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 3cqh_1_B DATA FIRST_RESID 6 DATA SEQUENCE IPLGIYEKAL PAXECWLERL QLAKTLGFDF VEXSVDETDE RLSRLDWSRE DATA SEQUENCE QRLALVNAIV ETGVRVPSXC LSAHRRFPLG SEDDAVRAQG LEIXRKAIQF DATA SEQUENCE AQDVGIRVIQ LAGYDVYYQE ANNETRRRFR DGLKESVEXA SRAQVTLAXE DATA SEQUENCE IXXXXXXXXX XXXXXXXXXL NNPWFQLYPD IGNLSAXXXX VQXELQAGIG DATA SEQUENCE HIVAVHVKDT KPGVFKNVPF GEGVVDFERC FETLKQSGYC GPYLIEXWSE DATA SEQUENCE TAEDPAAEVA KARDWVKARX AKAG 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.212 176.117 0.159 0.000 1.063 6 I CA 0.000 61.365 61.300 0.108 0.000 1.566 6 I CB 0.000 38.052 38.000 0.087 0.000 1.214 7 P HA 0.372 nan 4.420 nan 0.000 0.271 7 P C -1.199 176.384 177.300 0.473 0.000 1.226 7 P CA -0.166 63.123 63.100 0.315 0.000 0.765 7 P CB 0.921 32.779 31.700 0.263 0.000 0.835 8 L N 3.220 124.670 121.223 0.378 0.000 2.356 8 L HA 0.774 5.114 4.340 0.001 0.000 0.277 8 L C 0.018 176.887 176.870 -0.001 0.000 0.996 8 L CA -0.039 54.963 54.840 0.271 0.000 0.822 8 L CB 1.622 43.775 42.059 0.157 0.000 1.256 8 L HN 0.539 nan 8.230 nan 0.000 0.413 9 G N 3.828 112.335 108.800 -0.489 0.000 2.600 9 G HA2 0.660 4.620 3.960 0.001 0.000 0.303 9 G HA3 0.660 4.620 3.960 0.001 0.000 0.303 9 G C -1.823 172.673 174.900 -0.674 0.000 1.253 9 G CA -0.519 43.810 45.100 -1.285 0.000 0.974 9 G HN 0.541 nan 8.290 nan 0.000 0.483 10 I N -0.216 119.853 120.570 -0.836 0.000 2.498 10 I HA 0.471 4.642 4.170 0.001 0.000 0.290 10 I C -1.102 174.858 176.117 -0.261 0.000 1.032 10 I CA -1.437 59.398 61.300 -0.776 0.000 1.073 10 I CB 1.686 38.821 38.000 -1.441 0.000 1.251 10 I HN 0.469 nan 8.210 nan 0.000 0.426 11 Y N 5.862 125.994 120.300 -0.280 0.000 2.610 11 Y HA 0.029 4.579 4.550 0.001 0.000 0.332 11 Y C 1.653 177.441 175.900 -0.188 0.000 1.201 11 Y CA 0.646 58.628 58.100 -0.197 0.000 1.465 11 Y CB 0.576 38.838 38.460 -0.330 0.000 1.283 11 Y HN 0.831 nan 8.280 nan 0.000 0.563 12 E N 3.564 123.535 120.200 -0.383 0.000 2.114 12 E HA -0.295 4.055 4.350 0.001 0.000 0.199 12 E C 1.134 177.433 176.600 -0.502 0.000 1.008 12 E CA 2.095 58.260 56.400 -0.392 0.000 0.810 12 E CB 0.064 29.598 29.700 -0.277 0.000 0.739 12 E HN 0.746 nan 8.360 nan 0.000 0.456 13 K N -0.569 119.329 120.400 -0.837 0.000 2.525 13 K HA 0.032 4.352 4.320 0.001 0.000 0.192 13 K C 1.591 178.013 176.600 -0.296 0.000 1.029 13 K CA 0.391 56.366 56.287 -0.519 0.000 1.029 13 K CB 0.262 32.433 32.500 -0.550 0.000 0.814 13 K HN 0.137 nan 8.250 nan 0.000 0.503 14 A N 0.808 123.463 122.820 -0.276 0.000 2.123 14 A HA 0.093 4.414 4.320 0.001 0.000 0.214 14 A C 0.802 178.322 177.584 -0.107 0.000 1.152 14 A CA 