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 1c3e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKYPGLHT HRQALENGDE EHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 N N 5.304 124.042 118.700 0.064 0.000 2.426 2 N HA 0.639 5.379 4.740 -0.000 0.000 0.275 2 N C -0.759 174.780 175.510 0.048 0.000 1.019 2 N CA -0.153 52.933 53.050 0.060 0.000 0.941 2 N CB 1.548 40.085 38.487 0.084 0.000 1.123 2 N HN 0.622 nan 8.380 nan 0.000 0.486 3 I N 1.335 121.911 120.570 0.010 0.000 2.404 3 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 3 I C -0.344 175.738 176.117 -0.058 0.000 0.992 3 I CA -1.022 60.258 61.300 -0.034 0.000 1.149 3 I CB 1.879 39.840 38.000 -0.066 0.000 1.315 3 I HN -0.040 nan 8.210 nan 0.000 0.446 4 V N 6.816 126.678 119.914 -0.087 0.000 2.444 4 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 4 V C -0.123 175.905 176.094 -0.111 0.000 1.022 4 V CA -0.663 61.587 62.300 -0.083 0.000 0.850 4 V CB 2.092 33.857 31.823 -0.098 0.000 0.992 4 V HN 0.401 nan 8.190 nan 0.000 0.426 5 V N 6.285 126.162 119.914 -0.061 0.000 2.483 5 V HA 0.518 4.638 4.120 -0.000 0.000 0.295 5 V C -0.190 175.894 176.094 -0.017 0.000 1.035 5 V CA -0.586 61.673 62.300 -0.069 0.000 0.896 5 V CB 1.789 33.571 31.823 -0.069 0.000 0.986 5 V HN 0.609 nan 8.190 nan 0.000 0.447 6 L N 6.427 127.599 121.223 -0.086 0.000 2.313 6 L HA 0.714 5.054 4.340 -0.000 0.000 0.283 6 L C -0.282 176.632 176.870 0.073 0.000 1.013 6 L CA -0.377 54.388 54.840 -0.125 0.000 0.816 6 L CB 1.425 43.094 42.059 -0.650 0.000 1.236 6 L HN 0.675 nan 8.230 nan 0.000 0.419 7 I N -1.107 119.606 120.570 0.239 0.000 3.322 7 I HA 0.653 4.823 4.170 -0.000 0.000 0.313 7 I C -0.069 176.253 176.117 0.342 0.000 1.129 7 I CA -0.609 60.859 61.300 0.281 0.000 0.963 7 I CB 2.423 40.515 38.000 0.154 0.000 1.273 7 I HN 0.433 nan 8.210 nan 0.000 0.473 8 S N -0.364 115.458 115.700 0.203 0.000 2.617 8 S HA 0.458 4.928 4.470 -0.000 0.000 0.278 8 S C 0.375 175.030 174.600 0.091 0.000 1.082 8 S CA 0.143 58.415 58.200 0.120 0.000 1.228 8 S CB 1.177 64.387 63.200 0.017 0.000 1.130 8 S HN 1.026 nan 8.310 nan 0.000 0.621 9 G N 1.848 110.708 108.800 0.101 0.000 3.377 9 G HA2 0.222 4.182 3.960 -0.000 0.000 0.182 9 G HA3 0.222 4.182 3.960 -0.000 0.000 0.182 9 G C 0.412 175.393 174.900 0.136 0.000 1.166 9 G CA 0.131 45.290 45.100 0.099 0.000 0.771 9 G HN 0.180 nan 8.290 nan 0.000 0.701 10 N N 0.825 119.610 118.700 0.142 0.000 2.166 10 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 10 N C 1.568 177.202 175.510 0.207 0.000 1.019 10 N CA 1.989 55.164 53.050 0.209 0.000 0.856 10 N CB -0.329 38.249 38.487 0.153 0.000 0.993 10 N HN 1.273 nan 8.380 nan 0.000 0.426 11 G N 0.336 109.219 108.800 0.138 0.000 2.225 11 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 11 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 11 G C 0.897 175.845 174.900 0.079 0.000 1.060 11 G CA 0.968 46.125 45.100 0.095 0.000 0.833 11 G HN 0.618 nan 8.290 nan 0.000 0.498 12 S N -0.649 115.122 115.700 0.118 0.000 2.387 12 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 12 S C 1.974 176.534 174.600 -0.067 0.000 1.026 12 S CA 1.339 59.577 58.200 0.063 0.000 0.972 12 S CB -0.147 63.203 63.200 0.250 0.000 0.814 12 S HN 0.450 nan 8.310 nan 0.000 0.477 13 N N 1.651 120.421 118.700 0.116 0.000 2.188 13 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 13 N C 1.730 177.253 175.510 0.022 0.000 1.018 13 N CA 1.279 54.414 53.050 0.141 0.000 0.858 13 N CB -0.630 38.029 38.487 0.287 0.000 0.989 13 N HN 0.420 nan 8.380 nan 0.000 0.426 14 L N 1.938 123.167 121.223 0.012 0.000 2.042 14 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 14 L C 2.367 179.186 176.870 -0.086 0.000 1.076 14 L CA 1.825 56.640 54.840 -0.043 0.000 0.749 14 L CB -0.944 41.096 42.059 -0.032 0.000 0.893 14 L HN 0.050 nan 8.230 nan 0.000 0.432 15 Q N -0.117 119.625 119.800 -0.097 0.000 2.084 15 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 15 Q C 2.184 178.099 176.000 -0.143 0.000 0.978 15 Q CA 2.257 57.989 55.803 -0.118 0.000 0.844 15 Q CB -0.564 28.105 28.738 -0.115 0.000 0.898 15 Q HN 0.636 nan 8.270 nan 0.000 0.426 16 A N 0.119 122.820 122.820 -0.198 0.000 1.908 16 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 16 A C 2.135 179.650 177.584 -0.114 0.000 1.181 16 A CA 1.601 53.535 52.037 -0.172 0.000 0.627 16 A CB -0.777 18.116 19.000 -0.178 0.000 0.818 16 A HN 0.488 nan 8.150 nan 0.000 0.445 17 I N -0.411 120.086 120.570 -0.122 0.000 2.179 17 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 17 I C 2.329 178.379 176.117 -0.113 0.000 1.088 17 I CA 1.326 62.541 61.300 -0.142 0.000 1.357 17 I CB -0.379 37.504 38.000 -0.195 0.000 1.051 17 I HN 0.299 nan 8.210 nan 0.000 0.409 18 I N 0.887 121.394 120.570 -0.104 0.000 2.163 18 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 18 I C 2.099 178.172 176.117 -0.073 0.000 1.085 18 I CA 1.513 62.761 61.300 -0.087 0.000 1.347 18 I CB -0.569 37.379 38.000 -0.087 0.000 1.044 18 I HN 0.293 nan 8.210 nan 0.000 0.408 19 D N 1.082 121.437 120.400 -0.075 0.000 2.144 19 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 19 D C 2.214 178.483 176.300 -0.052 0.000 0.984 19 D CA 1.529 55.493 54.000 -0.059 0.000 0.834 19 D CB -0.171 40.593 40.800 -0.060 0.000 0.955 19 D HN 0.385 nan 8.370 nan 0.000 0.465 20 A N 0.364 123.148 122.820 -0.061 0.000 1.969 20 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 20 A C 2.480 180.037 177.584 -0.046 0.000 1.169 20 A CA 0.872 52.877 52.037 -0.054 0.000 0.635 20 A CB -0.725 18.234 19.000 -0.069 0.000 0.810 20 A HN 0.316 nan 8.150 nan 0.000 0.445 21 C N -0.981 118.289 119.300 -0.051 0.000 2.466 21 C HA 0.001 4.461 4.460 -0.000 0.000 0.278 21 C C 2.645 177.618 174.990 -0.029 0.000 1.288 21 C CA 1.307 60.301 59.018 -0.039 0.000 1.722 21 C CB -0.846 26.867 27.740 -0.044 0.000 2.017 21 C HN 0.735 nan 8.230 nan 0.000 0.488 22 K N 1.411 121.791 120.400 -0.033 0.000 2.063 22 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 22 K C 1.912 178.500 176.600 -0.020 0.000 1.048 22 K CA 2.282 58.553 56.287 -0.026 0.000 0.928 22 K CB -0.347 32.135 32.500 -0.030 0.000 0.713 22 K HN 0.642 nan 8.250 nan 0.000 0.442 23 T N -2.423 112.119 114.554 -0.021 0.000 3.113 23 T HA 0.024 4.374 4.350 -0.000 0.000 0.256 23 T C 0.714 175.408 174.700 -0.010 0.000 1.131 23 T CA 0.752 62.843 62.100 -0.014 0.000 1.074 23 T CB -0.307 68.552 68.868 -0.015 0.000 0.944 23 T HN 0.482 nan 8.240 nan 0.000 0.516 24 N N 0.488 119.180 118.700 -0.012 0.000 2.925 24 N HA -0.183 4.557 4.740 -0.000 0.000 0.244 24 N C 0.610 176.118 175.510 -0.004 0.000 1.000 24 N CA 1.259 54.305 53.050 -0.007 0.000 0.895 24 N CB -1.616 36.870 38.487 -0.002 0.000 1.119 24 N HN 0.603 nan 8.380 nan 0.000 0.569 25 K N -0.215 120.179 120.400 -0.011 0.000 2.103 25 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 25 K C 0.464 177.059 176.600 -0.009 0.000 1.048 25 K CA 1.131 57.412 56.287 -0.010 0.000 0.930 25 K CB 0.137 32.622 32.500 -0.023 0.000 0.716 25 K HN 0.407 nan 8.250 nan 0.000 0.444 26 I N 1.773 122.332 120.570 -0.018 0.000 2.339 26 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 26 I C -0.257 175.859 176.117 -0.001 0.000 0.994 26 I CA -0.478 60.815 61.300 -0.012 0.000 1.191 26 I CB 1.553 39.531 38.000 -0.037 0.000 1.343 26 I HN -0.096 nan 8.210 nan 0.000 0.458 27 K N 5.799 126.208 120.400 0.015 0.000 