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 2iof_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIEAVIFDWA GTTVDYGCFA PLEVFMEIFH KRGVAITAEE ARKPMGLLKI DATA SEQUENCE DHVRALTEMP RIASEWNRVF RQLPTEADIQ EMYEEFEEIL FAILPRYASP DATA SEQUENCE INGVKEVIAS LRERGIKIGS TTGYTREMMD IVAKEAALQG YKPDFLVTPD DATA SEQUENCE DVPAGRPYPW MCYKNAMELG VYPMNHMIKV GDTVSDMKEG RNAGMWTVGV DATA SEQUENCE ILGSSELGLT EEEVENMDSV ELREKIEVVR NRFVENGAHF TIETMQELES DATA SEQUENCE VMEHIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.359 176.600 -0.402 0.000 0.988 5 K CA 0.000 56.067 56.287 -0.366 0.000 0.838 5 K CB 0.000 32.264 32.500 -0.393 0.000 1.064 6 I N 4.457 124.929 120.570 -0.162 0.000 2.379 6 I HA 0.107 4.286 4.170 0.015 0.000 0.290 6 I C 1.151 177.240 176.117 -0.047 0.000 1.063 6 I CA 0.345 61.618 61.300 -0.046 0.000 1.351 6 I CB 1.164 39.157 38.000 -0.011 0.000 1.410 6 I HN 0.592 nan 8.210 nan 0.000 0.505 7 E N 4.933 125.132 120.200 -0.001 0.000 2.489 7 E HA 0.494 4.853 4.350 0.015 0.000 0.204 7 E C 0.114 176.728 176.600 0.023 0.000 1.006 7 E CA -0.078 56.325 56.400 0.005 0.000 0.936 7 E CB 0.594 30.308 29.700 0.023 0.000 1.002 7 E HN 0.637 nan 8.360 nan 0.000 0.488 8 A N 0.860 123.700 122.820 0.033 0.000 2.574 8 A HA 0.582 4.911 4.320 0.015 0.000 0.297 8 A C -1.157 176.414 177.584 -0.023 0.000 1.062 8 A CA -0.600 51.449 52.037 0.021 0.000 0.686 8 A CB 1.783 20.809 19.000 0.043 0.000 1.285 8 A HN -0.013 nan 8.150 nan 0.000 0.403 9 V N 2.634 122.496 119.914 -0.088 0.000 2.588 9 V HA 0.518 4.647 4.120 0.015 0.000 0.304 9 V C -0.802 175.076 176.094 -0.361 0.000 1.042 9 V CA -0.524 61.609 62.300 -0.278 0.000 0.877 9 V CB 1.701 33.267 31.823 -0.428 0.000 0.996 9 V HN 0.698 nan 8.190 nan 0.000 0.425 10 I N 4.495 124.839 120.570 -0.377 0.000 2.355 10 I HA 0.495 4.674 4.170 0.015 0.000 0.288 10 I C -0.654 175.252 176.117 -0.352 0.000 0.999 10 I CA -0.212 60.948 61.300 -0.233 0.000 1.163 10 I CB 1.021 38.980 38.000 -0.069 0.000 1.316 10 I HN 0.435 nan 8.210 nan 0.000 0.454 11 F N 3.468 123.417 119.950 -0.003 0.000 2.458 11 F HA 0.326 4.858 4.527 0.008 0.000 0.330 11 F C 0.869 176.631 175.800 -0.064 0.000 1.082 11 F CA -0.648 57.319 58.000 -0.055 0.000 0.995 11 F CB 1.452 40.390 39.000 -0.104 0.000 1.170 11 F HN 0.418 nan 8.300 nan 0.000 0.478 12 D N 1.288 121.795 120.400 0.177 0.000 2.398 12 D HA 0.077 4.726 4.640 0.015 0.000 0.247 12 D C 0.078 176.440 176.300 0.102 0.000 1.227 12 D CA -0.042 54.045 54.000 0.145 0.000 0.980 12 D CB 0.818 41.676 40.800 0.098 0.000 1.106 12 D HN 0.450 nan 8.370 nan 0.000 0.493 13 W N 0.552 121.917 121.300 0.109 0.000 2.783 13 W HA 0.411 5.075 4.660 0.006 0.000 0.287 13 W C 0.668 177.233 176.519 0.076 0.000 1.085 13 W CA 0.449 57.873 57.345 0.131 0.000 1.646 13 W CB -0.541 29.038 29.460 0.198 0.000 1.135 13 W HN 0.388 nan 8.180 nan 0.000 0.548 14 A N 0.331 123.324 122.820 0.290 0.000 2.276 14 A HA 0.543 4.872 4.320 0.015 0.000 0.300 14 A C 0.882 178.518 177.584 0.087 0.000 1.235 14 A CA 0.461 52.606 52.037 0.179 0.000 0.867 14 A CB -0.390 18.672 19.000 0.104 0.000 1.137 14 A HN 1.015 nan 8.150 nan 0.000 0.527 15 G N 1.970 110.816 108.800 0.077 0.000 2.176 15 G HA2 -0.244 3.725 3.960 0.015 0.000 0.253 15 G HA3 -0.244 3.725 3.960 0.015 0.000 0.253 15 G C 0.718 175.601 174.900 -0.030 0.000 0.979 15 G CA 1.042 46.150 45.100 0.013 0.000 0.641 15 G HN 0.968 nan 8.290 nan 0.000 0.530 16 T N -1.033 113.506 114.554 -0.024 0.000 3.182 16 T HA 0.215 4.574 4.350 0.015 0.000 0.244 16 T C 2.331 176.926 174.700 -0.176 0.000 0.981 16 T CA 2.260 64.320 62.100 -0.065 0.000 1.182 16 T CB 0.005 68.871 68.868 -0.004 0.000 1.043 16 T HN 0.845 nan 8.240 nan 0.000 0.424 17 T N 0.477 114.895 114.554 -0.226 0.000 2.971 17 T HA 0.407 4.766 4.350 0.015 0.000 0.252 17 T C 0.297 174.825 174.700 -0.286 0.000 1.022 17 T CA 0.075 61.906 62.100 -0.448 0.000 0.980 17 T CB -0.082 68.261 68.868 -0.875 0.000 1.044 17 T HN 0.280 nan 8.240 nan 0.000 0.501 18 V N -1.996 117.894 119.914 -0.041 0.000 3.049 18 V HA 0.758 4.887 4.120 0.015 0.000 0.309 18 V C -0.348 175.854 176.094 0.181 0.000 1.148 18 V CA -0.650 61.715 62.300 0.107 0.000 0.990 18 V CB 1.710 33.698 31.823 0.274 0.000 1.039 18 V HN 0.185 nan 8.190 nan 0.000 0.430 19 D N 1.300 121.829 120.400 0.215 0.000 4.581 19 D HA -0.190 4.459 4.640 0.015 0.000 0.158 19 D C -0.232 176.269 176.300 0.335 0.000 0.758 19 D CA 2.033 56.203 54.000 0.284 0.000 1.778 19 D CB -0.822 40.179 40.800 0.336 0.000 1.039 19 D HN 1.874 nan 8.370 nan 0.000 0.501 20 Y N -0.400 119.986 120.300 0.143 0.000 2.971 20 Y HA 0.305 4.864 4.550 0.015 0.000 0.109 20 Y C 0.444 176.445 175.900 0.168 0.000 2.488 20 Y CA 1.938 60.111 58.100 0.122 0.000 1.236 20 Y CB -0.998 37.527 38.460 0.109 0.000 1.909 20 Y HN 1.203 nan 8.280 nan 0.000 0.280 21 G N 0.062 109.004 108.800 0.236 0.000 2.192 21 G HA2 -0.141 3.828 3.960 0.015 0.000 0.193 21 G HA3 -0.141 3.828 3.960 0.015 0.000 0.193 21 G C 1.480 176.240 174.900 -0.234 0.000 0.999 21 G CA 0.328 45.437 45.100 0.016 0.000 0.659 21 G HN 1.706 nan 8.290 nan 0.000 0.503 22 C N -2.921 116.413 119.300 0.057 0.000 5.835 22 C HA -0.352 4.117 4.460 0.015 0.000 0.325 22 C C 1.949 177.107 174.990 0.281 0.000 2.413 22 C CA 2.120 61.193 59.018 0.091 0.000 2.179 22 C CB -1.513 26.194 27.740 -0.055 0.000 3.236 22 C HN 1.854 nan 8.230 nan 0.000 0.296 23 F N -1.933 118.138 119.950 0.203 0.000 2.568 23 F HA -0.417 4.118 4.527 0.015 0.000 0.650 23 F C 1.794 177.689 175.800 0.157 0.000 0.492 23 F CA 1.983 60.120 58.000 0.229 0.000 0.801 23 F CB -2.099 37.081 39.000 0.301 0.000 1.661 23 F HN 0.937 nan 8.300 nan 0.000 0.261 24 A N -0.416 122.484 122.820 0.133 0.000 2.042 24 A HA -0.184 4.145 4.320 0.015 0.000 0.222 24 A C -0.657 176.757 177.584 -0.284 0.000 1.167 24 A CA 2.584 54.115 52.037 -0.842 0.000 0.649 24 A CB -1.325 17.144 19.000 -0.885 0.000 0.809 24 A HN 0.473 nan 8.150 nan 0.000 0.457 25 P HA 0.099 nan 4.420 nan 0.000 0.228 25 P C 1.674 179.219 177.300 0.408 0.000 1.132 25 P CA -0.151 63.085 63.100 0.226 0.000 0.922 25 P CB -0.007 32.027 31.700 0.558 0.000 0.943 26 L N 1.068 122.511 121.223 0.367 0.000 2.058 26 L HA -0.283 4.066 4.340 0.015 0.000 0.226 26 L C 1.929 178.975 176.870 0.293 0.000 1.089 26 L CA 2.423 57.455 54.840 0.320 0.000 0.799 26 L CB -0.486 41.753 42.059 0.299 0.000 0.900 26 L HN 0.049 nan 8.230 nan 0.000 0.442 27 E N -1.194 119.148 120.200 0.237 0.000 2.208 27 E HA -0.135 4.224 4.350 0.015 0.000 0.193 27 E C 1.887 178.554 176.600 0.112 0.000 0.988 27 E CA 1.092 57.587 56.400 0.159 0.000 0.828 27 E CB -0.064 29.712 29.700 0.128 0.000 0.763 27 E HN 0.452 nan 8.360 nan 0.000 0.478 28 V N 0.191 120.143 119.914 0.064 0.000 3.306 28 V HA -0.063 4.066 4.120 0.015 0.000 0.264 28 V C 1.383 177.501 176.094 0.039 0.000 1.149 28 V CA 1.036 63.303 62.300 -0.054 0.000 1.143 28 V CB -0.487 31.126 31.823 -0.350 0.000 0.767 28 V HN 0.174 nan 8.190 nan 0.000 0.476 29 F N -0.844 119.176 119.950 0.117 0.000 2.446 29 F HA 0.148 4.683 4.527 0.014 0.000 0.292 29 F C 2.263 178.088 175.800 0.041 0.000 1.096 29 F CA 0.896 58.938 58.000 0.070 0.000 1.438 29 F CB 0.053 39.031 39.000 -0.037 0.000 1.107 29 F HN 0.023 nan 8.300 nan 0.000 0.546 30 M N -0.526 119.229 119.600 0.258 0.000 2.334 30 M HA -0.115 4.374 4.480 0.015 0.000 0.266 30 M C 2.097 178.564 176.300 0.279 0.000 1.082 30 M CA 1.305 56.740 55.300 0.226 0.000 1.141 30 M CB -0.309 32.399 32.600 0.179 0.000 1.380 30 M HN 0.136 nan 8.290 nan 0.000 0.440 31 E N 1.866 122.196 120.200 0.217 0.000 2.016 31 E HA -0.183 4.176 4.350 0.015 0.000 0.190 31 E C 1.937 178.711 176.600 0.289 0.000 0.985 31 E CA 1.456 57.984 56.400 0.214 0.000 0.802 31 E CB -0.229 29.537 29.700 0.110 0.000 0.762 31 E HN 0.585 nan 8.360 nan 0.000 0.448 32 I N -1.198 119.533 120.570 0.268 0.000 2.450 32 I HA -0.268 3.910 4.170 0.015 0.000 0.260 32 I C 1.764 178.134 176.117 0.421 0.000 1.145 32 I CA 1.393 62.875 61.300 0.303 0.000 1.413 32 I CB -0.553 37.634 38.000 0.311 0.000 1.090 32 I HN 0.055 nan 8.210 nan 0.000 0.445 33 F N 0.499 120.582 119.950 0.223 0.000 2.505 33 F HA 0.051 4.588 4.527 0.015 0.000 0.289 33 F C 2.608 178.548 175.800 0.234 0.000 1.101 33 F CA 0.980 59.129 58.000 0.248 0.000 1.446 33 F CB -0.599 38.547 39.000 0.245 0.000 1.123 33 F HN 0.137 nan 8.300 nan 0.000 0.564 34 H N 1.166 120.415 119.070 0.298 0.000 2.357 34 H HA -0.083 4.482 4.556 0.015 0.000 0.301 34 H C 1.690 177.093 175.328 0.124 0.000 1.082 34 H CA 1.491 57.650 56.048 0.185 0.000 1.342 34 H CB 0.073 29.926 29.762 0.151 0.000 1.389 34 H HN 0.164 nan 8.280 nan 0.000 0.511 35 K N 0.345 120.930 120.400 0.309 0.000 2.366 35 K HA -0.127 4.202 4.320 0.015 0.000 0.202 35 K C 1.378 178.033 176.600 0.091 0.000 1.045 35 K CA 0.999 57.403 56.287 0.196 0.000 0.934 35 K CB 0.108 32.706 32.500 0.164 0.000 0.746 35 K HN 0.317 nan 8.250 nan 0.000 0.470 36 R N -0.737 119.799 120.500 0.060 0.000 2.613 36 R HA 0.112 4.461 