0.443 52.392 52.037 -0.146 0.000 0.728 14 A CB 0.044 18.960 19.000 -0.139 0.000 0.814 14 A HN 0.102 nan 8.150 nan 0.000 0.464 15 L N -0.307 120.827 121.223 -0.147 0.000 2.330 15 L HA 0.407 4.747 4.340 0.001 0.000 0.271 15 L C -2.630 174.170 176.870 -0.117 0.000 1.013 15 L CA -2.609 52.160 54.840 -0.119 0.000 0.816 15 L CB 1.395 43.367 42.059 -0.144 0.000 1.287 15 L HN -0.125 nan 8.230 nan 0.000 0.435 16 P HA 0.025 nan 4.420 nan 0.000 0.264 16 P C -0.681 176.553 177.300 -0.110 0.000 1.183 16 P CA 0.137 63.191 63.100 -0.077 0.000 0.763 16 P CB 0.644 32.311 31.700 -0.056 0.000 0.807 20 C N 0.240 119.496 119.300 -0.073 0.000 2.639 20 C HA 0.321 4.781 4.460 0.001 0.000 0.360 20 C C 1.555 176.510 174.990 -0.059 0.000 1.351 20 C CA -0.315 58.684 59.018 -0.031 0.000 2.408 20 C CB -0.192 27.571 27.740 0.039 0.000 2.517 20 C HN 1.045 nan 8.230 nan 0.000 0.696 21 W N -0.002 121.349 121.300 0.085 0.000 2.350 21 W HA -0.043 4.617 4.660 0.000 0.000 0.289 21 W C 2.358 178.920 176.519 0.071 0.000 1.215 21 W CA 1.326 58.734 57.345 0.104 0.000 1.236 21 W CB -0.527 29.034 29.460 0.169 0.000 1.130 21 W HN 0.738 nan 8.180 nan 0.000 0.541 22 L N 0.968 122.326 121.223 0.225 0.000 2.042 22 L HA -0.217 4.123 4.340 0.001 0.000 0.210 22 L C 2.048 178.972 176.870 0.090 0.000 1.076 22 L CA 2.055 56.981 54.840 0.144 0.000 0.749 22 L CB -1.027 41.089 42.059 0.095 0.000 0.893 22 L HN 0.059 nan 8.230 nan 0.000 0.432 23 E N -0.767 119.458 120.200 0.042 0.000 2.051 23 E HA -0.237 4.113 4.350 0.001 0.000 0.192 23 E C 2.266 178.858 176.600 -0.013 0.000 0.991 23 E CA 1.338 57.740 56.400 0.004 0.000 0.799 23 E CB -0.206 29.479 29.700 -0.025 0.000 0.748 23 E HN 0.497 nan 8.360 nan 0.000 0.449 24 R N 0.559 121.019 120.500 -0.066 0.000 2.091 24 R HA -0.133 4.207 4.340 0.001 0.000 0.238 24 R C 2.498 178.815 176.300 0.028 0.000 1.136 24 R CA 1.164 57.205 56.100 -0.098 0.000 0.959 24 R CB -0.376 29.738 30.300 -0.310 0.000 0.856 24 R HN 0.194 nan 8.270 nan 0.000 0.437 25 L N 0.354 121.650 121.223 0.121 0.000 2.109 25 L HA -0.160 4.181 4.340 0.001 0.000 0.207 25 L C 2.501 179.442 176.870 0.117 0.000 1.086 25 L CA 1.246 56.186 54.840 0.166 0.000 0.760 25 L CB -0.384 41.808 42.059 0.222 0.000 0.910 25 L HN 0.246 nan 8.230 nan 0.000 0.437 26 Q N -0.290 119.563 119.800 0.088 0.000 2.084 26 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 26 Q C 2.223 178.260 176.000 0.062 0.000 0.978 26 Q CA 1.339 57.183 55.803 0.068 0.000 0.844 26 Q CB -0.177 28.591 28.738 0.051 0.000 0.898 26 Q HN 0.297 nan 8.270 nan 0.000 0.426 27 L N 0.566 121.819 121.223 0.050 0.000 2.046 27 L HA -0.134 4.206 4.340 0.001 0.000 