2.502 27 K HA 0.429 4.749 4.320 -0.000 0.000 0.244 27 K C 0.219 176.829 176.600 0.016 0.000 1.249 27 K CA -0.301 55.994 56.287 0.014 0.000 1.193 27 K CB 0.366 32.877 32.500 0.019 0.000 1.674 27 K HN 0.853 nan 8.250 nan 0.000 0.302 28 G N -0.214 108.591 108.800 0.009 0.000 2.554 28 G HA2 0.398 4.358 3.960 -0.000 0.000 0.306 28 G HA3 0.398 4.358 3.960 -0.000 0.000 0.306 28 G C -1.284 173.614 174.900 -0.003 0.000 1.320 28 G CA -0.454 44.653 45.100 0.012 0.000 0.800 28 G HN 0.095 nan 8.290 nan 0.000 0.481 29 T N -0.520 114.032 114.554 -0.003 0.000 2.900 29 T HA 0.510 4.860 4.350 -0.000 0.000 0.303 29 T C -0.798 173.886 174.700 -0.027 0.000 1.142 29 T CA -0.418 61.673 62.100 -0.016 0.000 1.007 29 T CB 2.037 70.902 68.868 -0.005 0.000 1.156 29 T HN 0.538 nan 8.240 nan 0.000 0.490 30 V N 4.045 123.930 119.914 -0.048 0.000 2.372 30 V HA 0.192 4.312 4.120 -0.000 0.000 0.261 30 V C 1.332 177.384 176.094 -0.070 0.000 1.055 30 V CA -0.256 62.003 62.300 -0.069 0.000 0.930 30 V CB 0.555 32.326 31.823 -0.087 0.000 1.031 30 V HN 0.699 nan 8.190 nan 0.000 0.479 31 R N 3.196 123.655 120.500 -0.067 0.000 2.161 31 R HA 0.373 4.713 4.340 -0.000 0.000 0.213 31 R C 0.540 176.668 176.300 -0.288 0.000 1.055 31 R CA 0.879 56.933 56.100 -0.077 0.000 0.996 31 R CB 0.092 30.418 30.300 0.043 0.000 0.901 31 R HN 0.743 nan 8.270 nan 0.000 0.456 32 A N -0.457 122.177 122.820 -0.311 0.000 2.608 32 A HA 0.555 4.875 4.320 -0.000 0.000 0.292 32 A C -1.494 176.009 177.584 -0.135 0.000 1.066 32 A CA -0.597 51.200 52.037 -0.401 0.000 0.676 32 A CB 1.638 20.091 19.000 -0.911 0.000 1.277 32 A HN -0.110 nan 8.150 nan 0.000 0.413 33 V N 1.313 121.136 119.914 -0.152 0.000 2.483 33 V HA 0.617 4.737 4.120 -0.000 0.000 0.297 33 V C -1.297 174.770 176.094 -0.045 0.000 1.027 33 V CA -0.270 62.012 62.300 -0.031 0.000 0.855 33 V CB 1.081 32.852 31.823 -0.086 0.000 0.995 33 V HN 0.683 nan 8.190 nan 0.000 0.424 34 F N 2.302 122.241 119.950 -0.019 0.000 2.458 34 F HA 0.783 5.311 4.527 0.000 0.000 0.330 34 F C 0.549 176.408 175.800 0.099 0.000 1.082 34 F CA -0.340 57.694 58.000 0.057 0.000 0.995 34 F CB 2.193 41.211 39.000 0.030 0.000 1.170 34 F HN 0.454 nan 8.300 nan 0.000 0.478 35 S N 1.019 116.907 115.700 0.314 0.000 2.564 35 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 35 S C -0.052 174.762 174.600 0.357 0.000 1.124 35 S CA -0.830 57.559 58.200 0.314 0.000 0.869 35 S CB 1.029 64.338 63.200 0.181 0.000 1.105 35 S HN 0.709 nan 8.310 nan 0.000 0.472 36 N N 1.913 120.821 118.700 0.348 0.000 2.236 36 N HA 0.149 4.889 4.740 -0.000 0.000 0.196 36 N C -0.820 174.795 175.510 0.174 0.000 1.114 36 N CA -0.185 53.043 53.050 0.297 0.000 0.859 36 N CB 0.189 38.788 38.487 0.185 0.000 0.982 36 N HN 0.250 nan 8.380 nan 0.000 0.493 37 K N 0.563 121.050 120.400 0.145 0.000 2.463 37 K HA 0.457 4.777 4.320 -0.000 0.000 0.255 37 K C 0.158 176.818 176.600 0.100 0.000 0.942 37 K CA -0.524 55.824 56.287 0.101 0.000 0.814 37 K CB 1.988 34.530 32.500 0.071 0.000 1.122 37 K HN -0.017 nan 8.250 nan 0.000 0.425 38 A N 2.456 125.330 122.820 0.090 0.000 2.024 38 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 38 A C 1.036 178.659 177.584 0.064 0.000 1.164 38 A CA 1.797 53.878 52.037 0.074 0.000 0.643 38 A CB -0.145 18.894 19.000 0.065 0.000 0.806 38 A HN 0.645 nan 8.150 nan 0.000 0.451 39 D N 0.443 120.884 120.400 0.068 0.000 2.234 39 D HA 0.179 4.819 4.640 -0.000 0.000 0.205 39 D C 1.164 177.523 176.300 0.100 0.000 0.962 39 D CA 0.823 54.868 54.000 0.075 0.000 0.855 39 D CB -0.854 39.985 40.800 0.065 0.000 0.951 39 D HN 0.443 nan 8.370 nan 0.000 0.500 40 A N 0.913 123.791 122.820 0.097 0.000 2.589 40 A HA -0.193 4.127 4.320 -0.000 0.000 0.265 40 A C 0.823 178.491 177.584 0.140 0.000 0.973 40 A CA 0.028 52.135 52.037 0.116 0.000 0.902 40 A CB -0.663 18.396 19.000 0.099 0.000 0.846 40 A HN 0.185 nan 8.150 nan 0.000 0.489 41 F N 3.352 123.313 119.950 0.019 0.000 2.365 41 F HA 0.072 4.598 4.527 -0.000 0.000 0.300 41 F C 1.917 177.721 175.800 0.005 0.000 1.090 41 F CA 1.541 59.547 58.000 0.009 0.000 1.408 41 F CB -0.440 38.566 39.000 0.009 0.000 1.060 41 F HN 0.581 nan 8.300 nan 0.000 0.534 42 G N 1.104 109.887 108.800 -0.028 0.000 2.469 42 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 42 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 42 G C 1.798 176.576 174.900 -0.204 0.000 1.150 42 G CA 1.167 46.192 45.100 -0.125 0.000 0.763 42 G HN 0.444 nan 8.290 nan 0.000 0.561 43 L N -0.066 121.073 121.223 -0.139 0.000 2.079 43 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 43 L C 2.781 179.523 176.870 -0.213 0.000 1.081 43 L CA 1.426 56.181 54.840 -0.142 0.000 0.752 43 L CB -0.379 41.630 42.059 -0.083 0.000 0.896 43 L HN 0.188 nan 8.230 nan 0.000 0.433 44 E N 0.407 120.420 120.200 -0.312 0.000 2.150 44 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 44 E C 2.243 178.577 176.600 -0.444 0.000 0.985 44 E CA 1.048 57.226 56.400 -0.371 0.000 0.814 44 E CB 0.071 29.502 29.700 -0.449 0.000 0.752 44 E HN 0.281 nan 8.360 nan 0.000 0.466 45 R N -0.402 119.766 120.500 -0.553 0.000 2.066 45 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 45 R C 2.331 178.494 176.300 -0.228 0.000 1.131 45 R CA 1.237 57.107 56.100 -0.384 0.000 0.955 45 R CB -0.392 29.712 30.300 -0.326 0.000 0.851 45 R HN 0.152 nan 8.270 nan 0.000 0.432 46 A N 1.046 123.743 122.820 -0.205 0.000 1.902 46 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 46 A C 2.131 179.627 177.584 -0.147 0.000 1.181 46 A CA 1.403 53.344 52.037 -0.159 0.000 0.623 46 A CB -0.373 18.533 19.000 -0.157 0.000 0.818 46 A HN 0.119 nan 8.150 nan 0.000 0.443 47 R N -0.404 120.001 120.500 -0.158 0.000 2.083 47 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 47 R C 2.314 178.551 176.300 -0.104 0.000 1.137 47 R CA 1.868 57.891 56.100 -0.129 0.000 0.951 47 R CB -0.316 29.909 30.300 -0.125 0.000 0.851 47 R HN 0.524 nan 8.270 nan 0.000 0.434 48 Q N -0.777 118.955 119.800 -0.113 0.000 2.291 48 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 48 Q C 1.408 177.365 176.000 -0.072 0.000 0.970 48 Q CA 1.379 57.132 55.803 -0.083 0.000 0.876 48 Q CB 0.068 28.755 28.738 -0.085 0.000 0.935 48 Q HN 0.402 nan 8.270 nan 0.000 0.455 49 A N -0.305 122.464 122.820 -0.085 0.000 2.307 49 A HA 0.406 4.726 4.320 -0.000 0.000 0.218 49 A C 1.307 178.853 177.584 -0.063 0.000 1.228 49 A CA 0.604 52.599 52.037 -0.071 0.000 0.857 49 A CB -0.108 18.844 19.000 -0.080 0.000 0.897 49 A HN 0.347 nan 8.150 nan 0.000 0.495 50 G N -0.446 108.316 108.800 -0.064 0.000 2.176 50 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 50 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 50 G C 0.017 174.882 174.900 -0.059 0.000 1.024 50 G CA 0.523 45.591 45.100 -0.054 0.000 0.755 50 G HN 0.493 nan 8.290 nan 0.000 0.507 51 I N 0.782 121.302 120.570 -0.084 0.000 2.437 51 I HA 0.603 4.773 4.170 -0.000 0.000 0.298 51 I C 1.012 177.048 176.117 -0.136 0.000 0.984 51 I CA -0.684 60.555 61.300 -0.102 0.000 1.214 51 I CB 1.745 39.675 38.000 -0.116 0.000 1.365 51 I HN 0.270 nan 8.210 nan 0.000 0.469 52 A N 4.121 126.850 122.820 -0.152 0.000 2.425 52 A HA 0.550 4.870 4.320 -0.000 0.000 0.242 52 A C 0.161 177.535 177.584 -0.350 0.000 1.077 52 A CA -0.002 51.907 52.037 -0.213 0.000 0.781 52 A CB 0.147 19.083 19.000 -0.107 0.000 1.020 52 A HN 0.778 nan 8.150 nan 0.000 0.494 53 T N -0.608 