4.340 0.015 0.000 0.361 36 R C 0.732 176.992 176.300 -0.066 0.000 1.072 36 R CA 0.455 56.564 56.100 0.016 0.000 1.089 36 R CB 1.190 31.505 30.300 0.025 0.000 1.343 36 R HN 0.335 nan 8.270 nan 0.000 0.571 37 G N 0.831 109.556 108.800 -0.124 0.000 2.225 37 G HA2 -0.291 3.678 3.960 0.015 0.000 0.254 37 G HA3 -0.291 3.678 3.960 0.015 0.000 0.254 37 G C 0.342 175.168 174.900 -0.124 0.000 0.988 37 G CA 0.247 45.239 45.100 -0.180 0.000 0.625 37 G HN 0.144 nan 8.290 nan 0.000 0.527 38 V N 0.894 120.791 119.914 -0.028 0.000 2.644 38 V HA 0.790 4.919 4.120 0.015 0.000 0.295 38 V C 0.674 176.850 176.094 0.137 0.000 1.053 38 V CA -0.127 62.225 62.300 0.086 0.000 0.987 38 V CB 1.590 33.532 31.823 0.197 0.000 1.006 38 V HN 1.339 nan 8.190 nan 0.000 0.472 39 A N 5.187 128.103 122.820 0.160 0.000 2.355 39 A HA 0.920 5.249 4.320 0.015 0.000 0.317 39 A C -0.638 177.077 177.584 0.218 0.000 1.094 39 A CA -0.635 51.514 52.037 0.185 0.000 0.764 39 A CB 1.057 20.131 19.000 0.124 0.000 1.230 39 A HN 1.012 nan 8.150 nan 0.000 0.448 40 I N -0.152 120.550 120.570 0.221 0.000 2.545 40 I HA 0.733 4.911 4.170 0.015 0.000 0.292 40 I C 0.119 176.299 176.117 0.104 0.000 1.040 40 I CA -0.602 60.788 61.300 0.151 0.000 1.068 40 I CB 2.275 40.333 38.000 0.096 0.000 1.251 40 I HN 0.582 nan 8.210 nan 0.000 0.424 41 T N 2.100 116.695 114.554 0.069 0.000 2.897 41 T HA 0.499 4.858 4.350 0.015 0.000 0.294 41 T C 1.264 175.984 174.700 0.034 0.000 1.004 41 T CA -0.069 62.064 62.100 0.055 0.000 1.106 41 T CB 1.764 70.657 68.868 0.041 0.000 0.949 41 T HN 0.888 nan 8.240 nan 0.000 0.520 42 A N 1.412 124.260 122.820 0.048 0.000 1.958 42 A HA -0.177 4.152 4.320 0.015 0.000 0.221 42 A C 2.260 179.840 177.584 -0.006 0.000 1.178 42 A CA 2.100 54.159 52.037 0.038 0.000 0.642 42 A CB -1.069 17.973 19.000 0.070 0.000 0.816 42 A HN 1.032 nan 8.150 nan 0.000 0.453 43 E N -0.444 119.754 120.200 -0.004 0.000 2.106 43 E HA -0.207 4.152 4.350 0.015 0.000 0.192 43 E C 1.937 178.511 176.600 -0.045 0.000 0.984 43 E CA 1.337 57.721 56.400 -0.027 0.000 0.806 43 E CB -0.076 29.615 29.700 -0.016 0.000 0.750 43 E HN 0.802 nan 8.360 nan 0.000 0.458 44 E N 0.050 120.230 120.200 -0.033 0.000 2.046 44 E HA -0.108 4.251 4.350 0.015 0.000 0.190 44 E C 2.043 178.590 176.600 -0.088 0.000 0.982 44 E CA 0.761 57.133 56.400 -0.047 0.000 0.800 44 E CB -0.080 29.609 29.700 -0.018 0.000 0.756 44 E HN 0.260 nan 8.360 nan 0.000 0.449 45 A N 1.567 124.328 122.820 -0.099 0.000 1.930 45 A HA -0.133 4.196 4.320 0.015 0.000 0.217 45 A C 2.011 179.480 177.584 -0.192 0.000 1.175 45 A CA 1.037 52.966 52.037 -0.180 0.000 0.627 45 A CB -0.332 18.571 19.000 -0.163 0.000 0.815 45 A HN 0.036 nan 8.150 nan 0.000 0.443 46 R N -0.487 119.928 120.500 -0.141 0.000 2.339 46 R HA 0.026 4.375 4.340 0.015 0.000 0.199 46 R C 1.788 177.995 176.300 -0.154 0.000 1.018 46 R CA 0.601 56.613 56.100 -0.148 0.000 1.036 46 R CB -0.062 30.165 30.300 -0.121 0.000 0.899 46 R HN 0.488 nan 8.270 nan 0.000 0.473 47 K N 0.698 121.010 120.400 -0.147 0.000 2.007 47 K HA -0.046 4.283 4.320 0.015 0.000 0.206 47 K C -0.959 175.512 176.600 -0.216 0.000 1.047 47 K CA 0.883 57.081 56.287 -0.149 0.000 0.937 47 K CB -0.505 31.929 32.500 -0.111 0.000 0.718 47 K HN 0.127 nan 8.250 nan 0.000 0.438 48 P HA 0.000 nan 4.420 nan 0.000 0.255 48 P C -0.157 176.699 177.300 -0.739 0.000 1.427 48 P CA 0.029 62.855 63.100 -0.455 0.000 0.863 48 P CB -0.237 31.218 31.700 -0.409 0.000 1.444 49 M N 0.905 120.167 119.600 -0.563 0.000 2.260 49 M HA 0.309 4.798 4.480 0.015 0.000 0.348 49 M C 1.337 177.489 176.300 -0.247 0.000 1.342 49 M CA 1.761 56.819 55.300 -0.403 0.000 1.040 49 M CB -0.364 32.128 32.600 -0.180 0.000 1.810 49 M HN 0.306 nan 8.290 nan 0.000 0.453 50 G N 3.303 112.000 108.800 -0.171 0.000 2.428 50 G HA2 -0.149 3.820 3.960 0.015 0.000 0.199 50 G HA3 -0.149 3.820 3.960 0.015 0.000 0.199 50 G C 0.034 174.886 174.900 -0.080 0.000 1.005 50 G CA -0.084 44.953 45.100 -0.104 0.000 0.671 50 G HN 0.686 nan 8.290 nan 0.000 0.485 51 L N 0.946 122.100 121.223 -0.116 0.000 2.456 51 L HA 0.513 4.862 4.340 0.015 0.000 0.246 51 L C 1.279 178.162 176.870 0.021 0.000 1.238 51 L CA -0.720 54.086 54.840 -0.056 0.000 0.826 51 L CB -0.003 42.007 42.059 -0.081 0.000 1.150 51 L HN 0.288 nan 8.230 nan 0.000 0.514 52 L N 1.409 122.652 121.223 0.034 0.000 2.456 52 L HA 0.058 4.407 4.340 0.015 0.000 0.272 52 L C 0.228 177.153 176.870 0.091 0.000 1.189 52 L CA -0.001 54.876 54.840 0.062 0.000 0.846 52 L CB 0.147 42.227 42.059 0.035 0.000 1.111 52 L HN 0.314 nan 8.230 nan 0.000 0.475 53 K N 8.060 128.545 120.400 0.143 0.000 2.121 53 K HA 0.200 4.529 4.320 0.015 0.000 0.235 53 K C 0.012 176.651 176.600 0.065 0.000 1.200 53 K CA 0.314 56.686 56.287 0.142 0.000 1.115 53 K CB -0.124 32.492 32.500 0.193 0.000 1.474 53 K HN 0.764 nan 8.250 nan 0.000 0.295 54 I N -1.579 118.932 120.570 -0.099 0.000 5.475 54 I HA -0.150 4.029 4.170 0.015 0.000 0.363 54 I C 0.517 176.514 176.117 -0.199 0.000 0.970 54 I CA -0.045 61.000 61.300 -0.425 0.000 1.698 54 I CB 0.235 37.946 38.000 -0.481 0.000 2.440 54 I HN 0.147 nan 8.210 nan 0.000 0.812 55 D N 0.873 121.229 120.400 -0.073 0.000 2.240 55 D HA -0.040 4.609 4.640 0.015 0.000 0.206 55 D C 1.636 177.952 176.300 0.026 0.000 0.963 55 D CA 1.258 55.238 54.000 -0.032 0.000 0.863 55 D CB 0.026 40.817 40.800 -0.016 0.000 0.973 55 D HN 0.462 nan 8.370 nan 0.000 0.501 56 H N 0.752 119.792 119.070 -0.050 0.000 2.251 56 H HA -0.137 4.427 4.556 0.014 0.000 0.294 56 H C 2.091 177.407 175.328 -0.021 0.000 1.078 56 H CA 1.815 57.842 56.048 -0.035 0.000 1.246 56 H CB 0.147 29.930 29.762 0.036 0.000 1.358 56 H HN -0.158 nan 8.280 nan 0.000 0.488 57 V N 0.953 120.974 119.914 0.179 0.000 2.278 57 V HA -0.339 3.790 4.120 0.015 0.000 0.251 57 V C 2.580 178.720 176.094 0.077 0.000 1.062 57 V CA 2.324 64.690 62.300 0.110 0.000 1.038 57 V CB -0.733 31.128 31.823 0.063 0.000 0.646 57 V HN 0.433 nan 8.190 nan 0.000 0.447 58 R N -0.050 120.464 120.500 0.023 0.000 2.103 58 R HA -0.224 4.125 4.340 0.015 0.000 0.242 58 R C 2.302 178.600 176.300 -0.004 0.000 1.142 58 R CA 1.795 57.886 56.100 -0.015 0.000 0.960 58 R CB -0.491 29.784 30.300 -0.042 0.000 0.858 58 R HN 0.550 nan 8.270 nan 0.000 0.439 59 A N 0.384 123.208 122.820 0.007 0.000 2.067 59 A HA -0.083 4.246 4.320 0.015 0.000 0.219 59 A C 2.029 179.613 177.584 0.001 0.000 1.158 59 A CA 0.904 52.933 52.037 -0.014 0.000 0.661 59 A CB -0.272 18.699 19.000 -0.049 0.000 0.801 59 A HN 0.307 nan 8.150 nan 0.000 0.452 60 L N -0.120 121.121 121.223 0.029 0.000 2.395 60 L HA -0.078 4.271 4.340 0.015 0.000 0.218 60 L C 2.676 179.613 176.870 0.112 0.000 1.130 60 L CA 1.445 56.297 54.840 0.019 0.000 0.826 60 L CB -0.332 41.662 42.059 -0.109 0.000 0.941 60 L HN 0.646 nan 8.230 nan 0.000 0.451 61 T N -4.479 110.121 114.554 0.076 0.000 3.054 61 T HA -0.033 4.326 4.350 0.015 0.000 0.259 61 T C 1.290 175.988 174.700 -0.003 0.000 1.092 61 T CA 0.293 62.403 62.100 0.018 0.000 1.121 61 T CB -0.027 68.763 68.868 -0.130 0.000 0.912 61 T HN 0.325 nan 8.240 nan 0.000 0.489 62 E N 0.484 120.684 120.200 -0.001 0.000 2.437 62 E HA 0.292 4.651 4.350 0.015 0.000 0.189 62 E C -0.210 176.396 176.600 0.011 0.000 1.054 62 E CA -0.266 56.132 56.400 -0.004 0.000 0.874 62 E CB -0.043 29.645 29.700 -0.018 0.000 1.011 62 E HN 0.502 nan 8.360 nan 0.000 0.474 63 M N 2.589 122.208 119.600 0.031 0.000 2.120 63 M HA 0.085 4.574 4.480 0.015 0.000 0.354 63 M C -1.499 174.835 176.300 0.056 0.000 1.287 63 M CA -2.019 53.302 55.300 0.035 0.000 1.103 63 M CB 1.023 33.647 32.600 0.040 0.000 1.623 63 M HN -0.140 nan 8.290 nan 0.000 0.471 64 P HA -0.268 nan 4.420 nan 0.000 0.216 64 P C 1.131 178.473 177.300 0.070 0.000 1.150 64 P CA 1.459 64.589 63.100 0.051 0.000 0.843 64 P CB -0.014 31.706 31.700 0.034 0.000 0.787 65 R N 0.197 120.739 120.500 0.069 0.000 2.073 65 R HA -0.089 4.260 4.340 0.015 0.000 0.234 65 R C 2.298 178.672 176.300 0.122 0.000 1.134 65 R CA 1.257 57.406 56.100 0.082 0.000 0.952 65 R CB -0.892 29.449 30.300 0.068 0.000 0.850 65 R HN 0.137 nan 8.270 nan 0.000 0.433 66 I N 1.088 121.748 120.570 0.151 0.000 2.179 66 I HA -0.215 3.964 4.170 0.015 0.000 0.242 66 I C 2.584 178.856 176.117 0.258 0.000 1.088 66 I CA 1.519 62.961 61.300 0.236 0.000 1.357 66 I CB -1.655 36.512 38.000 0.279 0.000 1.051 66 I HN 0.156 nan 8.210 nan 0.000 0.409 67 A N 0.431 123.368 122.820 0.195 0.000 1.902 67 A HA -0.173 4.156 4.320 0.015 0.000 0.217 67 A C 2.476 180.184 177.584 0.208 0.000 1.181 67 A CA 1.964 54.118 52.037 0.195 0.000 0.623 67 A CB -0.853 18.214 19.000 0.111 0.000 0.818 67 A HN 0.436 nan 8.150 nan 0.000 0.443 68 S N -0.502 115.289 115.700 0.152 0.000 2.493 68 S HA -0.112 4.367 4.470 0.015 0.000 0.243 68 S C 1.351 176.032 174.600 0.134 0.000 0.991 68 S CA 1.319 59.593 58.200 0.123 0.000 0.957 68 S CB -0.154 63.100 63.200 0.090 0.000 0.756 68 S HN 0.695 nan 8.310 nan 0.000 