0.208 27 L C 2.112 179.038 176.870 0.094 0.000 1.077 27 L CA 2.093 56.963 54.840 0.051 0.000 0.747 27 L CB -0.805 41.266 42.059 0.020 0.000 0.896 27 L HN 0.133 nan 8.230 nan 0.000 0.432 28 A N -0.682 122.204 122.820 0.110 0.000 1.933 28 A HA -0.272 4.049 4.320 0.001 0.000 0.218 28 A C 2.443 180.157 177.584 0.217 0.000 1.175 28 A CA 1.983 54.135 52.037 0.191 0.000 0.628 28 A CB -0.592 18.495 19.000 0.145 0.000 0.814 28 A HN 0.508 nan 8.150 nan 0.000 0.444 29 K N -0.351 120.133 120.400 0.140 0.000 2.026 29 K HA -0.161 4.160 4.320 0.001 0.000 0.208 29 K C 2.209 178.848 176.600 0.064 0.000 1.048 29 K CA 2.128 58.476 56.287 0.101 0.000 0.929 29 K CB -0.408 32.142 32.500 0.084 0.000 0.713 29 K HN 0.619 nan 8.250 nan 0.000 0.439 30 T N -0.450 114.140 114.554 0.060 0.000 2.833 30 T HA -0.133 4.217 4.350 0.001 0.000 0.269 30 T C 1.744 176.457 174.700 0.020 0.000 1.054 30 T CA 1.193 63.313 62.100 0.034 0.000 1.135 30 T CB -0.338 68.550 68.868 0.032 0.000 0.869 30 T HN 0.199 nan 8.240 nan 0.000 0.466 31 L N 0.835 122.093 121.223 0.058 0.000 2.610 31 L HA 0.321 4.662 4.340 0.001 0.000 0.232 31 L C 2.011 178.761 176.870 -0.200 0.000 1.149 31 L CA 0.481 55.333 54.840 0.020 0.000 0.872 31 L CB -0.616 41.575 42.059 0.221 0.000 0.992 31 L HN 0.641 nan 8.230 nan 0.000 0.447 32 G N -0.596 108.121 108.800 -0.139 0.000 2.136 32 G HA2 -0.296 3.665 3.960 0.001 0.000 0.242 32 G HA3 -0.296 3.665 3.960 0.001 0.000 0.242 32 G C 0.029 174.748 174.900 -0.301 0.000 0.989 32 G CA -0.432 44.535 45.100 -0.223 0.000 0.682 32 G HN 0.156 nan 8.290 nan 0.000 0.522 33 F N 0.870 120.810 119.950 -0.017 0.000 2.384 33 F HA 0.436 4.963 4.527 0.001 0.000 0.338 33 F C 1.380 177.183 175.800 0.005 0.000 1.103 33 F CA -0.671 57.302 58.000 -0.044 0.000 1.157 33 F CB 0.975 39.920 39.000 -0.091 0.000 1.167 33 F HN -0.052 nan 8.300 nan 0.000 0.529 34 D N 1.937 122.473 120.400 0.227 0.000 2.277 34 D HA -0.013 4.627 4.640 0.001 0.000 0.208 34 D C -0.076 176.460 176.300 0.394 0.000 0.962 34 D CA 1.292 55.461 54.000 0.280 0.000 0.865 34 D CB 0.171 41.179 40.800 0.348 0.000 0.939 34 D HN 0.348 nan 8.370 nan 0.000 0.510 35 F N -1.867 118.208 119.950 0.208 0.000 2.741 35 F HA 0.546 5.073 4.527 0.000 0.000 0.313 35 F C -1.564 174.331 175.800 0.159 0.000 1.153 35 F CA -1.356 56.744 58.000 0.167 0.000 0.931 35 F CB 1.100 40.183 39.000 0.138 0.000 1.335 35 F HN -0.399 nan 8.300 nan 0.000 0.460 36 V N 1.264 121.378 119.914 0.333 0.000 2.680 36 V HA 0.479 4.600 4.120 0.001 0.000 0.309 36 V C -0.367 175.977 176.094 0.418 0.000 1.052 36 V CA -0.621 61.816 62.300 0.228 0.000 0.908 36 V CB 1.582 33.571 31.823 0.275 0.000 