113.654 114.554 -0.486 0.000 2.903 53 T HA 0.770 5.120 4.350 -0.000 0.000 0.299 53 T C -0.852 173.336 174.700 -0.853 0.000 1.093 53 T CA -0.748 61.040 62.100 -0.520 0.000 1.002 53 T CB 1.448 70.136 68.868 -0.298 0.000 1.127 53 T HN 0.703 nan 8.240 nan 0.000 0.488 54 H N -0.034 118.775 119.070 -0.434 0.000 3.012 54 H HA 0.620 5.176 4.556 -0.000 0.000 0.367 54 H C -0.988 174.237 175.328 -0.172 0.000 1.211 54 H CA -0.611 55.208 56.048 -0.383 0.000 1.139 54 H CB 2.549 31.831 29.762 -0.799 0.000 1.838 54 H HN 0.774 nan 8.280 nan 0.000 0.550 55 T N 2.716 117.336 114.554 0.110 0.000 2.928 55 T HA 0.362 4.712 4.350 -0.000 0.000 0.296 55 T C -0.629 174.203 174.700 0.221 0.000 1.000 55 T CA -0.609 61.587 62.100 0.161 0.000 0.989 55 T CB 1.220 70.157 68.868 0.115 0.000 1.005 55 T HN 0.125 nan 8.240 nan 0.000 0.442 56 L N 4.573 125.965 121.223 0.283 0.000 2.345 56 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 56 L C -0.597 176.550 176.870 0.461 0.000 0.999 56 L CA -0.545 54.476 54.840 0.302 0.000 0.849 56 L CB 1.161 43.240 42.059 0.033 0.000 1.220 56 L HN 0.560 nan 8.230 nan 0.000 0.422 57 I N 2.795 123.627 120.570 0.436 0.000 2.352 57 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 57 I C 1.591 178.048 176.117 0.567 0.000 1.036 57 I CA -0.000 61.538 61.300 0.396 0.000 1.336 57 I CB 1.043 39.186 38.000 0.238 0.000 1.407 57 I HN 0.711 nan 8.210 nan 0.000 0.497 58 A N 5.206 128.285 122.820 0.431 0.000 2.024 58 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 58 A C 2.249 180.029 177.584 0.327 0.000 1.164 58 A CA 2.080 54.312 52.037 0.325 0.000 0.643 58 A CB -0.481 18.501 19.000 -0.030 0.000 0.806 58 A HN 0.829 nan 8.150 nan 0.000 0.451 59 S N 0.109 115.944 115.700 0.225 0.000 2.383 59 S HA 0.066 4.536 4.470 -0.000 0.000 0.227 59 S C 1.941 176.622 174.600 0.135 0.000 1.026 59 S CA 1.095 59.384 58.200 0.149 0.000 0.981 59 S CB -0.681 62.575 63.200 0.093 0.000 0.818 59 S HN 0.988 nan 8.310 nan 0.000 0.472 60 A N 0.197 123.095 122.820 0.131 0.000 2.248 60 A HA 0.366 4.686 4.320 -0.000 0.000 0.210 60 A C 0.273 177.657 177.584 -0.334 0.000 1.174 60 A CA 0.269 52.243 52.037 -0.105 0.000 0.750 60 A CB -0.635 18.246 19.000 -0.199 0.000 0.780 60 A HN 0.525 nan 8.150 nan 0.000 0.478 61 F N -1.599 118.431 119.950 0.133 0.000 2.561 61 F HA 0.385 4.912 4.527 0.000 0.000 0.321 61 F C 0.348 176.209 175.800 0.101 0.000 1.065 61 F CA -1.009 57.070 58.000 0.132 0.000 0.934 61 F CB 1.639 40.776 39.000 0.227 0.000 1.215 61 F HN -0.024 nan 8.300 nan 0.000 0.471 62 D N 0.563 121.119 120.400 0.259 0.000 2.368 62 D HA 0.118 4.758 4.640 -0.000 0.000 0.218 62 D C -0.334 176.053 176.300 0.145 0.000 1.112 62 D CA 0.471 54.565 54.000 0.157 0.000 0.834 62 D CB 0.478 41.337 40.800 0.099 0.000 0.953 62 D HN 0.426 nan 8.370 nan 0.000 0.505 63 S N -1.463 114.350 115.700 0.187 0.000 2.565 63 S HA 0.322 4.792 4.470 -0.000 0.000 0.274 63 S C 0.548 175.225 174.600 0.128 0.000 1.144 63 S CA -0.887 57.389 58.200 0.127 0.000 0.849 63 S CB 1.989 65.252 63.200 0.105 0.000 1.103 63 S HN -0.123 nan 8.310 nan 0.000 0.455 64 R N 0.722 121.262 120.500 0.068 0.000 2.096 64 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 64 R C 1.418 177.770 176.300 0.086 0.000 1.127 64 R CA 1.906 58.029 56.100 0.038 0.000 0.968 64 R CB -0.456 29.842 30.300 -0.004 0.000 0.861 64 R HN 0.706 nan 8.270 nan 0.000 0.440 65 E N 0.973 121.223 120.200 0.083 0.000 2.085 65 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 65 E C 1.960 178.614 176.600 0.090 0.000 0.994 65 E CA 1.591 58.043 56.400 0.086 0.000 0.801 65 E CB -0.287 29.456 29.700 0.073 0.000 0.743 65 E HN 0.377 nan 8.360 nan 0.000 0.453 66 A N -0.136 122.754 122.820 0.117 0.000 1.930 66 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 66 A C 2.117 179.699 177.584 -0.004 0.000 1.175 66 A CA 1.422 53.551 52.037 0.154 0.000 0.627 66 A CB -0.750 18.423 19.000 0.287 0.000 0.815 66 A HN 0.399 nan 8.150 nan 0.000 0.443 67 Y N 1.131 121.242 120.300 -0.316 0.000 2.133 67 Y HA -0.193 4.357 4.550 -0.000 0.000 0.287 67 Y C 1.828 177.457 175.900 -0.453 0.000 1.134 67 Y CA 2.098 59.672 58.100 -0.877 0.000 1.133 67 Y CB -0.222 37.919 38.460 -0.532 0.000 0.987 67 Y HN 0.334 nan 8.280 nan 0.000 0.502 68 D N -0.143 120.321 120.400 0.107 0.000 2.178 68 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 68 D C 2.244 178.602 176.300 0.098 0.000 0.980 68 D CA 1.210 55.326 54.000 0.194 0.000 0.842 68 D CB -0.387 40.589 40.800 0.294 0.000 0.948 68 D HN 0.358 nan 8.370 nan 0.000 0.472 69 R N 0.681 121.195 120.500 0.024 0.000 2.091 69 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 69 R C 1.933 178.234 176.300 0.001 0.000 1.136 69 R CA 1.481 57.585 56.100 0.006 0.000 0.959 69 R CB 0.006 30.317 30.300 0.019 0.000 0.856 69 R HN -0.044 nan 8.270 nan 0.000 0.437 70 E N 0.361 120.537 120.200 -0.039 0.000 2.204 70 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 70 E C 1.718 178.324 176.600 0.010 0.000 0.989 70 E CA 0.687 57.110 56.400 0.038 0.000 0.824 70 E CB -0.188 29.587 29.700 0.126 0.000 0.756 70 E HN 0.307 nan 8.360 nan 0.000 0.477 71 L N 0.252 121.411 121.223 -0.106 0.000 2.027 71 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 71 L C 2.112 178.975 176.870 -0.013 0.000 1.074 71 L CA 1.583 56.393 54.840 -0.050 0.000 0.745 71 L CB -0.519 41.560 42.059 0.034 0.000 0.898 71 L HN 0.232 nan 8.230 nan 0.000 0.433 72 I N -0.952 119.626 120.570 0.012 0.000 2.163 72 I HA -0.369 3.801 4.170 -0.000 0.000 0.243 72 I C 2.560 178.615 176.117 -0.103 0.000 1.085 72 I CA 1.706 62.922 61.300 -0.140 0.000 1.347 72 I CB -0.573 37.188 38.000 -0.399 0.000 1.044 72 I HN 0.454 nan 8.210 nan 0.000 0.408 73 H N 1.201 120.203 119.070 -0.114 0.000 2.353 73 H HA -0.195 4.361 4.556 -0.000 0.000 0.298 73 H C 2.127 177.441 175.328 -0.023 0.000 1.103 73 H CA 1.959 57.968 56.048 -0.065 0.000 1.293 73 H CB 0.131 29.873 29.762 -0.034 0.000 1.372 73 H HN 0.219 nan 8.280 nan 0.000 0.501 74 E N 0.438 120.615 120.200 -0.038 0.000 2.016 74 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 74 E C 2.704 179.353 176.600 0.081 0.000 0.985 74 E CA 1.059 57.465 56.400 0.010 0.000 0.802 74 E CB -0.418 29.437 29.700 0.257 0.000 0.762 74 E HN 0.564 nan 8.360 nan 0.000 0.448 75 I N 1.799 122.278 120.570 -0.153 0.000 2.185 75 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 75 I C 1.606 177.777 176.117 0.089 0.000 1.088 75 I CA 1.444 62.608 61.300 -0.227 0.000 1.347 75 I CB -0.347 37.387 38.000 -0.443 0.000 1.041 75 I HN -0.017 nan 8.210 nan 0.000 0.415 76 D N 0.210 120.624 120.400 0.024 0.000 2.310 76 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 76 D C 2.143 178.417 176.300 -0.043 0.000 0.965 76 D CA 0.741 54.763 54.000 0.037 0.000 0.879 76 D CB -0.069 40.736 40.800 0.009 0.000 0.921 76 D HN 0.234 nan 8.370 nan 0.000 0.510 77 M N -0.671 118.837 119.600 -0.153 0.000 2.358 77 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 77 M C 0.937 177.004 176.300 -0.390 0.000 1.064 77 M CA 1.060 56.160 55.300 -0.332 0.000 1.093 77 M CB -0.712 31.579 32.600 -0.515 0.000 1.401 77 M HN 0.178 nan 8.290 nan 0.000 0.440 78 Y N 0.308 120.633 120.300 0.041 0.000 2.457 78 Y HA 0.462 5.012 4.550 -0.000 0.000 0.263 78 Y C 1.281 177.207 175.900 0.043 0.000 1.164 78 Y CA -0.031 58.103 58.100 0.058 0.000 1.274 78 Y CB -0.538 37.983 38.460 0.102 0.000 1.097 78 Y HN 0.316 nan 