0.521 69 E N -1.474 118.835 120.200 0.182 0.000 2.562 69 E HA 0.060 4.419 4.350 0.015 0.000 0.214 69 E C 0.802 177.549 176.600 0.245 0.000 0.979 69 E CA -0.258 56.240 56.400 0.164 0.000 1.002 69 E CB 0.243 30.024 29.700 0.135 0.000 1.048 69 E HN 0.596 nan 8.360 nan 0.000 0.488 70 W N 1.165 122.566 121.300 0.169 0.000 3.077 70 W HA 0.104 4.773 4.660 0.015 0.000 0.266 70 W C 1.067 177.772 176.519 0.310 0.000 1.300 70 W CA 0.627 58.117 57.345 0.242 0.000 1.586 70 W CB 0.426 29.896 29.460 0.016 0.000 1.103 70 W HN 0.030 nan 8.180 nan 0.000 0.652 71 N N 0.064 118.972 118.700 0.348 0.000 2.254 71 N HA -0.029 4.720 4.740 0.015 0.000 0.190 71 N C 1.652 177.233 175.510 0.118 0.000 1.107 71 N CA 0.506 53.696 53.050 0.234 0.000 0.869 71 N CB -0.047 38.549 38.487 0.180 0.000 0.983 71 N HN -0.271 nan 8.380 nan 0.000 0.487 72 R N -0.325 120.218 120.500 0.072 0.000 2.156 72 R HA 0.278 4.627 4.340 0.015 0.000 0.207 72 R C 0.891 177.101 176.300 -0.150 0.000 1.040 72 R CA 0.634 56.721 56.100 -0.023 0.000 1.013 72 R CB -0.269 30.020 30.300 -0.018 0.000 0.931 72 R HN 0.116 nan 8.270 nan 0.000 0.465 73 V N 0.325 120.060 119.914 -0.299 0.000 3.647 73 V HA 0.259 4.388 4.120 0.015 0.000 0.279 73 V C -0.484 174.977 176.094 -1.054 0.000 1.314 73 V CA 0.379 62.222 62.300 -0.761 0.000 1.125 73 V CB -0.351 30.776 31.823 -1.159 0.000 0.907 73 V HN -0.082 nan 8.190 nan 0.000 0.434 74 F N -1.649 118.162 119.950 -0.231 0.000 2.665 74 F HA 0.587 5.123 4.527 0.015 0.000 0.308 74 F C 0.307 176.067 175.800 -0.067 0.000 1.112 74 F CA -1.371 56.514 58.000 -0.191 0.000 0.972 74 F CB 1.375 40.173 39.000 -0.337 0.000 1.295 74 F HN -0.305 nan 8.300 nan 0.000 0.440 75 R N 0.505 121.102 120.500 0.160 0.000 0.595 75 R HA 0.277 4.626 4.340 0.015 0.000 0.044 75 R C -0.683 175.740 176.300 0.204 0.000 0.435 75 R CA 0.531 56.712 56.100 0.134 0.000 2.175 75 R CB -0.106 30.248 30.300 0.091 0.000 0.479 75 R HN 0.734 nan 8.270 nan 0.000 0.808 76 Q N -0.379 119.521 119.800 0.167 0.000 3.202 76 Q HA -0.197 4.152 4.340 0.015 0.000 0.028 76 Q C -1.217 174.945 176.000 0.271 0.000 1.692 76 Q CA 0.725 56.644 55.803 0.193 0.000 0.253 76 Q CB -0.655 28.218 28.738 0.225 0.000 0.583 76 Q HN 0.371 nan 8.270 nan 0.000 0.322 77 L N 4.234 125.546 121.223 0.148 0.000 2.421 77 L HA 0.573 4.922 4.340 0.015 0.000 0.263 77 L C -1.725 175.100 176.870 -0.074 0.000 1.122 77 L CA -2.226 52.669 54.840 0.092 0.000 0.804 77 L CB 0.903 42.974 42.059 0.020 0.000 1.150 77 L HN 0.558 nan 8.230 nan 0.000 0.457 78 P HA 0.144 nan 4.420 nan 0.000 0.271 78 P C -1.021 176.053 177.300 -0.375 0.000 1.218 78 P CA -0.153 62.451 63.100 -0.827 0.000 0.780 78 P CB 0.928 31.617 31.700 -1.684 0.000 0.901 79 T N -2.095 112.303 114.554 -0.260 0.000 2.838 79 T HA 0.320 4.679 4.350 0.015 0.000 0.292 79 T C -0.057 174.567 174.700 -0.125 0.000 1.113 79 T CA -0.890 61.122 62.100 -0.147 0.000 1.008 79 T CB 0.431 69.256 68.868 -0.073 0.000 1.259 79 T HN 0.065 nan 8.240 nan 0.000 0.520 80 E N 0.648 120.798 120.200 -0.084 0.000 2.522 80 E HA 0.343 4.702 4.350 0.015 0.000 0.268 80 E C 0.691 177.267 176.600 -0.041 0.000 1.114 80 E CA 0.924 57.285 56.400 -0.063 0.000 1.074 80 E CB -1.074 28.599 29.700 -0.046 0.000 1.070 80 E HN 0.846 nan 8.360 nan 0.000 0.448 81 A N 1.776 124.568 122.820 -0.046 0.000 2.557 81 A HA -0.075 4.254 4.320 0.015 0.000 0.183 81 A C 1.152 178.727 177.584 -0.015 0.000 1.851 81 A CA 0.068 52.099 52.037 -0.010 0.000 1.521 81 A CB -0.349 18.653 19.000 0.003 0.000 1.343 81 A HN 0.333 nan 8.150 nan 0.000 0.335 82 D N 0.723 121.081 120.400 -0.069 0.000 2.263 82 D HA 0.012 4.661 4.640 0.015 0.000 0.208 82 D C 1.540 177.746 176.300 -0.157 0.000 0.971 82 D CA 1.451 55.382 54.000 -0.115 0.000 0.867 82 D CB -0.016 40.551 40.800 -0.388 0.000 0.929 82 D HN 0.632 nan 8.370 nan 0.000 0.492 83 I N -0.293 120.202 120.570 -0.125 0.000 3.081 83 I HA -0.020 4.159 4.170 0.015 0.000 0.274 83 I C 1.173 177.296 176.117 0.009 0.000 1.178 83 I CA 0.388 61.642 61.300 -0.076 0.000 1.460 83 I CB 0.152 38.088 38.000 -0.106 0.000 1.137 83 I HN -0.154 nan 8.210 nan 0.000 0.443 84 Q N 0.407 120.218 119.800 0.019 0.000 2.201 84 Q HA 0.114 4.462 4.340 0.015 0.000 0.217 84 Q C 0.898 176.969 176.000 0.118 0.000 0.860 84 Q CA 0.056 55.904 55.803 0.075 0.000 0.984 84 Q CB 0.790 29.545 28.738 0.029 0.000 1.095 84 Q HN 0.465 nan 8.270 nan 0.000 0.477 85 E N 0.341 120.602 120.200 0.102 0.000 2.192 85 E HA 0.090 4.449 4.350 0.015 0.000 0.196 85 E C 1.623 178.299 176.600 0.128 0.000 0.922 85 E CA 0.063 56.525 56.400 0.104 0.000 0.924 85 E CB 0.278 30.027 29.700 0.082 0.000 0.911 85 E HN 0.221 nan 8.360 nan 0.000 0.478 86 M N 0.353 120.034 119.600 0.135 0.000 2.143 86 M HA -0.258 4.231 4.480 0.015 0.000 0.258 86 M C 2.182 178.589 176.300 0.180 0.000 1.071 86 M CA 1.627 57.030 55.300 0.172 0.000 1.088 86 M CB -0.372 32.360 32.600 0.219 0.000 1.360 86 M HN 0.215 nan 8.290 nan 0.000 0.404 87 Y N 0.934 121.267 120.300 0.055 0.000 2.089 87 Y HA -0.289 4.269 4.550 0.014 0.000 0.282 87 Y C 2.271 178.246 175.900 0.125 0.000 1.139 87 Y CA 2.247 60.370 58.100 0.038 0.000 1.123 87 Y CB -0.505 37.943 38.460 -0.020 0.000 0.980 87 Y HN 0.175 nan 8.280 nan 0.000 0.493 88 E N 0.172 120.423 120.200 0.085 0.000 2.169 88 E HA -0.268 4.091 4.350 0.015 0.000 0.202 88 E C 2.070 178.661 176.600 -0.016 0.000 1.016 88 E CA 2.113 58.531 56.400 0.030 0.000 0.817 88 E CB -0.130 29.625 29.700 0.090 0.000 0.736 88 E HN 0.649 nan 8.360 nan 0.000 0.462 89 E N -1.040 119.172 120.200 0.020 0.000 2.076 89 E HA -0.134 4.225 4.350 0.015 0.000 0.190 89 E C 1.828 178.406 176.600 -0.036 0.000 0.979 89 E CA 0.692 57.101 56.400 0.014 0.000 0.807 89 E CB -0.205 29.530 29.700 0.059 0.000 0.761 89 E HN 0.294 nan 8.360 nan 0.000 0.454 90 F N 2.645 122.466 119.950 -0.216 0.000 2.043 90 F HA -0.253 4.282 4.527 0.014 0.000 0.297 90 F C 2.041 177.619 175.800 -0.369 0.000 1.121 90 F CA 1.804 59.609 58.000 -0.325 0.000 1.199 90 F CB -0.040 38.705 39.000 -0.425 0.000 0.968 90 F HN -0.071 nan 8.300 nan 0.000 0.478 91 E N -0.131 119.899 120.200 -0.283 0.000 2.160 91 E HA -0.288 4.071 4.350 0.015 0.000 0.195 91 E C 2.104 178.599 176.600 -0.174 0.000 0.991 91 E CA 1.380 57.570 56.400 -0.349 0.000 0.810 91 E CB -0.410 29.198 29.700 -0.154 0.000 0.742 91 E HN 0.685 nan 8.360 nan 0.000 0.466 92 E N 1.168 121.313 120.200 -0.091 0.000 2.028 92 E HA -0.178 4.181 4.350 0.015 0.000 0.191 92 E C 2.131 178.681 176.600 -0.082 0.000 0.988 92 E CA 0.907 57.295 56.400 -0.019 0.000 0.799 92 E CB -0.027 29.663 29.700 -0.016 0.000 0.755 92 E HN 0.201 nan 8.360 nan 0.000 0.447 93 I N 0.694 121.160 120.570 -0.174 0.000 2.315 93 I HA -0.208 3.971 4.170 0.015 0.000 0.248 93 I C 2.535 178.486 176.117 -0.276 0.000 1.117 93 I CA 0.401 61.588 61.300 -0.190 0.000 1.404 93 I CB -0.149 37.734 38.000 -0.195 0.000 1.071 93 I HN 0.254 nan 8.210 nan 0.000 0.419 94 L N 0.443 121.365 121.223 -0.501 0.000 2.072 94 L HA -0.098 4.251 4.340 0.015 0.000 0.205 94 L C 2.102 178.736 176.870 -0.394 0.000 1.079 94 L CA 1.716 56.204 54.840 -0.588 0.000 0.752 94 L CB -0.612 40.842 42.059 -1.008 0.000 0.906 94 L HN 0.036 nan 8.230 nan 0.000 0.436 95 F N -0.604 119.191 119.950 -0.258 0.000 2.664 95 F HA -0.152 4.383 4.527 0.013 0.000 0.297 95 F C 2.071 177.795 175.800 -0.126 0.000 1.164 95 F CA 0.442 58.337 58.000 -0.174 0.000 1.472 95 F CB -0.117 38.796 39.000 -0.145 0.000 1.108 95 F HN 0.271 nan 8.300 nan 0.000 0.596 96 A N -0.222 122.616 122.820 0.030 0.000 2.115 96 A HA 0.136 4.465 4.320 0.015 0.000 0.211 96 A C 1.751 179.347 177.584 0.021 0.000 1.169 96 A CA 0.629 52.679 52.037 0.022 0.000 0.787 96 A CB -0.338 18.658 19.000 -0.006 0.000 0.858 96 A HN 0.491 nan 8.150 nan 0.000 0.474 97 I N -4.676 115.894 120.570 -0.000 0.000 4.471 97 I HA 0.215 4.394 4.170 0.015 0.000 0.326 97 I C 1.563 177.755 176.117 0.126 0.000 1.300 97 I CA -0.074 61.272 61.300 0.077 0.000 1.237 97 I CB -0.310 37.770 38.000 0.133 0.000 1.195 97 I HN 0.045 nan 8.210 nan 0.000 0.427 98 L N 2.238 123.455 121.223 -0.011 0.000 2.184 98 L HA -0.230 4.119 4.340 0.015 0.000 0.236 98 L C -0.528 176.427 176.870 0.141 0.000 1.120 98 L CA 2.210 57.036 54.840 -0.024 0.000 0.844 98 L CB -2.666 39.319 42.059 -0.122 0.000 0.932 98 L HN 0.292 nan 8.230 nan 0.000 0.450 99 P HA -0.131 nan 4.420 nan 0.000 0.240 99 P C 0.923 178.303 177.300 0.134 0.000 1.186 99 P CA 1.277 64.439 63.100 0.104 0.000 0.755 99 P CB -0.122 31.616 31.700 0.064 0.000 0.870 100 R N -2.112 118.530 120.500 0.237 0.000 2.308 100 R HA 0.121 4.470 4.340 0.015 0.000 0.202 100 R C 0.232 176.513 176.300 -0.031 0.000 0.898 100 R CA 0.441 56.587 56.100 0.076 0.000 1.046 100 R CB 0.188 30.485 30.300 -0.005 0.000 1.026 100 R HN 0.223 nan 8.270 nan 0.000 0.512 101 Y N -0.854 119.497 120.300 0.085 0.000 2.617 101 Y HA 0.448 5.006 4.550 0.014 0.000 0.328 101 Y C 0.271 176.266 175.900 0.157 0.000 0.946 101 Y CA -1.171 57.010 58.100 