1.001 36 V HN 0.948 nan 8.190 nan 0.000 0.431 40 V N 5.801 125.716 119.914 0.002 0.000 2.284 40 V HA 0.426 4.547 4.120 0.001 0.000 0.274 40 V C -0.071 176.008 176.094 -0.024 0.000 1.023 40 V CA -0.501 61.751 62.300 -0.081 0.000 0.808 40 V CB 0.804 32.509 31.823 -0.197 0.000 1.035 40 V HN 0.930 nan 8.190 nan 0.000 0.445 41 D N 2.543 122.944 120.400 0.001 0.000 2.538 41 D HA 0.256 4.897 4.640 0.001 0.000 0.262 41 D C 0.833 177.145 176.300 0.019 0.000 1.186 41 D CA -0.573 53.447 54.000 0.033 0.000 1.090 41 D CB 0.799 41.642 40.800 0.072 0.000 1.187 41 D HN 0.281 nan 8.370 nan 0.000 0.614 42 E N -0.878 119.336 120.200 0.024 0.000 2.371 42 E HA 0.035 4.386 4.350 0.001 0.000 0.194 42 E C 0.398 177.015 176.600 0.028 0.000 1.012 42 E CA 0.588 56.996 56.400 0.014 0.000 0.860 42 E CB -0.144 29.538 29.700 -0.031 0.000 0.811 42 E HN 0.616 nan 8.360 nan 0.000 0.502 43 T N -0.495 114.074 114.554 0.024 0.000 2.900 43 T HA -0.013 4.338 4.350 0.001 0.000 0.307 43 T C 0.678 175.396 174.700 0.029 0.000 1.065 43 T CA -0.545 61.570 62.100 0.025 0.000 1.105 43 T CB 1.105 69.986 68.868 0.022 0.000 0.979 43 T HN -0.177 nan 8.240 nan 0.000 0.544 44 D N 0.433 120.854 120.400 0.035 0.000 2.149 44 D HA -0.095 4.545 4.640 0.001 0.000 0.201 44 D C 1.835 178.155 176.300 0.033 0.000 0.972 44 D CA 1.142 55.164 54.000 0.038 0.000 0.835 44 D CB -0.211 40.615 40.800 0.043 0.000 0.966 44 D HN 0.901 nan 8.370 nan 0.000 0.476 45 E N 1.103 121.325 120.200 0.037 0.000 2.065 45 E HA -0.236 4.114 4.350 0.001 0.000 0.201 45 E C 2.007 178.629 176.600 0.037 0.000 1.016 45 E CA 1.221 57.653 56.400 0.052 0.000 0.818 45 E CB 0.177 29.904 29.700 0.045 0.000 0.749 45 E HN 0.179 nan 8.360 nan 0.000 0.453 46 R N -0.485 120.015 120.500 0.000 0.000 2.100 46 R HA -0.021 4.319 4.340 0.001 0.000 0.220 46 R C 2.469 178.686 176.300 -0.139 0.000 1.091 46 R CA 0.418 56.486 56.100 -0.054 0.000 0.986 46 R CB -0.232 30.047 30.300 -0.034 0.000 0.888 46 R HN 0.184 nan 8.270 nan 0.000 0.444 47 L N 1.429 122.600 121.223 -0.087 0.000 2.079 47 L HA -0.152 4.189 4.340 0.001 0.000 0.210 47 L C 2.279 179.063 176.870 -0.143 0.000 1.081 47 L CA 1.937 56.711 54.840 -0.111 0.000 0.752 47 L CB -0.666 41.378 42.059 -0.025 0.000 0.896 47 L HN 0.172 nan 8.230 nan 0.000 0.433 48 S N -1.382 114.269 115.700 -0.082 0.000 2.507 48 S HA -0.172 4.298 4.470 0.001 0.000 0.235 48 S C 2.047 176.574 174.600 -0.121 0.000 0.988 48 S CA 0.490 58.669 58.200 -0.034 0.000 0.944 48 S CB -0.455 62.786 63.200 0.069 0.000 0.762 48 S HN 0.468 nan 8.310 nan 0.000 0.526 49 R N 0.787 121.035 120.500 -0.421 0.000 2.127 49 R HA 0.075 4.416 4.340 0.001 0.000 0.238 