8.280 nan 0.000 0.523 79 A N 1.229 124.119 122.820 0.118 0.000 2.312 79 A HA -0.200 4.120 4.320 -0.000 0.000 0.286 79 A C -2.317 175.338 177.584 0.117 0.000 1.425 79 A CA -0.017 52.077 52.037 0.095 0.000 0.748 79 A CB -1.697 17.337 19.000 0.058 0.000 1.126 79 A HN 0.281 nan 8.150 nan 0.000 0.368 80 P HA 0.196 nan 4.420 nan 0.000 0.271 80 P C 0.042 177.409 177.300 0.112 0.000 1.218 80 P CA -0.062 63.099 63.100 0.100 0.000 0.780 80 P CB 0.821 32.545 31.700 0.041 0.000 0.901 81 D N 0.389 120.861 120.400 0.120 0.000 2.327 81 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 81 D C 0.247 176.711 176.300 0.274 0.000 0.989 81 D CA 0.771 54.881 54.000 0.182 0.000 0.873 81 D CB 0.875 41.780 40.800 0.175 0.000 0.955 81 D HN 0.110 nan 8.370 nan 0.000 0.515 82 V N 0.822 120.816 119.914 0.134 0.000 2.969 82 V HA 0.253 4.373 4.120 -0.000 0.000 0.304 82 V C -1.547 174.454 176.094 -0.155 0.000 1.192 82 V CA -0.677 61.607 62.300 -0.028 0.000 0.962 82 V CB 2.506 34.222 31.823 -0.179 0.000 1.045 82 V HN -0.274 nan 8.190 nan 0.000 0.428 83 V N 6.528 126.292 119.914 -0.250 0.000 2.398 83 V HA 0.587 4.707 4.120 -0.000 0.000 0.286 83 V C -0.331 175.619 176.094 -0.240 0.000 1.026 83 V CA -0.488 61.624 62.300 -0.314 0.000 0.868 83 V CB 1.767 33.254 31.823 -0.561 0.000 0.982 83 V HN 0.658 nan 8.190 nan 0.000 0.443 84 V N 6.440 126.227 119.914 -0.212 0.000 2.409 84 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 84 V C -0.175 175.864 176.094 -0.091 0.000 1.020 84 V CA -0.560 61.641 62.300 -0.166 0.000 0.848 84 V CB 1.710 33.375 31.823 -0.263 0.000 0.990 84 V HN 0.637 nan 8.190 nan 0.000 0.430 85 L N 4.587 125.809 121.223 -0.000 0.000 2.261 85 L HA 0.689 5.029 4.340 -0.000 0.000 0.289 85 L C 0.485 177.460 176.870 0.175 0.000 1.059 85 L CA -0.252 54.611 54.840 0.039 0.000 0.816 85 L CB 1.192 43.281 42.059 0.048 0.000 1.191 85 L HN 0.747 nan 8.230 nan 0.000 0.431 86 A N 2.840 125.764 122.820 0.173 0.000 2.938 86 A HA 0.609 4.929 4.320 -0.000 0.000 0.344 86 A C 0.858 178.546 177.584 0.174 0.000 1.142 86 A CA 0.138 52.307 52.037 0.220 0.000 0.841 86 A CB 0.345 19.465 19.000 0.200 0.000 1.083 86 A HN 0.980 nan 8.150 nan 0.000 0.479 87 G N 0.084 108.978 108.800 0.157 0.000 2.131 87 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.223 87 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.223 87 G C -0.079 174.921 174.900 0.168 0.000 0.990 87 G CA 0.056 45.233 45.100 0.130 0.000 0.671 87 G HN 1.137 nan 8.290 nan 0.000 0.521 88 F N 2.510 122.477 119.950 0.030 0.000 2.490 88 F HA 0.516 5.043 4.527 -0.000 0.000 0.357 88 F C 1.459 177.260 175.800 0.000 0.000 1.166 88 F CA -0.954 57.056 58.000 0.017 0.000 1.116 88 F CB 0.284 39.287 39.000 0.005 0.000 1.171 88 F HN 0.096 nan 8.300 nan 0.000 0.576 89 M N 6.335 125.738 119.600 -0.328 0.000 2.686 89 M HA 0.094 4.574 4.480 -0.000 0.000 0.216 89 M C 0.181 176.212 176.300 -0.449 0.000 1.221 89 M CA 0.472 55.594 55.300 -0.297 0.000 0.992 89 M CB -1.140 31.345 32.600 -0.191 0.000 1.739 89 M HN 0.494 nan 8.290 nan 0.000 0.461 90 R N 0.744 120.782 120.500 -0.769 0.000 2.575 90 R HA 0.543 4.883 4.340 -0.000 0.000 0.293 90 R C -1.053 175.063 176.300 -0.307 0.000 0.983 90 R CA -0.525 55.197 56.100 -0.629 0.000 0.887 90 R CB 1.945 31.694 30.300 -0.918 0.000 1.184 90 R HN 0.182 nan 8.270 nan 0.000 0.445 91 I N 5.647 126.115 120.570 -0.169 0.000 2.556 91 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 91 I C 0.113 176.201 176.117 -0.049 0.000 1.114 91 I CA -0.157 61.106 61.300 -0.062 0.000 1.418 91 I CB 0.770 38.740 38.000 -0.050 0.000 1.394 91 I HN 0.432 nan 8.210 nan 0.000 0.552 92 L N 5.871 127.083 121.223 -0.019 0.000 2.325 92 L HA 0.308 4.648 4.340 -0.000 0.000 0.279 92 L C 0.670 177.551 176.870 0.018 0.000 1.054 92 L CA -0.530 54.259 54.840 -0.085 0.000 0.804 92 L CB 1.469 43.361 42.059 -0.279 0.000 1.200 92 L HN 0.680 nan 8.230 nan 0.000 0.436 93 S N 1.591 117.326 115.700 0.059 0.000 2.584 93 S HA 0.207 4.677 4.470 -0.000 0.000 0.270 93 S C -1.949 172.749 174.600 0.164 0.000 1.346 93 S CA -0.999 57.265 58.200 0.107 0.000 1.018 93 S CB 0.852 64.121 63.200 0.114 0.000 0.899 93 S HN 0.427 nan 8.310 nan 0.000 0.542 94 P HA -0.073 nan 4.420 nan 0.000 0.216 94 P C 1.602 178.989 177.300 0.144 0.000 1.150 94 P CA 1.828 65.004 63.100 0.126 0.000 0.837 94 P CB -0.216 31.535 31.700 0.085 0.000 0.786 95 A N -1.023 121.880 122.820 0.138 0.000 1.883 95 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 95 A C 2.125 179.803 177.584 0.156 0.000 1.186 95 A CA 1.593 53.700 52.037 0.117 0.000 0.624 95 A CB -1.843 17.213 19.000 0.093 0.000 0.822 95 A HN 0.145 nan 8.150 nan 0.000 0.444 96 F N 0.718 120.711 119.950 0.072 0.000 2.102 96 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 96 F C 2.308 178.218 175.800 0.183 0.000 1.105 96 F CA 1.884 59.957 58.000 0.121 0.000 1.239 96 F CB -0.450 38.635 39.000 0.142 0.000 0.991 96 F HN 0.020 nan 8.300 nan 0.000 0.474 97 V N -0.657 119.564 119.914 0.511 0.000 2.392 97 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 97 V C 2.667 178.890 176.094 0.215 0.000 1.059 97 V CA 2.022 64.551 62.300 0.381 0.000 1.051 97 V CB -1.078 30.902 31.823 0.262 0.000 0.658 97 V HN 0.519 nan 8.190 nan 0.000 0.455 98 S N -1.094 114.691 115.700 0.142 0.000 2.355 98 S HA -0.267 4.203 4.470 -0.000 0.000 0.222 98 S C 2.150 176.733 174.600 -0.029 0.000 1.031 98 S CA 1.530 59.766 58.200 0.059 0.000 0.993 98 S CB -0.549 62.681 63.200 0.049 0.000 0.859 98 S HN 0.765 nan 8.310 nan 0.000 0.453 99 H N -1.035 117.904 119.070 -0.219 0.000 2.457 99 H HA -0.091 4.465 4.556 0.000 0.000 0.297 99 H C 0.233 175.182 175.328 -0.633 0.000 1.092 99 H CA 1.549 57.306 56.048 -0.485 0.000 1.309 99 H CB -0.003 29.315 29.762 -0.740 0.000 1.382 99 H HN 0.555 nan 8.280 nan 0.000 0.535 100 Y N -0.178 120.061 120.300 -0.101 0.000 2.696 100 Y HA 0.409 4.959 4.550 -0.000 0.000 0.260 100 Y C 0.820 176.723 175.900 0.004 0.000 1.165 100 Y CA -0.051 57.997 58.100 -0.087 0.000 1.189 100 Y CB -0.071 38.339 38.460 -0.083 0.000 1.180 100 Y HN 0.142 nan 8.280 nan 0.000 0.538 101 A N 0.364 123.235 122.820 0.086 0.000 2.587 101 A HA 0.342 4.662 4.320 -0.000 0.000 0.235 101 A C 1.777 179.426 177.584 0.109 0.000 1.044 101 A CA 1.262 53.357 52.037 0.097 0.000 0.754 101 A CB -0.629 18.395 19.000 0.040 0.000 0.968 101 A HN 1.116 nan 8.150 nan 0.000 0.509 102 G N 1.850 110.719 108.800 0.115 0.000 2.257 102 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.267 102 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.267 102 G C 0.672 175.766 174.900 0.325 0.000 0.984 102 G CA 1.062 46.224 45.100 0.102 0.000 0.626 102 G HN 1.756 nan 8.290 nan 0.000 0.540 103 R N -1.199 119.469 120.500 0.279 0.000 2.642 103 R HA 0.673 5.013 4.340 -0.000 0.000 0.435 103 R C -0.201 176.116 176.300 0.028 0.000 1.046 103 R CA -0.574 55.642 56.100 0.194 0.000 1.103 103 R CB 0.347 30.830 30.300 0.305 0.000 1.425 103 R HN 0.469 nan 8.270 nan 0.000 0.586 104 L N 1.559 122.851 121.223 0.115 0.000 2.343 104 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 104 L C -1.422 175.462 176.870 0.024 0.000 0.996 104 L CA -0.921 53.956 54.840 0.060 0.000 0.831 104 L CB 1.639 43.818 42.059 0.199 0.000 1.232 104 L HN 0.181 nan 8.230 nan 0.000 0.413 105 L N 4.144 125.305 121.223 -0.103 0.000 2.319 105 L HA 0.680 5.020 4.340 -0.000 0.000 0.267 105 L C -0.684 176.127 176.870 -0.098 0.000 1.011 105 L CA -0.801 53.948 54.840 -0.152 0.000 0.818 105 L CB 2.201 44.142 42.059 -0.196 0.000 1.316 105 L HN 0.705 nan 8.230 nan 0.000 0.432 106 N N 0.980 119.530 118.700 -0.249 0.000 2.494 106 N HA 0.532 5.272 4.740 -0.000 0.000 0.270 106 N C -1.792 173.462 175.510 -0.427 0.000 1.285 106 N CA -0.562 52.334 53.050 -0.256 0.000 0.812 106 N CB 2.458 40.763 38.487 -0.304 0.000 1.557 106 N HN 0.620 nan 8.380 nan 0.000 0.487 107 I N 2.003 122.345 120.570 -0.380 0.000 2.448 107 I HA 0.323 4.493 4.170 -0.000 0.000 0.281 107 I C -1.202 174.839 176.117 -0.127 0.000 1.027 107 I CA -0.674 60.353 61.300 -0.454 0.000 1.111 107 I CB 0.397 37.809 38.000 -0.980 0.000 1.236 107 I HN 0.730 nan 8.210 nan 0.000 0.452 108 H N 9.220 128.253 119.070 -0.062 0.000 2.562 108 H HA 0.418 4.974 4.556 -0.000 0.000 0.314 108 H C -2.050 173.242 175.328 -0.059 0.000 1.079 108 H CA -2.017 54.027 56.048 -0.006 0.000 1.349 108 H CB 1.420 31.230 29.762 0.080 0.000 1.432 108 H HN 0.310 nan 8.280 nan 0.000 0.479 109 P HA -0.011 nan 4.420 nan 0.000 0.286 109 P C -1.015 176.035 177.300 -0.417 0.000 1.577 109 P CA 0.274 63.112 63.100 -0.436 0.000 0.805 109 P CB -0.298 31.152 31.700 -0.417 0.000 1.706 110 S N -0.822 114.719 115.700 -0.265 0.000 2.615 110 S HA 0.389 4.859 4.470 -0.000 0.000 0.269 110 S C -0.717 173.913 174.600 0.049 0.000 1.161 110 S CA -0.945 57.254 58.200 -0.002 0.000 0.817 110 S CB 0.775 64.126 63.200 0.252 0.000 1.131 110 S HN -0.043 nan 8.310 nan 0.000 0.467 111 L N 2.371 123.632 121.223 0.064 0.000 2.387 111 L HA 0.335 4.675 4.340 -0.000 0.000 0.267 111 L C -0.187 176.683 176.870 0.001 0.000 1.197 111 L CA -0.479 54.372 54.840 0.018 0.000 1.070 111 L CB -0.481 41.584 42.059 0.009 0.000 1.349 111 L HN 0.548 nan 8.230 nan 0.000 0.422 112 L N 4.753 125.990 121.223 0.024 0.000 2.529 112 L HA -0.016 4.324 4.340 -0.000 0.000 0.287 112 L C -0.638 176.192 176.870 -0.066 0.000 1.241 112 L CA -0.778 54.042 54.840 -0.034 0.000 0.857 112 L CB 0.304 42.324 42.059 -0.065 0.000 1.113 112 L HN 0.386 nan 8.230 nan 0.000 0.504 113 P HA -0.068 nan 4.420 nan 0.000 0.242 113 P C -0.178 177.035 177.300 -0.145 0.000 1.197 113 P CA 0.607 63.638 63.100 -0.115 0.000 0.765 113 P CB 0.139 31.778 31.700 -0.101 0.000 0.936 114 K N 0.816 121.100 120.400 -0.193 0.000 2.412 114 K HA 0.007 4.327 4.320 -0.000 0.000 0.281 114 K C -0.104 176.329 176.600 -0.279 0.000 1.027 114 K CA -0.219 55.814 56.287 -0.423 0.000 0.989 114 K CB -0.087 32.070 32.500 -0.571 0.000 0.935 114 K HN 0.066 nan 8.250 nan 0.000 0.475 115 Y N -1.999 118.333 120.300 0.054 0.000 3.057 115 Y HA -0.175 4.376 4.550 0.001 0.000 0.192 115 Y C -2.290 173.699 175.900 0.149 0.000 1.448 115 Y CA -0.659 57.495 58.100 0.090 0.000 1.065 115 Y CB -2.772 35.749 38.460 0.102 0.000 1.369 115 Y HN 0.555 nan 8.280 nan 0.000 0.460 116 P HA 0.472 nan 4.420 nan 0.000 0.272 116 P C 0.992 178.339 177.300 0.077 0.000 1.240 116 P CA 1.265 64.322 63.100 -0.071 0.000 0.791 116 P CB 1.038 32.672 31.700 -0.110 0.000 0.978 117 G N -0.527 108.301 108.800 0.047 0.000 2.660 117 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 117 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 117 G C -0.869 174.154 174.900 0.205 0.000 1.345 117 G CA -0.734 44.440 45.100 0.123 0.000 0.877 117 G HN 0.519 nan 8.290 nan 0.000 0.549 118 L N -0.591 120.692 121.223 0.100 0.000 2.468 118 L HA 0.621 4.961 4.340 -0.000 0.000 0.254 118 L C 1.260 178.141 176.870 0.018 0.000 1.171 118 L CA -0.088 54.742 54.840 -0.016 0.000 0.809 118 L CB 0.449 42.447 42.059 -0.102 0.000 1.155 118 L HN 0.924 nan 8.230 nan 0.000 0.473 119 H N -1.977 117.062 119.070 -0.052 0.000 2.826 119 H HA -0.178 4.377 4.556 -0.000 0.000 0.306 119 H C 1.271 176.503 175.328 -0.160 0.000 1.235 119 H CA 0.551 56.548 56.048 -0.086 0.000 1.150 119 H CB -1.641 28.081 29.762 -0.067 0.000 1.409 119 H HN 0.890 nan 8.280 nan 0.000 0.420 120 T N -3.775 110.671 114.554 -0.181 0.000 2.614 120 T HA -0.285 4.065 4.350 -0.000 0.000 0.263 120 T C 1.843 176.363 174.700 -0.300 0.000 1.055 120 T CA 1.727 63.686 62.100 -0.236 0.000 1.162 120 T CB -0.170 68.526 68.868 -0.286 0.000 0.863 120 T HN 0.650 nan 8.240 nan 0.000 0.414 121 H N 1.560 120.584 119.070 -0.076 0.000 2.321 121 H HA -0.091 4.465 4.556 -0.000 0.000 0.295 121 H C 2.614 177.790 175.328 -0.253 0.000 1.102 121 H CA 2.054 57.992 56.048 -0.182 0.000 1.266 121 H CB -0.552 29.187 29.762 -0.038 0.000 1.363 121 H HN 0.428 nan 8.280 nan 0.000 0.492 122 R N 1.085 121.562 120.500 -0.038 0.000 2.080 122 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 122 R C 2.385 178.562 176.300 -0.206 0.000 1.137 122 R CA 1.857 57.905 56.100 -0.086 0.000 0.943 122 R CB -0.007 30.274 30.300 -0.032 0.000 0.846 122 R HN 0.471 nan 8.270 nan 0.000 0.431 123 Q N -0.133 119.466 119.800 -0.333 0.000 2.030 123 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 123 Q C 2.257 177.922 176.000 -0.558 0.000 0.986 123 Q CA 1.763 57.254 55.803 -0.521 0.000 0.843 123 Q CB -0.328 27.855 28.738 -0.925 0.000 0.904 123 Q HN 0.467 nan 8.270 nan 0.000 0.420 124 A N 0.924 123.339 122.820 -0.675 0.000 1.903 124 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 124 A C 2.087 179.540 177.584 -0.219 0.000 1.191 124 A CA 1.590 53.410 52.037 -0.362 0.000 0.638 124 A CB -0.662 17.971 19.000 -0.611 0.000 0.823 124 A HN 0.292 nan 8.150 nan 0.000 0.451 125 L N -0.879 120.207 121.223 -0.228 0.000 2.131 125 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 125 L C 2.342 179.155 176.870 -0.095 0.000 1.087 125 L CA 2.071 56.831 54.840 -0.132 0.000 0.767 125 L CB -0.361 41.633 42.059 -0.108 0.000 0.917 125 L HN 0.567 nan 8.230 nan 0.000 0.441 126 E N -1.008 119.126 120.200 -0.111 0.000 2.285 126 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 126 E C 1.264 177.832 176.600 -0.053 0.000 0.997 126 E CA 0.578 56.932 56.400 -0.077 0.000 0.845 126 E CB 0.189 29.838 29.700 -0.085 0.000 0.782 126 E HN 0.464 nan 8.360 nan 0.000 0.491 127 N N -0.514 118.155 118.700 -0.052 0.000 2.422 127 N HA 0.050 4.790 4.740 -0.000 0.000 0.181 127 N C 0.433 175.950 175.510 0.010 0.000 1.080 127 N CA 0.872 53.924 53.050 0.003 0.000 0.893 127 N CB 0.983 39.513 38.487 0.072 0.000 0.973 127 N HN 0.209 nan 8.380 nan 0.000 0.456 128 G N 0.853 109.647 108.800 -0.009 0.000 2.248 128 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.263 128 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.263 128 G C -1.080 173.823 174.900 0.005 0.000 1.082 128 G CA -0.289 44.808 45.100 -0.005 0.000 0.863 128 G HN 0.188 nan 8.290 nan 0.000 0.495 129 D N -0.119 120.289 120.400 0.013 0.000 2.302 129 D HA 0.440 5.080 4.640 -0.000 0.000 0.248 129 D C 1.192 177.486 176.300 -0.011 0.000 1.094 129 D CA -0.292 53.724 54.000 0.027 0.000 0.897 129 D CB 0.992 41.841 40.800 0.082 0.000 1.200 129 D HN 0.229 nan 8.370 nan 0.000 0.429 130 E N 0.254 120.441 120.200 -0.021 0.000 2.489 130 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 130 E C 0.004 176.546 176.600 -0.096 0.000 1.057 130 E CA 0.138 56.496 56.400 -0.069 0.000 0.866 130 E CB 0.188 29.857 29.700 -0.052 0.000 0.916 130 E HN 0.491 nan 8.360 nan 0.000 0.500 131 E N -0.150 120.032 120.200 -0.029 0.000 2.311 131 E HA 0.302 4.652 4.350 -0.000 0.000 0.281 131 E C -1.498 175.168 176.600 0.110 0.000 0.905 131 E CA -0.687 55.712 56.400 -0.003 0.000 0.778 131 E CB 0.923 30.616 