0.135 0.000 1.241 101 Y CB 0.820 39.382 38.460 0.171 0.000 1.226 101 Y HN -0.074 nan 8.280 nan 0.000 0.582 102 A N -0.241 122.730 122.820 0.252 0.000 2.855 102 A HA 0.555 4.884 4.320 0.015 0.000 0.301 102 A C -0.020 177.685 177.584 0.202 0.000 1.076 102 A CA -0.240 51.940 52.037 0.238 0.000 1.004 102 A CB -0.044 19.061 19.000 0.176 0.000 1.152 102 A HN 0.121 nan 8.150 nan 0.000 0.531 103 S N 2.856 118.662 115.700 0.177 0.000 2.456 103 S HA 0.531 5.010 4.470 0.015 0.000 0.316 103 S C -2.815 171.851 174.600 0.110 0.000 1.089 103 S CA -1.116 57.158 58.200 0.123 0.000 1.101 103 S CB 1.345 64.591 63.200 0.077 0.000 0.995 103 S HN 0.395 nan 8.310 nan 0.000 0.468 104 P HA 0.038 nan 4.420 nan 0.000 0.260 104 P C -0.095 177.199 177.300 -0.010 0.000 1.185 104 P CA 0.069 63.156 63.100 -0.022 0.000 0.763 104 P CB 0.004 31.669 31.700 -0.058 0.000 0.776 105 I N 2.887 123.439 120.570 -0.029 0.000 2.906 105 I HA -0.148 4.031 4.170 0.015 0.000 0.302 105 I C 1.551 177.672 176.117 0.007 0.000 1.220 105 I CA 0.536 61.847 61.300 0.019 0.000 1.441 105 I CB -0.203 37.748 38.000 -0.081 0.000 1.336 105 I HN 0.412 nan 8.210 nan 0.000 0.565 106 N N 5.099 123.848 118.700 0.082 0.000 2.294 106 N HA -0.072 4.677 4.740 0.015 0.000 0.263 106 N C 0.879 176.391 175.510 0.003 0.000 1.281 106 N CA 1.383 54.462 53.050 0.047 0.000 0.846 106 N CB 0.569 39.104 38.487 0.080 0.000 1.061 106 N HN 0.923 nan 8.380 nan 0.000 0.478 107 G N 2.053 110.842 108.800 -0.018 0.000 2.176 107 G HA2 -0.230 3.739 3.960 0.015 0.000 0.252 107 G HA3 -0.230 3.739 3.960 0.015 0.000 0.252 107 G C 0.862 175.719 174.900 -0.071 0.000 1.024 107 G CA 0.250 45.330 45.100 -0.033 0.000 0.755 107 G HN 0.483 nan 8.290 nan 0.000 0.507 108 V N -0.286 119.558 119.914 -0.117 0.000 2.825 108 V HA 0.020 4.149 4.120 0.015 0.000 0.246 108 V C 2.686 178.670 176.094 -0.184 0.000 1.068 108 V CA 2.311 64.494 62.300 -0.195 0.000 1.088 108 V CB -0.058 31.573 31.823 -0.320 0.000 0.733 108 V HN 0.506 nan 8.190 nan 0.000 0.468 109 K N 0.496 120.816 120.400 -0.133 0.000 2.063 109 K HA -0.238 4.091 4.320 0.015 0.000 0.208 109 K C 2.019 178.596 176.600 -0.039 0.000 1.048 109 K CA 1.846 58.092 56.287 -0.067 0.000 0.928 109 K CB -0.219 32.270 32.500 -0.017 0.000 0.713 109 K HN 0.395 nan 8.250 nan 0.000 0.442 110 E N 0.514 120.691 120.200 -0.039 0.000 2.219 110 E HA -0.156 4.203 4.350 0.015 0.000 0.198 110 E C 1.838 178.425 176.600 -0.022 0.000 0.998 110 E CA 0.895 57.282 56.400 -0.022 0.000 0.818 110 E CB -0.092 29.596 29.700 -0.020 0.000 0.741 110 E HN 0.071 nan 8.360 nan 0.000 0.477 111 V N 0.149 120.038 119.914 -0.042 0.000 2.374 111 V HA -0.098 4.031 4.120 0.015 0.000 0.241 111 V C 2.028 178.122 176.094 0.000 0.000 1.034 111 V CA 0.975 63.260 62.300 -0.026 0.000 1.037 111 V CB -0.261 31.534 31.823 -0.047 0.000 0.682 111 V HN 0.232 nan 8.190 nan 0.000 0.463 112 I N 0.894 121.453 120.570 -0.018 0.000 2.502 112 I HA -0.270 3.909 4.170 0.015 0.000 0.258 112 I C 2.385 178.536 176.117 0.056 0.000 1.172 112 I CA 1.464 62.786 61.300 0.037 0.000 1.430 112 I CB -0.332 37.686 38.000 0.029 0.000 1.086 112 I HN 0.316 nan 8.210 nan 0.000 0.440 113 A N -0.447 122.393 122.820 0.034 0.000 2.081 113 A HA -0.102 4.227 4.320 0.015 0.000 0.214 113 A C 2.385 179.987 177.584 0.030 0.000 1.158 113 A CA 1.227 53.285 52.037 0.035 0.000 0.724 113 A CB -0.372 18.644 19.000 0.027 0.000 0.826 113 A HN 0.437 nan 8.150 nan 0.000 0.463 114 S N -0.720 114.995 115.700 0.025 0.000 2.470 114 S HA 0.096 4.575 4.470 0.015 0.000 0.225 114 S C 1.734 176.349 174.600 0.025 0.000 1.006 114 S CA 0.718 58.930 58.200 0.019 0.000 0.934 114 S CB -0.340 62.867 63.200 0.011 0.000 0.778 114 S HN 0.436 nan 8.310 nan 0.000 0.517 115 L N 0.267 121.515 121.223 0.041 0.000 2.270 115 L HA 0.227 4.576 4.340 0.015 0.000 0.210 115 L C 3.030 179.928 176.870 0.047 0.000 1.104 115 L CA 0.461 55.330 54.840 0.049 0.000 0.804 115 L CB -0.178 41.934 42.059 0.088 0.000 0.937 115 L HN 0.266 nan 8.230 nan 0.000 0.450 116 R N -0.174 120.356 120.500 0.050 0.000 2.057 116 R HA -0.084 4.265 4.340 0.015 0.000 0.229 116 R C 1.621 177.939 176.300 0.030 0.000 1.136 116 R CA 0.788 56.916 56.100 0.045 0.000 0.952 116 R CB -0.050 30.280 30.300 0.050 0.000 0.848 116 R HN 0.179 nan 8.270 nan 0.000 0.430 117 E N 0.581 120.796 120.200 0.025 0.000 2.533 117 E HA -0.145 4.214 4.350 0.015 0.000 0.203 117 E C 0.971 177.578 176.600 0.011 0.000 1.101 117 E CA 0.514 56.924 56.400 0.017 0.000 0.894 117 E CB 0.028 29.737 29.700 0.015 0.000 0.843 117 E HN 0.200 nan 8.360 nan 0.000 0.552 118 R N -0.815 119.692 120.500 0.012 0.000 2.543 118 R HA 0.100 4.449 4.340 0.015 0.000 0.323 118 R C 0.923 177.225 176.300 0.003 0.000 1.002 118 R CA 0.598 56.700 56.100 0.004 0.000 1.106 118 R CB 0.322 30.623 30.300 0.002 0.000 1.280 118 R HN 0.194 nan 8.270 nan 0.000 0.549 119 G N 1.308 110.113 108.800 0.009 0.000 2.212 119 G HA2 -0.290 3.679 3.960 0.015 0.000 0.266 119 G HA3 -0.290 3.679 3.960 0.015 0.000 0.266 119 G C 0.312 175.219 174.900 0.013 0.000 0.978 119 G CA 0.474 45.579 45.100 0.008 0.000 0.632 119 G HN 0.305 nan 8.290 nan 0.000 0.537 120 I N 0.713 121.293 120.570 0.017 0.000 2.696 120 I HA 0.264 4.443 4.170 0.015 0.000 0.284 120 I C 0.681 176.822 176.117 0.041 0.000 1.129 120 I CA 0.092 61.405 61.300 0.023 0.000 1.410 120 I CB 0.684 38.696 38.000 0.021 0.000 1.399 120 I HN 0.009 nan 8.210 nan 0.000 0.579 121 K N 6.366 126.791 120.400 0.041 0.000 2.156 121 K HA 0.574 4.903 4.320 0.015 0.000 0.271 121 K C -0.577 176.068 176.600 0.076 0.000 0.995 121 K CA -0.445 55.876 56.287 0.057 0.000 0.890 121 K CB 1.534 34.063 32.500 0.047 0.000 1.073 121 K HN 0.509 nan 8.250 nan 0.000 0.454 122 I N -0.971 119.665 120.570 0.110 0.000 2.389 122 I HA 0.663 4.842 4.170 0.015 0.000 0.288 122 I C -0.081 176.133 176.117 0.162 0.000 0.999 122 I CA -0.664 60.725 61.300 0.147 0.000 1.129 122 I CB 1.793 39.946 38.000 0.255 0.000 1.288 122 I HN 0.589 nan 8.210 nan 0.000 0.444 123 G N 3.723 112.611 108.800 0.146 0.000 2.685 123 G HA2 0.819 4.788 3.960 0.015 0.000 0.298 123 G HA3 0.819 4.788 3.960 0.015 0.000 0.298 123 G C -1.169 173.831 174.900 0.166 0.000 1.277 123 G CA -0.784 44.433 45.100 0.196 0.000 0.986 123 G HN 0.880 nan 8.290 nan 0.000 0.487 124 S N -1.396 114.415 115.700 0.185 0.000 2.537 124 S HA 0.785 5.264 4.470 0.015 0.000 0.270 124 S C -0.450 174.282 174.600 0.221 0.000 1.142 124 S CA -0.348 57.965 58.200 0.190 0.000 0.870 124 S CB 1.577 64.887 63.200 0.183 0.000 1.112 124 S HN 1.389 nan 8.310 nan 0.000 0.466 125 T N -1.413 113.268 114.554 0.211 0.000 2.940 125 T HA 0.902 5.260 4.350 0.015 0.000 0.288 125 T C -0.112 174.754 174.700 0.277 0.000 1.045 125 T CA -0.396 61.821 62.100 0.195 0.000 1.018 125 T CB 1.850 70.780 68.868 0.102 0.000 1.151 125 T HN 1.052 nan 8.240 nan 0.000 0.529 126 T N -1.961 112.715 114.554 0.204 0.000 2.649 126 T HA 0.639 4.997 4.350 0.015 0.000 0.305 126 T C 0.378 175.131 174.700 0.089 0.000 1.409 126 T CA 0.131 62.344 62.100 0.189 0.000 1.021 126 T CB 0.855 69.856 68.868 0.222 0.000 1.726 126 T HN 1.074 nan 8.240 nan 0.000 0.475 127 G N -0.955 107.869 108.800 0.040 0.000 2.989 127 G HA2 0.280 4.249 3.960 0.015 0.000 0.221 127 G HA3 0.280 4.249 3.960 0.015 0.000 0.221 127 G C -0.093 174.866 174.900 0.098 0.000 1.050 127 G CA -0.150 44.969 45.100 0.030 0.000 0.913 127 G HN 0.613 nan 8.290 nan 0.000 0.587 128 Y N 2.121 122.454 120.300 0.055 0.000 2.385 128 Y HA 0.310 4.868 4.550 0.013 0.000 0.346 128 Y C 1.498 177.414 175.900 0.027 0.000 1.270 128 Y CA 0.089 58.205 58.100 0.028 0.000 1.472 128 Y CB 0.863 39.292 38.460 -0.051 0.000 1.354 128 Y HN 0.046 nan 8.280 nan 0.000 0.611 129 T N -1.075 113.607 114.554 0.214 0.000 2.922 129 T HA 0.233 4.592 4.350 0.015 0.000 0.285 129 T C 1.035 175.785 174.700 0.084 0.000 1.005 129 T CA -0.921 61.264 62.100 0.141 0.000 1.061 129 T CB 1.614 70.581 68.868 0.165 0.000 1.007 129 T HN 0.767 nan 8.240 nan 0.000 0.502 130 R N 0.855 121.391 120.500 0.060 0.000 2.165 130 R HA -0.232 4.117 4.340 0.015 0.000 0.254 130 R C 2.114 178.427 176.300 0.021 0.000 1.153 130 R CA 2.308 58.422 56.100 0.023 0.000 0.971 130 R CB -0.341 29.975 30.300 0.026 0.000 0.878 130 R HN 0.908 nan 8.270 nan 0.000 0.449 131 E N -0.113 120.131 120.200 0.073 0.000 2.033 131 E HA -0.265 4.094 4.350 0.015 0.000 0.199 131 E C 2.118 178.784 176.600 0.109 0.000 1.011 131 E CA 2.205 58.671 56.400 0.110 0.000 0.815 131 E CB -0.143 29.696 29.700 0.231 0.000 0.755 131 E HN 0.409 nan 8.360 nan 0.000 0.451 132 M N -0.270 119.380 119.600 0.084 0.000 2.080 132 M HA -0.221 4.268 4.480 0.015 0.000 0.260 132 M C 2.413 178.552 176.300 -0.268 0.000 1.068 132 M CA 1.310 56.530 55.300 -0.134 0.000 1.109 132 M CB -0.244 32.142 32.600 -0.356 0.000 1.342 132 M HN 0.147 nan 8.290 nan 0.000 0.405 133 M N 0.387 119.850 119.600 -0.228 0.000 2.149 133 M HA -0.202 4.287 4.480 0.015 0.000 0.261 133 M C 1.377 177.536 176.300 -0.235 0.000 1.064 133 M CA 1.793 56.915 55.300 -0.297 0.000 1.102 133 M CB -1.353 31.106 32.600 -0.236 0.000 1.369 133 M HN 0.169 nan 8.290 nan 0.000 0.408 134 D N 0.057 120.380 120.400 -0.129 0.000 2.228 134 D HA -0.129 4.520 4.640 0.015 0.000 0.203 134 D C 1.926 178.177 176.300 -0.081 0.000 0.988 134 D CA 1.122 55.071 54.000 -0.084 0.000 0.864 134 D CB -0.126 40.648 40.800 -0.043 0.000 0.928 134 D HN 0.404 nan 8.370 nan 0.000 0.469 135 I N -0.657 119.859 120.570 -0.091 0.000 2.429 135 I HA -0.132 4.047 4.170 0.015 0.000 0.247 135 I C 2.202 178.271 176.117 -0.081 0.000 1.099 135 I CA 0.334 61.596 61.300 -0.065 0.000 1.422 135 I CB -0.101 37.885 38.000 -0.023 0.000 1.112 135 I HN -0.136 nan 8.210 nan 0.000 0.430 136 V N 1.245 121.060 119.914 -0.165 0.000 2.407 136 V HA -0.249 3.880 4.120 0.015 0.000 0.248 136 V C 2.687 178.730 176.094 -0.085 0.000 1.055 136 V CA 1.955 64.173 62.300 -0.136 0.000 1.049 136 V CB -1.139 30.536 31.823 -0.247 0.000 0.662 136 V HN 0.471 nan 8.190 nan 0.000 0.455 137 A N -0.126 122.583 122.820 -0.184 0.000 1.872 137 A HA -0.207 4.122 4.320 0.015 0.000 0.214 137 A C 2.313 179.922 177.584 0.041 0.000 1.187 137 A CA 1.894 53.890 52.037 -0.069 0.000 0.614 137 A CB -0.502 18.422 19.000 -0.127 0.000 0.826 137 A HN 0.480 nan 8.150 nan 0.000 0.442 138 K N -0.620 119.780 120.400 -0.001 0.000 2.077 138 K HA -0.245 4.084 4.320 0.015 0.000 0.213 138 K C 2.007 178.638 176.600 0.052 0.000 1.051 138 K CA 1.937 58.238 56.287 0.023 0.000 0.929 138 K CB -0.075 32.427 32.500 0.003 0.000 0.715 138 K HN 0.430 nan 8.250 nan 0.000 0.451 139 E N -0.267 119.969 120.200 0.061 0.000 2.051 139 E HA -0.089 4.269 4.350 0.015 0.000 0.189 139 E C 1.997 178.673 176.600 0.127 0.000 0.979 139 E CA 0.978 57.428 56.400 0.083 0.000 0.803 139 E CB -0.285 29.463 29.700 0.081 0.000 0.761 139 E HN 0.399 nan 8.360 nan 0.000 0.451 140 A N 1.791 124.724 122.820 0.189 0.000 1.903 140 A HA -0.262 4.067 4.320 0.015 0.000 0.219 140 A C 2.436 180.163 177.584 0.238 0.000 1.191 140 A CA 2.722 54.931 52.037 0.287 0.000 0.638 140 A CB -0.835 18.479 19.000 0.523 0.000 0.823 140 A HN 0.293 nan 8.150 nan 0.000 0.451 141 A N -0.722 122.213 122.820 0.191 0.000 1.978 141 A HA -0.049 4.280 4.320 0.015 0.000 0.220 141 A C 2.166 179.812 177.584 0.103 0.000 1.170 141 A CA 1.628 53.745 52.037 0.133 0.000 0.636 141 A CB -0.536 18.522 19.000 0.095 0.000 0.810 141 A HN 0.524 nan 8.150 nan 0.000 0.448 142 L N -1.432 119.848 121.223 0.094 0.000 2.068 142 L HA -0.120 4.229 4.340 0.015 0.000 0.204 142 L C 2.112 179.026 176.870 0.075 0.000 1.076 142 L CA 1.001 55.884 54.840 0.071 0.000 0.753 142 L CB -0.472 41.623 42.059 0.060 0.000 0.910 142 L HN 0.405 nan 8.230 nan 0.000 0.439 143 Q N 0.003 119.858 119.800 0.091 0.000 2.291 143 Q HA 0.124 4.473 4.340 0.015 0.000 0.211 143 Q C 1.095 177.153 176.000 0.097 0.000 0.925 143 Q CA 0.520 56.374 55.803 0.085 0.000 0.949 143 Q CB 0.413 29.203 28.738 0.086 0.000 1.015 143 Q HN 0.625 nan 8.270 nan 0.000 0.477 144 G N 0.532 109.398 108.800 0.110 0.000 2.352 144 G HA2 -0.285 3.684 3.960 0.015 0.000 0.204 144 G HA3 -0.285 3.684 3.960 0.015 0.000 0.204 144 G C -0.582 174.429 174.900 0.185 0.000 1.004 144 G CA -0.457 44.714 45.100 0.119 0.000 0.648 144 G HN 0.383 nan 8.290 nan 0.000 0.491 145 Y N 1.676 122.005 120.300 0.048 0.000 2.331 145 Y HA 0.720 5.285 4.550 0.026 0.000 0.334 145 Y C -0.490 175.467 175.900 0.095 0.000 0.960 145 Y CA -1.134 56.984 58.100 0.031 0.000 1.130 145 Y CB 1.579 40.023 38.460 -0.027 0.000 1.164 145 Y HN 0.111 nan 8.280 nan 0.000 0.458 146 K N 8.974 129.220 120.400 -0.257 0.000 2.637 146 K HA 0.448 4.777 4.320 0.015 0.000 0.248 146 K C -2.992 173.374 176.600 -0.391 0.000 0.971 146 K CA -1.862 54.270 56.287 -0.258 0.000 0.858 146 K CB 1.533 34.008 32.500 -0.042 0.000 1.170 146 K HN 0.473 nan 8.250 nan 0.000 0.443 147 P HA 0.170 nan 4.420 nan 0.000 0.277 147 P C -0.127 177.153 177.300 -0.033 0.000 1.271 147 P CA -0.219 62.703 63.100 -0.297 0.000 0.795 147 P CB 0.811 32.337 31.700 -0.289 0.000 1.101 148 D N -1.389 119.050 120.400 0.065 0.000 2.144 148 D HA 0.007 4.656 4.640 0.015 0.000 0.200 148 D C 0.125 176.581 176.300 0.260 0.000 0.978 148 D CA 1.541 55.621 54.000 0.134 0.000 0.833 148 D CB -0.070 40.811 40.800 0.135 0.000 0.961 148 D HN 0.258 nan 8.370 nan 0.000 0.470 149 F N -0.463 119.525 119.950 0.065 0.000 2.665 149 F HA 0.417 4.961 4.527 0.028 0.000 0.308 149 F C -1.975 173.910 175.800 0.142 0.000 1.112 149 F CA -1.229 56.826 58.000 0.091 0.000 0.972 149 F CB 1.278 40.327 39.000 0.082 0.000 1.295 149 F HN -0.303 nan 8.300 nan 0.000 0.440 150 L N 5.462 126.329 121.223 -0.594 0.000 2.385 150 L HA 0.866 5.215 4.340 0.015 0.000 0.273 150 L C -1.731 174.823 176.870 -0.527 0.000 0.990 150 L CA -0.628 54.028 54.840 -0.306 0.000 0.821 150 L CB 1.959 43.999 42.059 -0.032 0.000 1.279 150 L HN 0.402 nan 8.230 nan 0.000 0.412 151 V N 2.916 122.722 119.914 -0.180 0.000 2.483 151 V HA 0.677 4.806 4.120 0.015 0.000 0.297 151 V C 0.052 176.162 176.094 0.027 0.000 1.027 151 V CA -0.316 61.934 62.300 -0.083 0.000 0.855 151 V CB 1.662 33.518 31.823 0.054 0.000 0.995 151 V HN 0.865 nan 8.190 nan 0.000 0.424 152 T N 1.762 116.329 114.554 0.023 0.000 2.940 152 T HA 0.516 4.875 4.350 0.015 0.000 0.288 152 T C -2.111 172.629 174.700 0.068 0.000 1.033 152 T CA -2.291 59.841 62.100 0.053 0.000 1.033 152 T CB 2.217 71.107 68.868 0.037 0.000 1.079 152 T HN 0.356 nan 8.240 nan 0.000 0.496 153 P HA -0.049 nan 4.420 nan 0.000 0.224 153 P C 0.691 178.032 177.300 0.068 0.000 1.142 153 P CA 0.857 64.002 63.100 0.074 0.000 0.778 153 P CB 0.046 31.787 31.700 0.069 0.000 0.764 154 D N -1.119 119.318 120.400 0.061 0.000 2.347 154 D HA -0.047 4.602 4.640 0.015 0.000 0.213 154 D C 0.389 176.720 176.300 0.052 0.000 0.985 154 D CA 0.885 54.916 54.000 0.052 0.000 0.879 154 D CB -0.126 40.703 40.800 0.049 0.000 0.919 154 D HN 0.255 nan 8.370 nan 0.000 0.526 155 D N -0.166 120.273 120.400 0.064 0.000 2.342 155 D HA 0.039 4.688 4.640 0.015 0.000 0.221 155 D C 0.632 176.983 176.300 0.086 0.000 1.101 155 D CA 0.032 54.075 54.000 0.072 0.000 0.837 155 D CB 0.720 41.570 40.800 0.083 0.000 0.938 155 D HN 0.060 nan 8.370 nan 0.000 0.508 156 V N -3.766 116.201 119.914 0.089 0.000 3.130 156 V HA 0.436 4.565 4.120 0.015 0.000 0.308 156 V C -2.066 174.074 176.094 0.077 0.000 1.413 156 V CA -1.364 60.996 62.300 0.100 0.000 1.053 156 V CB 1.186 33.132 31.823 0.204 0.000 1.075 156 V HN -0.343 nan 8.190 nan 0.000 0.465 157 P HA 0.359 nan 4.420 nan 0.000 0.233 157 P C 0.234 177.567 177.300 0.056 0.000 1.167 157 P CA 1.534 64.640 63.100 0.010 0.000 0.770 157 P CB 0.429 32.045 31.700 -0.139 0.000 0.837 158 A N -1.301 121.613 122.820 0.157 0.000 2.511 158 A HA 0.638 4.967 4.320 0.015 0.000 0.293 158 A C -0.530 177.103 177.584 0.082 0.000 1.098 158 A CA -0.199 51.861 52.037 0.037 0.000 0.643 158 A CB 0.695 19.564 19.000 -0.219 0.000 1.302 158 A HN 0.148 nan 8.150 nan 0.000 0.446 159 G N -0.666 108.185 108.800 0.085 0.000 2.820 159 G HA2 0.590 4.559 3.960 0.015 0.000 0.291 159 G HA3 0.590 4.559 3.960 0.015 0.000 0.291 159 G C -0.575 174.350 174.900 0.042 0.000 1.323 159 G CA -1.047 44.090 45.100 0.061 0.000 1.055 159 G HN 0.853 nan 8.290 nan 0.000 0.520 160 R N 0.706 121.194 120.500 -0.021 0.000 2.523 160 R HA 0.030 4.379 4.340 0.015 0.000 0.281 160 R C -1.500 174.747 176.300 -0.088 0.000 0.969 160 R CA -0.552 55.497 56.100 -0.086 0.000 1.093 160 R CB 0.612 30.864 30.300 -0.080 0.000 0.917 160 R HN 0.310 nan 8.270 nan 0.000 0.408 161 P HA -0.141 nan 4.420 nan 0.000 0.230 161 P C -0.379 176.638 177.300 -0.471 0.000 1.158 161 P CA 0.930 63.839 63.100 -0.318 0.000 0.769 161 P CB 0.150 31.625 31.700 -0.375 0.000 0.807 162 Y N 1.733 121.776 120.300 -0.428 0.000 2.497 162 Y HA 0.082 4.640 4.550 0.014 0.000 0.334 162 Y C -0.584 174.789 175.900 -0.878 0.000 1.199 162 Y CA -1.729 55.879 58.100 -0.820 0.000 1.425 162 Y CB -0.249 37.558 38.460 -1.088 0.000 1.291 162 Y HN -0.011 nan 8.280 nan 0.000 0.562 163 P HA -0.066 nan 4.420 nan 0.000 0.249 163 P C 0.556 177.447 177.300 -0.681 0.000 1.229 163 P CA 0.721 63.337 63.100 -0.806 0.000 0.788 163 P CB 0.008 31.187 31.700 -0.868 0.000 1.072 164 W N 0.668 121.802 121.300 -0.278 0.000 2.304 164 W HA -0.172 4.494 4.660 0.011 0.000 0.315 164 W C 2.454 178.948 176.519 -0.042 0.000 1.233 164 W CA 0.312 57.574 57.345 -0.139 0.000 1.261 164 W CB -1.456 27.985 29.460 -0.032 0.000 1.150 164 W HN -0.152 nan 8.180 nan 0.000 0.494 165 M N -0.428 119.258 119.600 0.143 0.000 2.202 165 M HA -0.201 4.288 4.480 0.015 0.000 0.262 165 M C 2.017 178.400 176.300 0.138 0.000 1.063 165 M CA 1.383 56.766 55.300 0.139 0.000 1.097 165 M CB -1.013 31.642 32.600 0.091 0.000 1.382 165 M HN 0.141 nan 8.290 nan 0.000 0.413 166 C N -0.783 118.550 119.300 0.056 0.000 2.476 166 C HA -0.118 4.351 4.460 0.015 0.000 0.278 166 C C 2.567 177.696 174.990 0.232 