0.494 232 S N 4.726 120.610 115.700 0.308 0.000 2.542 232 S HA 0.893 5.358 4.470 -0.009 0.000 0.293 232 S C -1.603 172.870 174.600 -0.212 0.000 1.089 232 S CA -0.618 57.543 58.200 -0.065 0.000 0.961 232 S CB 2.587 65.781 63.200 -0.011 0.000 1.062 232 S HN 0.709 nan 8.310 nan 0.000 0.483 233 F N 1.061 120.517 119.950 -0.822 0.000 2.596 233 F HA 0.698 5.219 4.527 -0.010 0.000 0.311 233 F C -0.779 174.614 175.800 -0.679 0.000 1.116 233 F CA 0.009 57.549 58.000 -0.767 0.000 0.957 233 F CB 2.209 40.499 39.000 -1.184 0.000 1.250 233 F HN 0.874 nan 8.300 nan 0.000 0.444 234 T N 3.578 117.575 114.554 -0.928 0.000 2.933 234 T HA 0.663 5.008 4.350 -0.009 0.000 0.305 234 T C -1.842 172.503 174.700 -0.592 0.000 1.092 234 T CA -0.402 61.371 62.100 -0.545 0.000 1.008 234 T CB 1.447 70.132 68.868 -0.306 0.000 1.102 234 T HN 0.805 nan 8.240 nan 0.000 0.469 235 S N 2.287 117.855 115.700 -0.220 0.000 2.546 235 S HA 0.763 5.228 4.470 -0.009 0.000 0.272 235 S C -1.430 173.184 174.600 0.023 0.000 1.140 235 S CA -0.404 57.776 58.200 -0.034 0.000 0.920 235 S CB 1.727 65.031 63.200 0.174 0.000 1.083 235 S HN 0.833 nan 8.310 nan 0.000 0.476 236 T N 4.505 119.076 114.554 0.027 0.000 2.991 236 T HA 0.401 4.746 4.350 -0.009 0.000 0.303 236 T C -0.655 174.039 174.700 -0.010 0.000 1.015 236 T CA -0.537 61.565 62.100 0.004 0.000 1.007 236 T CB 0.911 69.769 68.868 -0.016 0.000 1.034 236 T HN 0.598 nan 8.240 nan 0.000 0.446 237 L N 3.848 125.040 121.223 -0.053 0.000 2.410 237 L HA 0.485 4.820 4.340 -0.009 0.000 0.273 237 L C -0.474 176.311 176.870 -0.140 0.000 1.152 237 L CA -0.172 54.595 54.840 -0.122 0.000 0.855 237 L CB 0.331 42.258 42.059 -0.220 0.000 1.129 237 L HN 0.428 nan 8.230 nan 0.000 0.463 238 L N 3.086 124.219 121.223 -0.150 0.000 2.409 238 L HA 0.415 4.750 4.340 -0.009 0.000 0.262 238 L C -1.193 175.573 176.870 -0.173 0.000 0.992 238 L CA -0.838 53.923 54.840 -0.133 0.000 0.817 238 L CB 2.151 44.182 42.059 -0.046 0.000 1.350 238 L HN 0.292 nan 8.230 nan 0.000 0.411 239 Y N 0.629 120.925 120.300 -0.007 0.000 2.365 239 Y HA 0.318 4.863 4.550 -0.009 0.000 0.340 239 Y C 0.758 176.649 175.900 -0.015 0.000 1.016 239 Y CA 0.130 58.228 58.100 -0.004 0.000 1.196 239 Y CB 1.549 40.007 38.460 -0.003 0.000 1.167 239 Y HN 0.424 nan 8.280 nan 0.000 0.509 240 T N 2.407 117.027 114.554 0.110 0.000 2.952 240 T HA 0.739 5.084 4.350 -0.009 0.000 0.286 240 T C 0.461 175.185 174.700 0.040 0.000 1.024 240 T CA -0.432 61.694 62.100 0.043 0.000 1.029 240 T CB 0.545 69.409 68.868 -0.005 0.000 1.094 240 T HN 0.903 nan 8.240 nan 0.000 0.515 241 A N 0.000 122.825 122.820 0.008 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 241 A CA 0.000 52.037 52.037 0.000 0.000 0.836 241 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486