29.700 -0.011 0.000 1.240 131 E HN 0.041 nan 8.360 nan 0.000 0.410 132 H N 2.280 121.337 119.070 -0.022 0.000 2.907 132 H HA 0.914 5.470 4.556 -0.000 0.000 0.361 132 H C -0.469 174.867 175.328 0.013 0.000 1.194 132 H CA 0.438 56.500 56.048 0.023 0.000 1.152 132 H CB 2.164 31.950 29.762 0.040 0.000 1.867 132 H HN 0.738 nan 8.280 nan 0.000 0.561 133 G N -0.319 108.168 108.800 -0.523 0.000 2.435 133 G HA2 0.398 4.358 3.960 -0.000 0.000 0.296 133 G HA3 0.398 4.358 3.960 -0.000 0.000 0.296 133 G C -1.304 173.364 174.900 -0.387 0.000 1.240 133 G CA -0.011 44.868 45.100 -0.369 0.000 0.872 133 G HN 0.701 nan 8.290 nan 0.000 0.480 134 T N -1.016 113.416 114.554 -0.203 0.000 2.906 134 T HA 0.722 5.072 4.350 -0.000 0.000 0.295 134 T C -1.153 173.499 174.700 -0.080 0.000 1.075 134 T CA -0.170 61.834 62.100 -0.160 0.000 1.005 134 T CB 1.655 70.426 68.868 -0.161 0.000 1.136 134 T HN 0.960 nan 8.240 nan 0.000 0.498 135 S N 1.733 117.411 115.700 -0.036 0.000 2.672 135 S HA 0.531 5.001 4.470 -0.000 0.000 0.291 135 S C -0.836 173.779 174.600 0.024 0.000 1.145 135 S CA -0.642 57.571 58.200 0.023 0.000 1.013 135 S CB 1.503 64.752 63.200 0.081 0.000 1.017 135 S HN 0.668 nan 8.310 nan 0.000 0.487 136 V N 4.697 124.585 119.914 -0.044 0.000 2.465 136 V HA 0.585 4.705 4.120 -0.000 0.000 0.279 136 V C -0.071 176.018 176.094 -0.009 0.000 1.045 136 V CA -0.301 61.913 62.300 -0.144 0.000 0.938 136 V CB 0.476 32.198 31.823 -0.169 0.000 0.986 136 V HN 1.073 nan 8.190 nan 0.000 0.467 137 H N 2.136 121.148 119.070 -0.098 0.000 3.017 137 H HA 0.651 5.207 4.556 0.000 0.000 0.346 137 H C -1.423 173.861 175.328 -0.073 0.000 1.286 137 H CA -1.115 54.897 56.048 -0.060 0.000 1.120 137 H CB 0.826 30.601 29.762 0.021 0.000 1.860 137 H HN 0.295 nan 8.280 nan 0.000 0.542 138 F N 1.215 121.269 119.950 0.173 0.000 2.484 138 F HA 0.320 4.847 4.527 -0.001 0.000 0.360 138 F C 0.245 176.182 175.800 0.227 0.000 1.101 138 F CA -0.308 57.769 58.000 0.128 0.000 1.251 138 F CB 0.989 40.090 39.000 0.168 0.000 1.132 138 F HN 0.339 nan 8.300 nan 0.000 0.570 139 V N 3.624 123.723 119.914 0.309 0.000 2.498 139 V HA 0.337 4.457 4.120 -0.000 0.000 0.279 139 V C 0.279 176.537 176.094 0.273 0.000 1.048 139 V CA -0.116 62.354 62.300 0.284 0.000 0.967 139 V CB 1.106 33.041 31.823 0.186 0.000 0.988 139 V HN 0.861 nan 8.190 nan 0.000 0.473 140 T N 2.139 116.836 114.554 0.238 0.000 2.858 140 T HA 0.267 4.617 4.350 -0.000 0.000 0.285 140 T C 0.764 175.549 174.700 0.143 0.000 1.052 140 T CA -0.536 61.666 62.100 0.171 0.000 1.009 140 T CB 1.567 70.517 68.868 0.137 0.000 1.241 140 T HN 0.710 nan 8.240 nan 0.000 0.542 141 D N 0.978 121.445 120.400 0.110 0.000 2.178 141 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 141 D C 0.461 176.800 176.300 0.064 0.000 0.974 141 D CA 0.825 54.880 54.000 0.091 0.000 0.841 141 D CB 0.177 41.022 40.800 0.075 0.000 0.953 141 D HN 0.587 nan 8.370 nan 0.000 0.478 142 E N 1.877 122.107 120.200 0.050 0.000 2.328 142 E HA 0.050 4.400 4.350 -0.000 0.000 0.265 142 E C 0.217 176.819 176.600 0.004 0.000 1.057 142 E CA -0.444 55.967 56.400 0.018 0.000 0.916 142 E CB 1.129 30.830 29.700 0.003 0.000 0.993 142 E HN 0.002 nan 8.360 nan 0.000 0.446 143 L N 5.373 126.591 121.223 -0.007 0.000 2.852 143 L HA -0.153 4.187 4.340 -0.000 0.000 0.281 143 L C -0.155 176.654 176.870 -0.102 0.000 1.110 143 L CA 0.965 55.789 54.840 -0.026 0.000 1.030 143 L CB -0.891 41.150 42.059 -0.030 0.000 1.405 143 L HN 0.520 nan 8.230 nan 0.000 0.464 144 D N 2.424 122.755 120.400 -0.115 0.000 2.751 144 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 144 D C 1.083 177.156 176.300 -0.378 0.000 1.149 144 D CA 1.054 54.837 54.000 -0.362 0.000 0.682 144 D CB -1.256 39.215 40.800 -0.549 0.000 1.068 144 D HN 0.797 nan 8.370 nan 0.000 0.429 145 G N -0.531 108.143 108.800 -0.210 0.000 2.833 145 G HA2 0.344 4.304 3.960 -0.000 0.000 0.210 145 G HA3 0.344 4.304 3.960 -0.000 0.000 0.210 145 G C 1.025 175.866 174.900 -0.098 0.000 1.139 145 G CA 0.382 45.399 45.100 -0.140 0.000 0.771 145 G HN 0.529 nan 8.290 nan 0.000 0.535 146 G N 0.655 109.423 108.800 -0.054 0.000 2.732 146 G HA2 0.370 4.330 3.960 -0.000 0.000 0.244 146 G HA3 0.370 4.330 3.960 -0.000 0.000 0.244 146 G C -2.488 172.479 174.900 0.112 0.000 1.226 146 G CA -0.637 44.533 45.100 0.118 0.000 0.860 146 G HN 0.047 nan 8.290 nan 0.000 0.583 147 P HA 0.119 nan 4.420 nan 0.000 0.261 147 P C -0.004 177.461 177.300 0.275 0.000 1.203 147 P CA -0.266 62.968 63.100 0.223 0.000 0.767 147 P CB 0.697 32.568 31.700 0.284 0.000 0.785 148 V N 5.857 125.863 119.914 0.154 0.000 2.572 148 V HA 0.021 4.141 4.120 -0.000 0.000 0.291 148 V C 1.713 177.907 176.094 0.167 0.000 1.039 148 V CA 0.655 63.047 62.300 0.153 0.000 1.055 148 V CB 0.469 32.334 31.823 0.071 0.000 0.969 148 V HN 0.525 nan 8.190 nan 0.000 0.482 149 I N 4.087 124.751 120.570 0.156 0.000 2.810 149 I HA 0.241 4.411 4.170 -0.000 0.000 0.262 149 I C 0.067 176.326 176.117 0.238 0.000 1.131 149 I CA 0.844 62.255 61.300 0.187 0.000 1.453 149 I CB 0.404 38.462 38.000 0.096 0.000 1.161 149 I HN 0.419 nan 8.210 nan 0.000 0.444 150 L N 0.348 121.669 121.223 0.164 0.000 2.592 150 L HA 0.407 4.747 4.340 -0.000 0.000 0.258 150 L C -1.665 175.252 176.870 0.079 0.000 0.926 150 L CA -0.183 54.759 54.840 0.171 0.000 0.885 150 L CB 1.936 44.104 42.059 0.182 0.000 1.380 150 L HN 0.027 nan 8.230 nan 0.000 0.415 151 Q N 2.547 122.390 119.800 0.073 0.000 2.399 151 Q HA 0.923 5.263 4.340 -0.000 0.000 0.276 151 Q C -1.240 174.770 176.000 0.017 0.000 1.098 151 Q CA -0.968 54.849 55.803 0.023 0.000 0.827 151 Q CB 2.532 31.280 28.738 0.016 0.000 1.386 151 Q HN 0.802 nan 8.270 nan 0.000 0.443 152 A N 1.995 124.804 122.820 -0.018 0.000 2.410 152 A HA 0.425 4.745 4.320 -0.000 0.000 0.289 152 A C -0.817 176.743 177.584 -0.040 0.000 1.200 152 A CA -0.702 51.323 52.037 -0.019 0.000 0.751 152 A CB 0.602 19.581 19.000 -0.034 0.000 1.161 152 A HN 0.561 nan 8.150 nan 0.000 0.459 153 K N 0.506 120.893 120.400 -0.022 0.000 2.138 153 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 153 K C -0.830 175.752 176.600 -0.031 0.000 1.015 153 K CA -0.362 55.908 56.287 -0.029 0.000 0.917 153 K CB 1.460 33.951 32.500 -0.014 0.000 1.021 153 K HN 0.346 nan 8.250 nan 0.000 0.485 154 V N 3.312 123.207 119.914 -0.032 0.000 2.697 154 V HA 0.211 4.331 4.120 -0.000 0.000 0.300 154 V C -2.391 173.671 176.094 -0.053 0.000 1.115 154 V CA -1.763 60.519 62.300 -0.029 0.000 0.912 154 V CB 2.239 34.044 31.823 -0.029 0.000 1.024 154 V HN 0.736 nan 8.190 nan 0.000 0.431 155 P HA 0.190 nan 4.420 nan 0.000 0.271 155 P C -0.919 176.121 177.300 -0.432 0.000 1.216 155 P CA 0.092 63.004 63.100 -0.313 0.000 0.776 155 P CB 1.454 32.945 31.700 -0.349 0.000 0.881 156 V N 4.422 124.019 119.914 -0.528 0.000 2.378 156 V HA 0.338 4.458 4.120 -0.000 0.000 0.288 156 V C -0.093 175.688 176.094 -0.521 0.000 1.016 156 V CA -0.277 61.798 62.300 -0.376 0.000 0.840 156 V CB 0.399 32.127 31.823 -0.158 0.000 0.994 156 V HN 0.359 nan 8.190 nan 0.000 0.431 157 F N 2.164 122.123 119.950 0.015 0.000 2.507 157 F HA 0.767 5.295 4.527 0.000 0.000 0.327 157 F C 0.786 176.588 175.800 0.002 0.000 1.068 157 F CA -1.024 56.981 58.000 0.008 0.000 0.965 157 F CB 1.373 40.377 39.000 0.007 0.000 1.192 157 F HN 0.527 nan 8.300 nan 0.000 0.476 158 A N 0.961 123.908 122.820 0.213 0.000 2.546 158 A