0.000 1.274 166 C CA 0.332 59.408 59.018 0.098 0.000 1.713 166 C CB -1.058 26.693 27.740 0.019 0.000 2.039 166 C HN 0.508 nan 8.230 nan 0.000 0.484 167 Y N 1.187 121.575 120.300 0.146 0.000 2.151 167 Y HA -0.333 4.224 4.550 0.011 0.000 0.284 167 Y C 2.678 178.659 175.900 0.135 0.000 1.166 167 Y CA 1.579 59.764 58.100 0.141 0.000 1.163 167 Y CB -0.333 38.240 38.460 0.189 0.000 0.974 167 Y HN 0.377 nan 8.280 nan 0.000 0.511 168 K N 0.767 121.362 120.400 0.325 0.000 1.991 168 K HA -0.224 4.105 4.320 0.015 0.000 0.212 168 K C 1.799 178.548 176.600 0.248 0.000 1.049 168 K CA 1.730 58.176 56.287 0.265 0.000 0.932 168 K CB -0.236 32.434 32.500 0.284 0.000 0.717 168 K HN 0.218 nan 8.250 nan 0.000 0.441 169 N N 0.447 119.321 118.700 0.290 0.000 2.049 169 N HA -0.273 4.476 4.740 0.015 0.000 0.198 169 N C 1.771 177.366 175.510 0.143 0.000 1.030 169 N CA 1.796 55.014 53.050 0.280 0.000 0.870 169 N CB -0.442 38.198 38.487 0.254 0.000 1.045 169 N HN 0.383 nan 8.380 nan 0.000 0.434 170 A N 1.537 124.446 122.820 0.149 0.000 1.873 170 A HA -0.183 4.146 4.320 0.015 0.000 0.218 170 A C 2.359 179.983 177.584 0.067 0.000 1.193 170 A CA 1.720 53.822 52.037 0.110 0.000 0.629 170 A CB -0.728 18.351 19.000 0.132 0.000 0.826 170 A HN 0.288 nan 8.150 nan 0.000 0.447 171 M N -1.207 118.435 119.600 0.070 0.000 2.082 171 M HA -0.184 4.305 4.480 0.015 0.000 0.258 171 M C 1.944 178.227 176.300 -0.029 0.000 1.069 171 M CA 1.856 57.174 55.300 0.030 0.000 1.102 171 M CB -0.182 32.448 32.600 0.049 0.000 1.336 171 M HN 0.401 nan 8.290 nan 0.000 0.404 172 E N -0.260 119.883 120.200 -0.095 0.000 2.371 172 E HA -0.027 4.332 4.350 0.015 0.000 0.194 172 E C 1.807 178.259 176.600 -0.246 0.000 1.012 172 E CA 0.735 56.965 56.400 -0.282 0.000 0.860 172 E CB 0.142 29.410 29.700 -0.720 0.000 0.811 172 E HN 0.553 nan 8.360 nan 0.000 0.502 173 L N -1.041 120.115 121.223 -0.112 0.000 2.513 173 L HA 0.171 4.520 4.340 0.015 0.000 0.222 173 L C 1.271 178.132 176.870 -0.016 0.000 1.096 173 L CA 0.524 55.331 54.840 -0.054 0.000 0.857 173 L CB 0.279 42.344 42.059 0.010 0.000 1.026 173 L HN 0.155 nan 8.230 nan 0.000 0.469 174 G N 0.852 109.654 108.800 0.004 0.000 2.142 174 G HA2 -0.213 3.756 3.960 0.015 0.000 0.225 174 G HA3 -0.213 3.756 3.960 0.015 0.000 0.225 174 G C -0.059 174.871 174.900 0.051 0.000 1.015 174 G CA -0.046 45.075 45.100 0.035 0.000 0.716 174 G HN 0.080 nan 8.290 nan 0.000 0.508 175 V N 1.083 121.036 119.914 0.065 0.000 2.370 175 V HA 0.520 4.649 4.120 0.015 0.000 0.279 175 V C 1.192 177.363 176.094 0.129 0.000 1.029 175 V CA -0.752 61.584 62.300 0.061 0.000 0.870 175 V CB 0.456 32.325 31.823 0.077 0.000 0.984 175 V HN 0.355 nan 8.190 nan 0.000 0.451 176 Y N 4.158 124.446 120.300 -0.020 0.000 2.993 176 Y HA 0.240 4.797 4.550 0.012 0.000 0.218 176 Y C -1.113 174.712 175.900 -0.126 0.000 0.928 176 Y CA -1.120 56.934 58.100 -0.077 0.000 0.974 176 Y CB -1.298 37.099 38.460 -0.104 0.000 1.080 176 Y HN 0.389 nan 8.280 nan 0.000 0.464 177 P HA -0.180 nan 4.420 nan 0.000 0.261 177 P C 0.074 177.350 177.300 -0.041 0.000 1.133 177 P CA 0.856 63.888 63.100 -0.112 0.000 0.756 177 P CB 0.257 31.745 31.700 -0.353 0.000 0.726 178 M N 2.149 121.738 119.600 -0.019 0.000 2.700 178 M HA -0.083 4.406 4.480 0.015 0.000 0.249 178 M C 0.890 177.169 176.300 -0.034 0.000 1.082 178 M CA 1.194 56.498 55.300 0.006 0.000 1.077 178 M CB -1.615 30.995 32.600 0.018 0.000 1.477 178 M HN 0.404 nan 8.290 nan 0.000 0.529 179 N N -2.217 116.468 118.700 -0.024 0.000 2.187 179 N HA -0.007 4.742 4.740 0.015 0.000 0.212 179 N C 0.893 176.591 175.510 0.313 0.000 1.152 179 N CA 0.080 53.071 53.050 -0.098 0.000 0.872 179 N CB -0.829 37.542 38.487 -0.194 0.000 1.025 179 N HN 0.416 nan 8.380 nan 0.000 0.514 180 H N -0.356 118.793 119.070 0.133 0.000 2.526 180 H HA 0.337 4.900 4.556 0.012 0.000 0.274 180 H C -0.186 175.234 175.328 0.153 0.000 0.999 180 H CA -0.019 56.126 56.048 0.162 0.000 1.157 180 H CB 0.454 30.264 29.762 0.081 0.000 1.407 180 H HN 0.145 nan 8.280 nan 0.000 0.568 181 M N 1.090 120.847 119.600 0.262 0.000 2.530 181 M HA 0.369 4.858 4.480 0.015 0.000 0.307 181 M C -0.995 175.442 176.300 0.228 0.000 1.161 181 M CA -0.663 54.744 55.300 0.178 0.000 0.903 181 M CB 3.313 35.975 32.600 0.104 0.000 1.711 181 M HN -0.059 nan 8.290 nan 0.000 0.451 182 I N 2.455 123.112 120.570 0.144 0.000 2.355 182 I HA 0.365 4.544 4.170 0.015 0.000 0.288 182 I C -0.154 175.948 176.117 -0.025 0.000 0.999 182 I CA -0.870 60.513 61.300 0.138 0.000 1.163 182 I CB 1.310 39.355 38.000 0.075 0.000 1.316 182 I HN 0.435 nan 8.210 nan 0.000 0.454 183 K N 5.826 126.226 120.400 -0.001 0.000 2.172 183 K HA 0.577 4.906 4.320 0.015 0.000 0.276 183 K C -1.242 175.304 176.600 -0.090 0.000 1.013 183 K CA -0.425 55.817 56.287 -0.076 0.000 0.913 183 K CB 1.639 34.099 32.500 -0.065 0.000 1.055 183 K HN 0.371 nan 8.250 nan 0.000 0.461 184 V N 2.792 122.630 119.914 -0.126 0.000 2.569 184 V HA 0.644 4.773 4.120 0.015 0.000 0.301 184 V C 0.191 176.278 176.094 -0.011 0.000 1.044 184 V CA -0.641 61.621 62.300 -0.064 0.000 0.874 184 V CB 1.762 33.581 31.823 -0.007 0.000 1.002 184 V HN 0.926 nan 8.190 nan 0.000 0.424 185 G N 2.568 111.321 108.800 -0.078 0.000 2.788 185 G HA2 0.564 4.533 3.960 0.015 0.000 0.293 185 G HA3 0.564 4.533 3.960 0.015 0.000 0.293 185 G C -0.352 174.486 174.900 -0.103 0.000 1.392 185 G CA 0.124 45.185 45.100 -0.064 0.000 0.810 185 G HN 0.602 nan 8.290 nan 0.000 0.508 186 D N -1.489 118.899 120.400 -0.020 0.000 2.433 186 D HA 0.101 4.750 4.640 0.015 0.000 0.211 186 D C 0.742 177.168 176.300 0.211 0.000 1.114 186 D CA 0.490 54.544 54.000 0.090 0.000 0.837 186 D CB 0.677 41.517 40.800 0.066 0.000 0.984 186 D HN 0.515 nan 8.370 nan 0.000 0.505 187 T N -3.615 111.015 114.554 0.127 0.000 2.858 187 T HA 0.364 4.723 4.350 0.015 0.000 0.285 187 T C 1.281 176.078 174.700 0.162 0.000 1.052 187 T CA -0.533 61.661 62.100 0.157 0.000 1.009 187 T CB 1.739 70.612 68.868 0.009 0.000 1.241 187 T HN -0.246 nan 8.240 nan 0.000 0.542 188 V N 1.047 121.027 119.914 0.110 0.000 2.295 188 V HA -0.130 3.999 4.120 0.015 0.000 0.246 188 V C 2.956 179.037 176.094 -0.023 0.000 1.049 188 V CA 2.436 64.779 62.300 0.073 0.000 1.024 188 V CB -1.071 30.760 31.823 0.014 0.000 0.648 188 V HN 1.016 nan 8.190 nan 0.000 0.447 189 S N -0.669 114.994 115.700 -0.062 0.000 2.465 189 S HA -0.209 4.270 4.470 0.015 0.000 0.241 189 S C 1.659 176.199 174.600 -0.100 0.000 1.000 189 S CA 1.209 59.349 58.200 -0.099 0.000 0.964 189 S CB -0.355 62.775 63.200 -0.117 0.000 0.763 189 S HN 0.589 nan 8.310 nan 0.000 0.512 190 D N 0.232 120.582 120.400 -0.084 0.000 2.301 190 D HA 0.101 4.750 4.640 0.015 0.000 0.206 190 D C 1.708 177.927 176.300 -0.136 0.000 0.979 190 D CA 0.517 54.456 54.000 -0.101 0.000 0.874 190 D CB 0.097 40.843 40.800 -0.091 0.000 0.968 190 D HN 0.300 nan 8.370 nan 0.000 0.510 191 M N 0.565 120.081 119.600 -0.140 0.000 2.156 191 M HA -0.038 4.451 4.480 0.015 0.000 0.264 191 M C 1.940 178.149 176.300 -0.151 0.000 1.067 191 M CA 0.997 56.199 55.300 -0.163 0.000 1.131 191 M CB -0.638 31.886 32.600 -0.128 0.000 1.368 191 M HN -0.055 nan 8.290 nan 0.000 0.416 192 K N 0.342 120.659 120.400 -0.137 0.000 2.025 192 K HA -0.188 4.141 4.320 0.015 0.000 0.207 192 K C 1.930 178.418 176.600 -0.186 0.000 1.049 192 K CA 1.479 57.671 56.287 -0.157 0.000 0.933 192 K CB -0.332 32.072 32.500 -0.160 0.000 0.714 192 K HN 0.427 nan 8.250 nan 0.000 0.438 193 E N 0.894 120.984 120.200 -0.183 0.000 2.065 193 E HA -0.231 4.128 4.350 0.015 0.000 0.201 193 E C 2.120 178.608 176.600 -0.187 0.000 1.016 193 E CA 1.793 58.074 56.400 -0.199 0.000 0.818 193 E CB -0.370 29.236 29.700 -0.156 0.000 0.749 193 E HN 0.351 nan 8.360 nan 0.000 0.453 194 G N 0.487 109.190 108.800 -0.161 0.000 2.469 194 G HA2 -0.305 3.664 3.960 0.015 0.000 0.219 194 G HA3 -0.305 3.664 3.960 0.015 0.000 0.219 194 G C 1.807 176.602 174.900 -0.175 0.000 1.150 194 G CA 0.948 45.955 45.100 -0.154 0.000 0.763 194 G HN 0.227 nan 8.290 nan 0.000 0.561 195 R N -0.277 120.108 120.500 -0.193 0.000 2.210 195 R HA 0.075 4.424 4.340 0.015 0.000 0.203 195 R C 1.770 177.979 176.300 -0.152 0.000 1.010 195 R CA 0.285 56.272 56.100 -0.189 0.000 1.008 195 R CB 0.025 30.210 30.300 -0.191 0.000 0.923 195 R HN 0.186 nan 8.270 nan 0.000 0.469 196 N N -0.007 118.589 118.700 -0.174 0.000 2.571 196 N HA -0.049 4.700 4.740 0.015 0.000 0.189 196 N C 0.356 175.773 175.510 -0.155 0.000 1.154 196 N CA 0.789 53.728 53.050 -0.183 0.000 0.907 196 N CB 0.681 39.006 38.487 -0.269 0.000 0.977 196 N HN 0.183 nan 8.380 nan 0.000 0.449 197 A N -1.071 121.674 122.820 -0.126 0.000 2.545 197 A HA 0.526 4.854 4.320 0.015 0.000 0.263 197 A C 1.158 178.758 177.584 0.028 0.000 1.202 197 A CA 0.189 52.208 52.037 -0.030 0.000 0.959 197 A CB -0.087 18.855 19.000 -0.096 0.000 1.124 197 A HN 0.112 nan 8.150 nan 0.000 0.543 198 G N 0.127 108.893 108.800 -0.057 0.000 