HA 0.434 4.754 4.320 -0.000 0.000 0.243 158 A C 1.143 178.784 177.584 0.096 0.000 1.063 158 A CA 0.898 53.000 52.037 0.109 0.000 0.757 158 A CB -0.871 18.178 19.000 0.083 0.000 0.991 158 A HN 1.604 nan 8.150 nan 0.000 0.503 159 G N 1.876 110.711 108.800 0.059 0.000 2.259 159 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 159 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 159 G C -0.084 174.841 174.900 0.042 0.000 1.001 159 G CA 0.131 45.258 45.100 0.044 0.000 0.627 159 G HN 0.781 nan 8.290 nan 0.000 0.501 160 D N 2.223 122.659 120.400 0.060 0.000 2.383 160 D HA 0.476 5.116 4.640 -0.000 0.000 0.252 160 D C 1.221 177.527 176.300 0.011 0.000 1.166 160 D CA 0.889 54.915 54.000 0.043 0.000 0.879 160 D CB 1.476 42.309 40.800 0.055 0.000 1.164 160 D HN 0.604 nan 8.370 nan 0.000 0.462 161 S N 2.183 117.882 115.700 -0.001 0.000 2.661 161 S HA 0.121 4.591 4.470 -0.000 0.000 0.265 161 S C 1.153 175.734 174.600 -0.032 0.000 1.225 161 S CA -0.587 57.604 58.200 -0.016 0.000 0.986 161 S CB 1.391 64.580 63.200 -0.017 0.000 1.008 161 S HN 0.290 nan 8.310 nan 0.000 0.565 162 E N 0.964 121.141 120.200 -0.039 0.000 2.106 162 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 162 E C 1.472 178.011 176.600 -0.102 0.000 0.984 162 E CA 1.196 57.563 56.400 -0.055 0.000 0.806 162 E CB -0.500 29.182 29.700 -0.029 0.000 0.750 162 E HN 0.660 nan 8.360 nan 0.000 0.458 163 D N 0.989 121.341 120.400 -0.080 0.000 2.183 163 D HA -0.108 4.532 4.640 -0.000 0.000 0.203 163 D C 1.387 177.631 176.300 -0.093 0.000 0.969 163 D CA 0.598 54.540 54.000 -0.097 0.000 0.842 163 D CB -0.079 40.685 40.800 -0.060 0.000 0.957 163 D HN 0.156 nan 8.370 nan 0.000 0.484 164 D N 1.122 121.487 120.400 -0.058 0.000 2.092 164 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 164 D C 2.215 178.489 176.300 -0.044 0.000 0.994 164 D CA 0.444 54.422 54.000 -0.036 0.000 0.828 164 D CB -0.206 40.590 40.800 -0.007 0.000 0.963 164 D HN 0.235 nan 8.370 nan 0.000 0.450 165 I N 0.816 121.358 120.570 -0.047 0.000 2.394 165 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 165 I C 1.916 177.983 176.117 -0.083 0.000 1.136 165 I CA 1.061 62.349 61.300 -0.021 0.000 1.425 165 I CB 0.019 38.036 38.000 0.030 0.000 1.079 165 I HN -0.078 nan 8.210 nan 0.000 0.425 166 T N 1.126 115.530 114.554 -0.250 0.000 2.708 166 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 166 T C 1.889 176.453 174.700 -0.226 0.000 1.037 166 T CA 1.491 63.305 62.100 -0.477 0.000 1.146 166 T CB -0.327 68.188 68.868 -0.587 0.000 0.865 166 T HN 0.547 nan 8.240 nan 0.000 0.435 167 A N 1.133 123.864 122.820 -0.147 0.000 2.015 167 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 167 A C 2.259 179.789 177.584 -0.091 0.000 1.163 167 A CA 1.339 53.316 52.037 -0.100 0.000 0.646 167 A CB -0.466 18.496 19.000 -0.063 0.000 0.806 167 A HN 0.396 nan 8.150 nan 0.000 0.448 168 R N -0.465 119.992 120.500 -0.072 0.000 2.073 168 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 168 R C 1.827 178.084 176.300 -0.071 0.000 1.120 168 R CA 1.543 57.614 56.100 -0.048 0.000 0.967 168 R CB -0.254 30.038 30.300 -0.013 0.000 0.862 168 R HN 0.291 nan 8.270 nan 0.000 0.436 169 V N 1.057 120.924 119.914 -0.078 0.000 2.358 169 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 169 V C 2.439 178.447 176.094 -0.143 0.000 1.047 169 V CA 1.922 64.164 62.300 -0.096 0.000 1.035 169 V CB -0.585 31.203 31.823 -0.057 0.000 0.658 169 V HN 0.456 nan 8.190 nan 0.000 0.452 170 Q N -0.167 119.527 119.800 -0.176 0.000 2.077 170 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 170 Q C 2.289 177.964 176.000 -0.542 0.000 0.989 170 Q CA 2.435 58.042 55.803 -0.326 0.000 0.853 170 Q CB -0.246 28.331 28.738 -0.269 0.000 0.907 170 Q HN 0.660 nan 8.270 nan 0.000 0.418 171 T N 0.894 115.254 114.554 -0.323 0.000 2.759 171 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 171 T C 1.689 176.305 174.700 -0.140 0.000 1.042 171 T CA 1.321 63.294 62.100 -0.213 0.000 1.140 171 T CB -0.108 68.711 68.868 -0.081 0.000 0.864 171 T HN 0.308 nan 8.240 nan 0.000 0.455 172 Q N 0.972 120.697 119.800 -0.124 0.000 2.083 172 Q HA -0.020 4.320 4.340 -0.000 0.000 0.198 172 Q C 2.320 178.281 176.000 -0.066 0.000 0.969 172 Q CA 1.175 56.935 55.803 -0.072 0.000 0.838 172 Q CB -0.370 28.327 28.738 -0.069 0.000 0.900 172 Q HN 0.656 nan 8.270 nan 0.000 0.436 173 E N 0.011 120.143 120.200 -0.114 0.000 2.130 173 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 173 E C 1.766 178.427 176.600 0.101 0.000 0.998 173 E CA 0.986 57.352 56.400 -0.058 0.000 0.806 173 E CB -0.225 29.422 29.700 -0.089 0.000 0.738 173 E HN 0.625 nan 8.360 nan 0.000 0.459 174 H N -0.804 118.274 119.070 0.014 0.000 2.521 174 H HA 0.031 4.587 4.556 -0.000 0.000 0.286 174 H C 1.896 177.228 175.328 0.006 0.000 1.034 174 H CA 0.249 56.311 56.048 0.024 0.000 1.278 174 H CB 0.225 29.995 29.762 0.015 0.000 1.386 174 H HN 0.170 nan 8.280 nan 0.000 0.567 175 A N 1.174 124.057 122.820 0.106 0.000 1.887 175 A HA 0.011 4.331 4.320 -0.000 0.000 0.210 175 A C 2.237 179.813 177.584 -0.014 0.000 1.221 175 A CA 0.506 52.564 52.037 0.035 0.000 0.635 175 A CB -0.339 18.672 19.000 0.017 0.000 0.881 175 A HN 0.445 nan 8.150 nan 0.000 0.456 176 I N -4.454 116.105 120.570 -0.019 0.000 2.876 176 I HA -0.015 4.155 4.170 -0.000 0.000 0.264 176 I C 2.255 178.349 176.117 -0.039 0.000 1.204 176 I CA 1.107 62.360 61.300 -0.078 0.000 1.485 176 I CB -0.336 37.622 38.000 -0.070 0.000 1.103 176 I HN 0.218 nan 8.210 nan 0.000 0.446 177 Y N 2.795 123.020 120.300 -0.124 0.000 2.153 177 Y HA 0.098 4.648 4.550 -0.000 0.000 0.289 177 Y C -0.384 175.419 175.900 -0.162 0.000 1.127 177 Y CA 0.617 58.638 58.100 -0.132 0.000 1.131 177 Y CB -1.851 36.566 38.460 -0.071 0.000 0.995 177 Y HN 0.165 nan 8.280 nan 0.000 0.505 178 P HA -0.177 nan 4.420 nan 0.000 0.218 178 P C 1.881 179.065 177.300 -0.193 0.000 1.148 178 P CA 1.332 64.347 63.100 -0.142 0.000 0.822 178 P CB -0.120 31.525 31.700 -0.091 0.000 0.784 179 L N -0.564 120.506 121.223 -0.254 0.000 2.005 179 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 179 L C 2.151 178.553 176.870 -0.781 0.000 1.072 179 L CA 1.881 56.425 54.840 -0.494 0.000 0.744 179 L CB -1.198 40.530 42.059 -0.551 0.000 0.895 179 L HN -0.192 nan 8.230 nan 0.000 0.433 180 V N -0.015 119.529 119.914 -0.616 0.000 2.392 180 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 180 V C 2.524 178.561 176.094 -0.096 0.000 1.059 180 V CA 2.171 64.224 62.300 -0.411 0.000 1.051 180 V CB -0.521 31.225 31.823 -0.129 0.000 0.658 180 V HN 0.445 nan 8.190 nan 0.000 0.455 181 I N 0.906 121.396 120.570 -0.133 0.000 2.286 181 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 181 I C 2.669 178.825 176.117 0.064 0.000 1.115 181 I CA 1.760 63.024 61.300 -0.059 0.000 1.392 181 I CB -0.481 37.397 38.000 -0.203 0.000 1.065 181 I HN 0.499 nan 8.210 nan 0.000 0.418 182 S N 0.206 115.892 115.700 -0.023 0.000 2.382 182 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 182 S C 1.782 176.512 174.600 0.217 0.000 1.027 182 S CA 0.576 58.807 58.200 0.052 0.000 0.991 182 S CB -0.644 62.547 63.200 -0.015 0.000 0.823 182 S HN 0.434 nan 8.310 nan 0.000 0.469 183 W N 1.105 122.446 121.300 0.069 0.000 2.358 183 W HA 0.103 4.764 4.660 0.001 0.000 0.303 183 W C 2.163 178.750 176.519 0.115 0.000 1.208 183 W CA -0.237 57.151 57.345 0.071 0.000 1.274 183 W CB -1.552 27.948 29.460 0.066 0.000 1.138 183 W HN 0.380 nan 8.180 nan 0.000 0.515 184 F N 1.164 121.276 119.950 0.270 0.000 2.102 184 F HA -0.098 4.428 4.527 -0.001 0.000 0.298 184 F C 2.393 178.271 175.800 0.129 0.000 1.105 184 F CA 2.429 60.544 58.000 0.190 0.000 1.239 184 F CB -0.788 38.293 39.000 0.135 0.000 0.991 184 F HN -0.164 nan 8.300 nan 0.000 0.474 185 A N -0.421 122.533 122.820 0.224 0.000 1.978 185 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 185 A C 1.530 179.122 177.584 0.013 0.000 1.170 185 A CA 1.944 54.039 52.037 0.097 0.000 0.636 185 A CB -0.821 18.245 19.000 0.111 0.000 0.810 185 A HN 0.469 nan 8.150 nan 0.000 0.448 186 D N -0.952 119.475 120.400 0.045 0.000 2.325 186 D HA 0.279 4.919 4.640 -0.000 0.000 0.225 186 D C 1.265 177.548 176.300 -0.029 0.000 1.096 186 D CA 0.839 54.852 54.000 0.021 0.000 0.844 186 D CB -0.268 40.570 40.800 0.064 0.000 0.925 186 D HN 0.545 nan 8.370 nan 0.000 0.513 187 G N 1.762 110.501 108.800 -0.103 0.000 2.203 187 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.263 187 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.263 187 G C 1.143 176.004 174.900 -0.065 0.000 1.012 187 G CA 0.224 45.238 45.100 -0.143 0.000 0.749 187 G HN 0.369 nan 8.290 nan 0.000 0.512 188 R N -1.544 118.950 120.500 -0.009 0.000 2.280 188 R HA 0.334 4.674 4.340 -0.000 0.000 0.195 188 R C 0.608 176.945 176.300 0.062 0.000 0.935 188 R CA 0.195 56.294 56.100 -0.001 0.000 1.033 188 R CB 0.351 30.622 30.300 -0.049 0.000 0.964 188 R HN 0.362 nan 8.270 nan 0.000 0.489 189 L N 1.287 122.605 121.223 0.158 0.000 2.325 189 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 189 L C -1.056 176.077 176.870 0.438 0.000 1.004 189 L CA -0.189 54.866 54.840 0.359 0.000 0.823 189 L CB 1.218 43.608 42.059 0.550 0.000 1.236 189 L HN -0.154 nan 8.230 nan 0.000 0.415 190 K N 4.832 125.516 120.400 0.474 0.000 2.495 190 K HA 0.594 4.914 4.320 -0.000 0.000 0.268 190 K C -1.571 175.183 176.600 0.256 0.000 1.008 190 K CA -0.926 55.578 56.287 0.362 0.000 0.882 190 K CB 2.847 35.451 32.500 0.174 0.000 1.443 190 K HN 0.603 nan 8.250 nan 0.000 0.447 191 M N 2.496 122.075 119.600 -0.036 0.000 2.267 191 M HA 0.335 4.815 4.480 -0.000 0.000 0.289 191 M C -1.847 174.499 176.300 0.076 0.000 1.043 191 M CA -0.377 54.807 55.300 -0.193 0.000 0.928 191 M CB 1.441 33.435 32.600 -1.010 0.000 1.613 191 M HN 0.769 nan 8.290 nan 0.000 0.450 192 H N 2.330 121.405 119.070 0.008 0.000 3.046 192 H HA 0.368 4.925 4.556 0.000 0.000 0.361 192 H C -1.102 174.290 175.328 0.107 0.000 1.235 192 H CA -0.602 55.427 56.048 -0.032 0.000 1.146 192 H CB 0.867 30.526 29.762 -0.171 0.000 1.859 192 H HN 0.893 nan 8.280 nan 0.000 0.548 193 E N 0.635 120.909 120.200 0.124 0.000 2.476 193 E HA -0.321 4.029 4.350 -0.000 0.000 0.251 193 E C -0.370 176.287 176.600 0.095 0.000 1.130 193 E CA 0.755 57.215 56.400 0.100 0.000 0.736 193 E CB -1.333 28.441 29.700 0.122 0.000 1.298 193 E HN 0.831 nan 8.360 nan 0.000 0.400 194 N N -1.275 117.470 118.700 0.075 0.000 2.707 194 N HA -0.269 4.471 4.740 -0.000 0.000 0.253 194 N C -0.995 174.555 175.510 0.067 0.000 0.998 194 N CA 1.281 54.366 53.050 0.060 0.000 0.751 194 N CB -0.520 37.999 38.487 0.053 0.000 0.920 194 N HN 0.594 nan 8.380 nan 0.000 0.539 195 A N -0.712 122.167 122.820 0.100 0.000 2.479 195 A HA 0.906 5.226 4.320 -0.000 0.000 0.296 195 A C -0.572 177.060 177.584 0.080 0.000 1.121 195 A CA -0.140 51.924 52.037 0.046 0.000 0.743 195 A CB 1.584 20.576 19.000 -0.014 0.000 1.323 195 A HN 0.667 nan 8.150 nan 0.000 0.415 196 A N 0.048 122.863 122.820 -0.008 0.000 2.292 196 A HA 0.677 4.997 4.320 -0.000 0.000 0.319 196 A C -1.502 176.048 177.584 -0.057 0.000 1.206 196 A CA -0.240 51.936 52.037 0.232 0.000 0.835 196 A CB 0.073 19.333 19.000 0.435 0.000 1.164 196 A HN 0.769 nan 8.150 nan 0.000 0.505 197 W N 1.951 123.347 121.300 0.161 0.000 2.683 197 W HA 0.569 5.229 4.660 -0.001 0.000 0.329 197 W C -0.829 175.758 176.519 0.113 0.000 1.037 197 W CA -0.546 56.861 57.345 0.104 0.000 1.232 197 W CB 1.737 31.247 29.460 0.084 0.000 1.390 197 W HN 0.497 nan 8.180 nan 0.000 0.465 198 L N 5.173 126.511 121.223 0.192 0.000 2.305 198 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 198 L C 0.257 177.119 176.870 -0.013 0.000 1.013 198 L CA -0.176 54.662 54.840 -0.003 0.000 0.819 198 L CB 0.877 42.796 42.059 -0.234 0.000 1.227 198 L HN 0.564 nan 8.230 nan 0.000 0.417 199 D N 4.434 124.810 120.400 -0.041 0.000 2.772 199 D HA -0.211 4.429 4.640 -0.000 0.000 0.233 199 D C 1.088 177.425 176.300 0.063 0.000 1.143 199 D CA 1.362 55.347 54.000 -0.026 0.000 0.700 199 D CB -1.113 39.638 40.800 -0.082 0.000 1.076 199 D HN 1.222 nan 8.370 nan 0.000 0.430 200 G N -0.207 108.679 108.800 0.145 0.000 2.205 200 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.261 200 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.261 200 G C 0.205 175.341 174.900 0.394 0.000 0.980 200 G CA 0.929 46.155 45.100 0.210 0.000 0.632 200 G HN 0.744 nan 8.290 nan 0.000 0.533 201 Q N -0.064 119.928 119.800 0.320 0.000 2.274 201 Q HA 0.692 5.032 4.340 -0.000 0.000 0.260 201 Q C 0.205 176.255 176.000 0.084 0.000 0.974 201 Q CA -1.028 54.940 55.803 0.276 0.000 0.876 201 Q CB 1.537 30.344 28.738 0.116 0.000 1.297 201 Q HN 0.332 nan 8.270 nan 0.000 0.446 202 R N 2.854 123.135 120.500 -0.366 0.000 2.522 202 R HA 0.182 4.522 4.340 -0.000 0.000 0.284 202 R C -0.759 175.243 176.300 -0.497 0.000 1.032 202 R CA -0.005 55.421 56.100 -1.123 0.000 1.049 202 R CB 0.348 29.901 30.300 -1.245 0.000 0.956 202 R HN 0.683 nan 8.270 nan 0.000 0.422 203 L N 6.811 127.773 121.223 -0.434 0.000 2.343 203 L HA 0.472 4.811 4.340 -0.000 0.000 0.275 203 L C -1.601 175.168 176.870 -0.168 0.000 1.056 203 L CA -2.248 52.488 54.840 -0.172 0.000 0.804 203 L CB 1.502 43.545 42.059 -0.027 0.000 1.203 203 L HN 0.607 nan 8.230 nan 0.000 0.440 204 P HA 0.130 nan 4.420 nan 0.000 0.271 204 P C -2.324 174.938 177.300 -0.064 0.000 1.244 204 P CA -1.266 61.778 63.100 -0.094 0.000 0.793 204 P CB 0.036 31.687 31.700 -0.081 0.000 0.984 205 P HA -0.172 nan 4.420 nan 0.000 0.218 205 P C 1.125 178.410 177.300 -0.024 0.000 1.146 205 P CA 1.734 64.809 63.100 -0.041 0.000 0.820 205 P CB -0.039 31.634 31.700 -0.046 0.000 0.778 206 Q N -1.030 118.757 119.800 -0.022 0.000 2.175 206 Q HA 0.399 4.739 4.340 -0.000 0.000 0.225 206 Q C 0.434 176.448 176.000 0.024 0.000 0.837 206 Q CA -0.123 55.676 55.803 -0.006 0.000 1.032 206 Q CB -0.072 28.654 28.738 -0.019 0.000 1.137 206 Q HN 0.041 nan 8.270 nan 0.000 0.483 207 G N 0.881 109.705 108.800 0.041 0.000 2.756 207 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.678 207 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.678 207 G C -0.889 174.081 174.900 0.118 0.000 1.349 207 G CA -0.479 44.684 45.100 0.105 0.000 0.847 207 G HN 0.452 nan 8.290 nan 0.000 0.548 208 Y N 0.681 121.033 120.300 0.087 0.000 2.996 208 Y HA 0.285 4.836 4.550 0.001 0.000 0.347 208 Y C 0.851 176.788 175.900 0.061 0.000 1.276 208 Y CA 1.648 59.793 58.100 0.075 0.000 1.601 208 Y CB -0.198 38.358 38.460 0.160 0.000 1.193 208 Y HN 1.490 nan 8.280 nan 0.000 0.582 209 A N 0.000 122.426 122.820 -0.657 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 51.730 52.037 -0.512 0.000 0.836 209 A CB 0.000 18.847 19.000 -0.256 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486