2.273 198 G HA2 -0.270 3.699 3.960 0.015 0.000 0.280 198 G HA3 -0.270 3.699 3.960 0.015 0.000 0.280 198 G C 0.050 174.831 174.900 -0.198 0.000 1.047 198 G CA 1.026 46.061 45.100 -0.108 0.000 0.869 198 G HN 0.493 nan 8.290 nan 0.000 0.502 199 M N -2.007 117.466 119.600 -0.212 0.000 2.821 199 M HA 0.657 5.146 4.480 0.015 0.000 0.304 199 M C -0.132 175.978 176.300 -0.315 0.000 1.233 199 M CA -1.100 54.043 55.300 -0.261 0.000 0.851 199 M CB 1.212 33.757 32.600 -0.092 0.000 1.723 199 M HN 0.135 nan 8.290 nan 0.000 0.493 200 W N 0.654 122.023 121.300 0.114 0.000 2.345 200 W HA 0.332 4.999 4.660 0.011 0.000 0.308 200 W C -0.404 176.133 176.519 0.030 0.000 1.273 200 W CA -0.390 57.083 57.345 0.213 0.000 1.243 200 W CB 0.330 29.957 29.460 0.278 0.000 1.260 200 W HN 0.345 nan 8.180 nan 0.000 0.509 201 T N 3.366 117.950 114.554 0.050 0.000 2.743 201 T HA 0.481 4.840 4.350 0.015 0.000 0.292 201 T C -0.491 174.220 174.700 0.019 0.000 0.972 201 T CA -0.629 61.431 62.100 -0.067 0.000 0.967 201 T CB 0.778 69.501 68.868 -0.242 0.000 0.926 201 T HN 0.105 nan 8.240 nan 0.000 0.459 202 V N 2.688 122.607 119.914 0.008 0.000 2.525 202 V HA 0.744 4.873 4.120 0.015 0.000 0.299 202 V C 0.608 176.602 176.094 -0.167 0.000 1.034 202 V CA -0.927 61.374 62.300 0.002 0.000 0.863 202 V CB 1.957 33.832 31.823 0.087 0.000 0.999 202 V HN 1.004 nan 8.190 nan 0.000 0.423 203 G N 2.905 111.490 108.800 -0.358 0.000 2.412 203 G HA2 0.646 4.615 3.960 0.015 0.000 0.318 203 G HA3 0.646 4.615 3.960 0.015 0.000 0.318 203 G C -0.823 173.948 174.900 -0.214 0.000 1.146 203 G CA -0.496 44.220 45.100 -0.640 0.000 0.882 203 G HN 0.560 nan 8.290 nan 0.000 0.501 204 V N 1.364 121.248 119.914 -0.050 0.000 2.732 204 V HA 0.442 4.571 4.120 0.015 0.000 0.310 204 V C 0.567 176.795 176.094 0.224 0.000 1.053 204 V CA -0.483 61.868 62.300 0.086 0.000 0.957 204 V CB 1.661 33.494 31.823 0.016 0.000 1.018 204 V HN 0.746 nan 8.190 nan 0.000 0.452 205 I N 1.378 122.032 120.570 0.141 0.000 3.523 205 I HA 0.211 4.390 4.170 0.015 0.000 0.244 205 I C 0.385 176.491 176.117 -0.019 0.000 1.110 205 I CA -0.018 61.334 61.300 0.087 0.000 1.517 205 I CB 0.134 38.172 38.000 0.063 0.000 1.505 205 I HN 0.321 nan 8.210 nan 0.000 0.460 206 L N 3.292 124.491 121.223 -0.039 0.000 2.638 206 L HA 0.126 4.475 4.340 0.015 0.000 0.273 206 L C 0.824 177.500 176.870 -0.323 0.000 1.147 206 L CA 0.712 55.501 54.840 -0.086 0.000 0.941 206 L CB -0.435 41.609 42.059 -0.025 0.000 1.251 206 L HN 0.701 nan 8.230 nan 0.000 0.479 207 G N 1.446 109.982 108.800 -0.440 0.000 2.154 207 G HA2 -0.227 3.742 3.960 0.015 0.000 0.186 207 G HA3 -0.227 3.742 3.960 0.015 0.000 0.186 207 G C 0.243 174.915 174.900 -0.380 0.000 1.000 207 G CA 0.106 44.587 45.100 -1.032 0.000 0.664 207 G HN 0.672 nan 8.290 nan 0.000 0.513 208 S N -0.971 114.629 115.700 -0.168 0.000 2.623 208 S HA 0.786 5.265 4.470 0.015 0.000 0.278 208 S C 1.332 175.891 174.600 -0.069 0.000 1.148 208 S CA 0.683 58.841 58.200 -0.069 0.000 1.028 208 S CB 1.693 64.898 63.200 0.008 0.000 1.145 208 S HN 1.024 nan 8.310 nan 0.000 0.523 209 S N -0.822 114.842 115.700 -0.061 0.000 2.506 209 S HA 0.167 4.646 4.470 0.015 0.000 0.219 209 S C 0.672 175.205 174.600 -0.112 0.000 1.031 209 S CA -0.299 57.831 58.200 -0.116 0.000 0.911 209 S CB -0.367 62.771 63.200 -0.103 0.000 0.812 209 S HN 0.651 nan 8.310 nan 0.000 0.497 210 E N 0.924 121.072 120.200 -0.088 0.000 2.335 210 E HA 0.179 4.538 4.350 0.015 0.000 0.191 210 E C 0.321 176.842 176.600 -0.133 0.000 1.077 210 E CA 0.012 56.337 56.400 -0.125 0.000 1.010 210 E CB 0.669 30.270 29.700 -0.166 0.000 1.141 210 E HN 0.417 nan 8.360 nan 0.000 0.452 211 L N -1.249 119.917 121.223 -0.095 0.000 3.227 211 L HA 0.287 4.636 4.340 0.015 0.000 0.287 211 L C 0.992 177.847 176.870 -0.025 0.000 1.161 211 L CA 0.638 55.444 54.840 -0.057 0.000 1.048 211 L CB 0.474 42.511 42.059 -0.036 0.000 1.541 211 L HN 0.087 nan 8.230 nan 0.000 0.590 212 G N 2.346 111.096 108.800 -0.083 0.000 2.040 212 G HA2 -0.211 3.758 3.960 0.015 0.000 0.246 212 G HA3 -0.211 3.758 3.960 0.015 0.000 0.246 212 G C -0.265 174.659 174.900 0.040 0.000 0.758 212 G CA 1.387 46.386 45.100 -0.168 0.000 1.069 212 G HN 0.328 nan 8.290 nan 0.000 0.367 213 L N 0.100 121.433 121.223 0.184 0.000 2.257 213 L HA 0.838 5.187 4.340 0.015 0.000 0.257 213 L C 0.553 177.671 176.870 0.413 0.000 1.033 213 L CA -0.600 54.412 54.840 0.288 0.000 0.835 213 L CB 2.027 44.199 42.059 0.188 0.000 1.398 213 L HN 0.156 nan 8.230 nan 0.000 0.429 214 T N -0.418 114.283 114.554 0.245 0.000 2.944 214 T HA 0.263 4.622 4.350 0.015 0.000 0.284 214 T C 0.779 175.344 174.700 -0.225 0.000 1.010 214 T CA -0.451 61.683 62.100 0.058 0.000 1.025 214 T CB 1.502 70.346 68.868 -0.040 0.000 1.079 214 T HN 0.604 nan 8.240 nan 0.000 0.516 215 E N 0.795 120.583 120.200 -0.687 0.000 2.017 215 E HA -0.095 4.264 4.350 0.015 0.000 0.193 215 E C 0.136 176.570 176.600 -0.277 0.000 0.997 215 E CA 1.146 57.060 56.400 -0.809 0.000 0.804 215 E CB 0.175 29.438 29.700 -0.729 0.000 0.757 215 E HN 0.568 nan 8.360 nan 0.000 0.448 216 E N 0.230 120.304 120.200 -0.211 0.000 2.261 216 E HA 0.137 4.496 4.350 0.015 0.000 0.239 216 E C -0.281 176.270 176.600 -0.082 0.000 0.991 216 E CA 0.048 56.380 56.400 -0.112 0.000 0.847 216 E CB 0.887 30.528 29.700 -0.098 0.000 1.223 216 E HN 0.194 nan 8.360 nan 0.000 0.446 217 E N 0.566 120.737 120.200 -0.049 0.000 1.669 217 E HA -0.055 4.304 4.350 0.015 0.000 0.205 217 E C 0.866 177.474 176.600 0.012 0.000 0.997 217 E CA 0.162 56.554 56.400 -0.014 0.000 1.175 217 E CB 0.451 30.151 29.700 0.001 0.000 4.216 217 E HN 0.221 nan 8.360 nan 0.000 0.831 218 V N 1.402 121.324 119.914 0.014 0.000 3.506 218 V HA 0.037 4.166 4.120 0.015 0.000 0.263 218 V C 1.526 177.641 176.094 0.035 0.000 1.203 218 V CA 1.337 63.668 62.300 0.051 0.000 1.133 218 V CB 0.201 32.093 31.823 0.114 0.000 0.802 218 V HN 0.191 nan 8.190 nan 0.000 0.459 219 E N 0.251 120.457 120.200 0.009 0.000 2.075 219 E HA 0.036 4.395 4.350 0.015 0.000 0.190 219 E C 0.459 177.062 176.600 0.005 0.000 0.969 219 E CA 0.390 56.794 56.400 0.007 0.000 0.815 219 E CB 0.013 29.708 29.700 -0.009 0.000 0.776 219 E HN 0.549 nan 8.360 nan 0.000 0.457 220 N N 1.360 120.060 118.700 -0.000 0.000 3.245 220 N HA 0.104 4.853 4.740 0.015 0.000 0.296 220 N C -0.521 174.993 175.510 0.007 0.000 1.254 220 N CA 0.351 53.401 53.050 0.001 0.000 1.190 220 N CB 0.500 38.983 38.487 -0.006 0.000 1.460 220 N HN 0.072 nan 8.380 nan 0.000 0.538 221 M N 1.531 121.139 119.600 0.012 0.000 2.106 221 M HA 0.118 4.607 4.480 0.015 0.000 0.288 221 M C 0.249 176.558 176.300 0.014 0.000 0.941 221 M CA -0.491 54.819 55.300 0.017 0.000 0.934 221 M CB 1.747 34.363 32.600 0.026 0.000 1.551 221 M HN 0.177 nan 8.290 nan 0.000 0.437 222 D N 2.107 122.514 120.400 0.012 0.000 2.653 222 D HA -0.266 4.383 4.640 0.015 0.000 0.199 222 D C 0.996 177.301 176.300 0.009 0.000 1.042 222 D CA 2.081 56.087 54.000 0.009 0.000 0.876 222 D CB 0.038 40.843 40.800 0.009 0.000 1.010 222 D HN 0.724 nan 8.370 nan 0.000 0.473 223 S N -3.382 112.324 115.700 0.010 0.000 1.240 223 S HA -0.144 4.335 4.470 0.015 0.000 0.254 223 S C 1.037 175.642 174.600 0.008 0.000 0.560 223 S CA 0.488 58.694 58.200 0.009 0.000 0.924 223 S CB -1.218 61.986 63.200 0.008 0.000 0.772 223 S HN 0.092 nan 8.310 nan 0.000 0.486 224 V N 2.520 122.438 119.914 0.006 0.000 3.444 224 V HA 0.081 4.210 4.120 0.015 0.000 0.271 224 V C 1.888 177.985 176.094 0.005 0.000 1.188 224 V CA 2.092 64.395 62.300 0.004 0.000 1.168 224 V CB -0.087 31.738 31.823 0.003 0.000 0.810 224 V HN 0.475 nan 8.190 nan 0.000 0.500 225 E N -0.768 119.437 120.200 0.007 0.000 2.132 225 E HA -0.042 4.317 4.350 0.015 0.000 0.193 225 E C 2.052 178.658 176.600 0.009 0.000 0.951 225 E CA 0.217 56.621 56.400 0.008 0.000 0.843 225 E CB 0.157 29.863 29.700 0.011 0.000 0.807 225 E HN 0.373 nan 8.360 nan 0.000 0.467 226 L N 1.767 122.998 121.223 0.013 0.000 1.955 226 L HA -0.154 4.195 4.340 0.015 0.000 0.213 226 L C 2.272 179.148 176.870 0.009 0.000 1.072 226 L CA 1.824 56.673 54.840 0.016 0.000 0.755 226 L CB -0.588 41.483 42.059 0.021 0.000 0.888 226 L HN -0.019 nan 8.230 nan 0.000 0.432 227 R N -0.896 119.609 120.500 0.008 0.000 2.332 227 R HA -0.224 4.125 4.340 0.015 0.000 0.239 227 R C 2.026 178.325 176.300 -0.001 0.000 1.160 227 R CA 1.529 57.631 56.100 0.004 0.000 1.020 227 R CB -0.092 30.210 30.300 0.004 0.000 0.859 227 R HN 0.661 nan 8.270 nan 0.000 0.478 228 E N -0.360 119.838 120.200 -0.003 0.000 2.256 228 E HA -0.050 4.309 4.350 0.015 0.000 0.198 228 E C 1.485 178.074 176.600 -0.018 0.000 0.908 228 E CA 0.071 56.465 56.400 -0.010 0.000 0.915 228 E CB 0.148 29.843 29.700 -0.009 0.000 0.890 228 E HN 0.012 nan 8.360 nan 0.000 0.484 229 K N 0.959 121.350 120.400 -0.014 0.000 2.281 229 K HA -0.117 4.212 4.320 0.015 0.000 0.203 229 K C 2.149 178.725 176.600 -0.041 0.000 1.046 229 K CA 1.360 57.632 56.287 -0.024 0.000 0.938 229 K CB -0.278 32.215 32.500 -0.012 0.000 0.737 229 K HN 0.412 nan 8.250 nan 0.000 0.458 230 I N -1.101 119.451 120.570 -0.030 0.000 2.928 230 I HA -0.128 4.051 4.170 0.015 0.000 0.266 230 I C 1.777 177.862 176.117 -0.053 0.000 1.234 230 I CA 1.262 62.539 61.300 -0.039 0.000 1.483 230 I CB 0.070 38.062 38.000 -0.013 0.000 1.097 230 I HN 0.092 nan 8.210 nan 0.000 0.455 231 E N 0.801 120.974 120.200 -0.044 0.000 2.122 231 E HA -0.085 4.274 4.350 0.015 0.000 0.190 231 E C 2.009 178.565 176.600 -0.072 0.000 0.977 231 E CA 1.042 57.416 56.400 -0.044 0.000 0.820 231 E CB 0.020 29.703 29.700 -0.027 0.000 0.770 231 E HN 0.392 nan 8.360 nan 0.000 0.462 232 V N 0.364 120.232 119.914 -0.076 0.000 2.688 232 V HA -0.217 3.912 4.120 0.015 0.000 0.256 232 V C 1.989 177.989 176.094 -0.157 0.000 1.084 232 V CA 1.457 63.702 62.300 -0.092 0.000 1.103 232 V CB -0.221 31.558 31.823 -0.074 0.000 0.688 232 V HN 0.239 nan 8.190 nan 0.000 0.480 233 V N -0.678 119.112 119.914 -0.206 0.000 3.263 233 V HA 0.059 4.188 4.120 0.015 0.000 0.248 233 V C 2.311 178.097 176.094 -0.514 0.000 1.145 233 V CA 0.954 63.016 62.300 -0.398 0.000 1.107 233 V CB -0.427 31.155 31.823 -0.401 0.000 0.797 233 V HN 0.439 nan 8.190 nan 0.000 0.467 234 R N 0.766 121.129 120.500 -0.227 0.000 2.280 234 R HA -0.048 4.301 4.340 0.015 0.000 0.207 234 R C 1.714 178.002 176.300 -0.021 0.000 1.043 234 R CA 0.978 57.044 56.100 -0.058 0.000 1.006 234 R CB -0.095 30.211 30.300 0.011 0.000 0.885 234 R HN 0.479 nan 8.270 nan 0.000 0.467 235 N N 0.348 118.999 118.700 -0.082 0.000 2.322 235 N HA -0.004 4.745 4.740 0.015 0.000 0.181 235 N C 1.348 176.831 175.510 -0.045 0.000 1.088 235 N CA 0.126 53.152 53.050 -0.040 0.000 0.885 235 N CB 0.308 38.767 38.487 -0.046 0.000 1.013 235 N HN 0.189 nan 8.380 nan 0.000 0.472 236 R N -0.797 119.626 120.500 -0.127 0.000 2.161 236 R HA 0.072 4.421 4.340 0.015 0.000 0.213 236 R C 1.294 177.613 176.300 0.030 0.000 1.055 236 R CA 0.669 56.704 56.100 -0.108 0.000 0.996 236 R CB 0.083 30.253 30.300 -0.217 0.000 0.901 236 R HN 0.045 nan 8.270 nan 0.000 0.456 237 F N -0.190 119.741 119.950 -0.033 0.000 2.049 237 F HA -0.103 4.434 4.527 0.017 0.000 0.288 237 F C 2.308 178.088 175.800 -0.033 0.000 1.141 237 F CA 0.598 58.578 58.000 -0.033 0.000 1.165 237 F CB -1.149 37.840 39.000 -0.020 0.000 1.012 237 F HN -0.301 nan 8.300 nan 0.000 0.475 238 V N 0.216 120.258 119.914 0.214 0.000 2.428 238 V HA -0.334 3.795 4.120 0.015 0.000 0.255 238 V C 2.134 178.258 176.094 0.050 0.000 1.080 238 V CA 2.238 64.594 62.300 0.093 0.000 1.083 238 V CB -0.797 31.066 31.823 0.067 0.000 0.665 238 V HN 0.388 nan 8.190 nan 0.000 0.461 239 E N -0.474 119.754 120.200 0.047 0.000 2.482 239 E HA -0.084 4.275 4.350 0.015 0.000 0.196 239 E C 1.027 177.633 176.600 0.010 0.000 1.047 239 E CA 0.217 56.627 56.400 0.017 0.000 0.869 239 E CB 0.087 29.790 29.700 0.004 0.000 0.836 239 E HN 0.573 nan 8.360 nan 0.000 0.520 240 N N -0.499 118.215 118.700 0.024 0.000 2.351 240 N HA 0.112 4.861 4.740 0.015 0.000 0.254 240 N C -0.194 175.296 175.510 -0.033 0.000 1.241 240 N CA 0.600 53.648 53.050 -0.003 0.000 0.883 240 N CB 1.602 40.094 38.487 0.009 0.000 1.202 240 N HN 0.183 nan 8.380 nan 0.000 0.512 241 G N 0.351 109.133 108.800 -0.030 0.000 2.164 241 G HA2 -0.171 3.798 3.960 0.015 0.000 0.212 241 G HA3 -0.171 3.798 3.960 0.015 0.000 0.212 241 G C 0.004 174.842 174.900 -0.105 0.000 1.031 241 G CA -0.060 45.001 45.100 -0.065 0.000 0.730 241 G HN 0.491 nan 8.290 nan 0.000 0.501 242 A N -0.437 122.353 122.820 -0.049 0.000 2.328 242 A HA 0.751 5.080 4.320 0.015 0.000 0.284 242 A C 0.798 178.381 177.584 -0.001 0.000 1.160 242 A CA 0.403 52.405 52.037 -0.059 0.000 0.818 242 A CB 0.356 19.353 19.000 -0.005 0.000 1.087 242 A HN 0.576 nan 8.150 nan 0.000 0.504 243 H N 1.300 120.348 119.070 -0.036 0.000 2.415 243 H HA 0.167 4.732 4.556 0.014 0.000 0.297 243 H C -0.516 174.406 175.328 -0.677 0.000 1.048 243 H CA 0.894 56.772 56.048 -0.283 0.000 1.365 243 H CB 0.270 30.006 29.762 -0.044 0.000 1.421 243 H HN 0.660 nan 8.280 nan 0.000 0.533 244 F N -0.818 119.220 119.950 0.148 0.000 2.650 244 F HA 0.357 4.894 4.527 0.016 0.000 0.320 244 F C -0.285 175.535 175.800 0.035 0.000 1.091 244 F CA -1.054 56.984 58.000 0.063 0.000 0.962 244 F CB 1.934 40.954 39.000 0.033 0.000 1.363 244 F HN -0.365 nan 8.300 nan 0.000 0.482 245 T N 3.268 117.977 114.554 0.259 0.000 2.864 245 T HA 0.643 5.002 4.350 0.015 0.000 0.310 245 T C -0.613 174.166 174.700 0.131 0.000 1.040 245 T CA -0.408 61.798 62.100 0.176 0.000 0.977 245 T CB 0.287 69.241 68.868 0.144 0.000 0.976 245 T HN 0.530 nan 8.240 nan 0.000 0.459 246 I N -0.457 120.180 120.570 0.111 0.000 2.693 246 I HA 0.616 4.795 4.170 0.015 0.000 0.303 246 I C 0.718 176.878 176.117 0.071 0.000 1.025 246 I CA -0.955 60.388 61.300 0.071 0.000 1.086 246 I CB 2.369 40.391 38.000 0.036 0.000 1.268 246 I HN 0.340 nan 8.210 nan 0.000 0.440 247 E N 1.407 121.632 120.200 0.042 0.000 2.216 247 E HA 0.060 4.419 4.350 0.015 0.000 0.192 247 E C 0.047 176.650 176.600 0.005 0.000 0.973 247 E CA 0.938 57.355 56.400 0.029 0.000 0.851 247 E CB 0.533 30.246 29.700 0.023 0.000 0.804 247 E HN 0.886 nan 8.360 nan 0.000 0.477 248 T N -3.036 111.516 114.554 -0.003 0.000 2.840 248 T HA 0.319 4.678 4.350 0.015 0.000 0.317 248 T C -0.366 174.321 174.700 -0.022 0.000 1.401 248 T CA -0.771 61.314 62.100 -0.026 0.000 1.028 248 T CB 1.148 70.004 68.868 -0.021 0.000 1.317 248 T HN -0.094 nan 8.240 nan 0.000 0.495 249 M N 2.436 122.013 119.600 -0.040 0.000 3.663 249 M HA 0.205 4.694 4.480 0.015 0.000 0.198 249 M C 0.702 176.986 176.300 -0.028 0.000 1.365 249 M CA 0.088 55.369 55.300 -0.032 0.000 1.595 249 M CB -0.476 32.087 32.600 -0.063 0.000 1.120 249 M HN 0.517 nan 8.290 nan 0.000 0.522 250 Q N -0.868 118.920 119.800 -0.020 0.000 2.164 250 Q HA 0.139 4.488 4.340 0.015 0.000 0.226 250 Q C 0.138 176.128 176.000 -0.016 0.000 0.813 250 Q CA 0.258 56.051 55.803 -0.017 0.000 0.978 250 Q CB 0.526 29.255 28.738 -0.015 0.000 1.149 250 Q HN 0.624 nan 8.270 nan 0.000 0.489 251 E N 0.499 120.690 120.200 -0.016 0.000 2.499 251 E HA 0.116 4.475 4.350 0.015 0.000 0.199 251 E C 1.165 177.741 176.600 -0.040 0.000 1.016 251 E CA -0.076 56.309 56.400 -0.025 0.000 0.933 251 E CB 0.514 30.204 29.700 -0.017 0.000 1.050 251 E HN 0.021 nan 8.360 nan 0.000 0.462 252 L N 0.843 122.049 121.223 -0.029 0.000 2.168 252 L HA 0.044 4.393 4.340 0.015 0.000 0.203 252 L C 1.887 178.721 176.870 -0.060 0.000 1.078 252 L CA 1.097 55.914 54.840 -0.040 0.000 0.780 252 L CB 0.338 42.411 42.059 0.022 0.000 0.939 252 L HN -0.050 nan 8.230 nan 0.000 0.451 253 E N -0.405 119.774 120.200 -0.035 0.000 2.501 253 E HA -0.167 4.192 4.350 0.015 0.000 0.203 253 E C 1.855 178.418 176.600 -0.062 0.000 1.072 253 E CA 0.978 57.354 56.400 -0.039 0.000 0.885 253 E CB 0.051 29.739 29.700 -0.021 0.000 0.813 253 E HN 0.669 nan 8.360 nan 0.000 0.556 254 S N -1.181 114.470 115.700 -0.081 0.000 2.691 254 S HA -0.019 4.460 4.470 0.015 0.000 0.241 254 S C 1.760 176.274 174.600 -0.144 0.000 1.077 254 S CA 0.024 58.171 58.200 -0.088 0.000 0.900 254 S CB -0.068 63.090 63.200 -0.070 0.000 0.805 254 S HN 0.040 nan 8.310 nan 0.000 0.529 255 V N 2.257 122.034 119.914 -0.228 0.000 3.504 255 V HA 0.086 4.215 4.120 0.015 0.000 0.273 255 V C 1.869 177.683 176.094 -0.466 0.000 1.228 255 V CA 1.470 63.494 62.300 -0.460 0.000 1.189 255 V CB -1.160 30.297 31.823 -0.610 0.000 0.881 255 V HN 0.574 nan 8.190 nan 0.000 0.529 256 M N -0.544 118.893 119.600 -0.271 0.000 2.755 256 M HA 0.050 4.539 4.480 0.015 0.000 0.247 256 M C 2.131 178.308 176.300 -0.206 0.000 1.275 256 M CA 1.093 56.254 55.300 -0.231 0.000 1.252 256 M CB 0.216 32.731 32.600 -0.142 0.000 1.215 256 M HN 0.196 nan 8.290 nan 0.000 0.527 257 E N -0.520 119.594 120.200 -0.143 0.000 2.171 257 E HA -0.307 4.052 4.350 0.015 0.000 0.197 257 E C 1.722 178.240 176.600 -0.137 0.000 0.997 257 E CA 1.734 58.063 56.400 -0.118 0.000 0.810 257 E CB -0.395 29.259 29.700 -0.076 0.000 0.738 257 E HN 0.578 nan 8.360 nan 0.000 0.467 258 H N 1.051 119.995 119.070 -0.210 0.000 2.293 258 H HA -0.080 4.484 4.556 0.014 0.000 0.300 258 H C 1.954 177.154 175.328 -0.214 0.000 1.082 258 H CA 1.873 57.807 56.048 -0.189 0.000 1.308 258 H CB -0.175 29.466 29.762 -0.202 0.000 1.375 258 H HN 0.075 nan 8.280 nan 0.000 0.495 259 I N -0.144 120.191 120.570 -0.391 0.000 2.315 259 I HA -0.193 3.986 4.170 0.015 0.000 0.251 259 I C 0.394 176.284 176.117 -0.379 0.000 1.125 259 I CA 1.270 62.269 61.300 -0.502 0.000 1.392 259 I CB -0.418 37.143 38.000 -0.731 0.000 1.065 259 I HN 0.443 nan 8.210 nan 0.000 0.424 260 E N 0.000 120.022 120.200 -0.297 0.000 2.725 260 E HA 0.000 4.359 4.350 0.015 0.000 0.291 260 E CA 0.000 56.277 56.400 -0.206 0.000 0.976 260 E CB 0.000 29.589 29.700 -0.184 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440