49 R C 2.074 177.909 176.300 -0.775 0.000 1.134 49 R CA 1.644 57.048 56.100 -1.159 0.000 0.975 49 R CB -0.681 28.792 30.300 -1.378 0.000 0.865 49 R HN 0.449 nan 8.270 nan 0.000 0.447 50 L N 0.521 121.446 121.223 -0.495 0.000 2.275 50 L HA -0.142 4.199 4.340 0.001 0.000 0.215 50 L C 0.765 177.625 176.870 -0.018 0.000 1.119 50 L CA 0.854 55.544 54.840 -0.251 0.000 0.790 50 L CB -0.215 41.707 42.059 -0.228 0.000 0.919 50 L HN 0.145 nan 8.230 nan 0.000 0.443 51 D N -1.828 118.580 120.400 0.014 0.000 2.363 51 D HA -0.007 4.633 4.640 0.001 0.000 0.214 51 D C 0.328 176.785 176.300 0.262 0.000 1.093 51 D CA -0.124 53.944 54.000 0.113 0.000 0.837 51 D CB 0.107 40.953 40.800 0.076 0.000 0.948 51 D HN 0.064 nan 8.370 nan 0.000 0.507 52 W N 3.026 124.392 121.300 0.109 0.000 2.293 52 W HA -0.009 4.651 4.660 0.001 0.000 0.342 52 W C 1.469 178.037 176.519 0.081 0.000 1.274 52 W CA -0.994 56.423 57.345 0.119 0.000 1.290 52 W CB 0.095 29.678 29.460 0.205 0.000 1.176 52 W HN -0.172 nan 8.180 nan 0.000 0.570 53 S N 3.399 119.230 115.700 0.219 0.000 2.596 53 S HA 0.191 4.661 4.470 0.001 0.000 0.260 53 S C 1.312 175.961 174.600 0.081 0.000 1.336 53 S CA -0.184 58.076 58.200 0.100 0.000 0.993 53 S CB 0.891 64.103 63.200 0.021 0.000 0.923 53 S HN 0.540 nan 8.310 nan 0.000 0.567 54 R N 0.387 120.911 120.500 0.039 0.000 2.105 54 R HA -0.129 4.212 4.340 0.001 0.000 0.239 54 R C 2.308 178.592 176.300 -0.025 0.000 1.135 54 R CA 1.723 57.829 56.100 0.010 0.000 0.967 54 R CB -0.501 29.798 30.300 -0.001 0.000 0.861 54 R HN 0.852 nan 8.270 nan 0.000 0.442 55 E N 1.250 121.423 120.200 -0.045 0.000 2.072 55 E HA -0.185 4.165 4.350 0.001 0.000 0.191 55 E C 1.846 178.359 176.600 -0.144 0.000 0.985 55 E CA 1.518 57.871 56.400 -0.078 0.000 0.801 55 E CB -0.017 29.641 29.700 -0.070 0.000 0.750 55 E HN 0.288 nan 8.360 nan 0.000 0.452 56 Q N -0.140 119.529 119.800 -0.218 0.000 2.096 56 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 56 Q C 2.400 178.159 176.000 -0.402 0.000 0.982 56 Q CA 1.810 57.313 55.803 -0.501 0.000 0.850 56 Q CB -0.141 28.071 28.738 -0.876 0.000 0.901 56 Q HN 0.206 nan 8.270 nan 0.000 0.422 57 R N 0.226 120.691 120.500 -0.058 0.000 2.083 57 R HA -0.122 4.219 4.340 0.001 0.000 0.237 57 R C 2.266 178.528 176.300 -0.064 0.000 1.137 57 R CA 1.242 57.369 56.100 0.045 0.000 0.951 57 R CB -0.344 29.952 30.300 -0.007 0.000 0.851 57 R HN 0.229 nan 8.270 nan 0.000 0.434 58 L N 0.016 121.193 121.223 -0.076 0.000 2.201 58 L HA -0.095 4.245 4.340 0.001 0.000 0.212 58 L C 2.530 179.361 176.870 -0.065 0.000 1.105 58 L CA 0.854 55.653 54.840 -0.068 0.000 0.775 58 L CB -0.455 41.570 42.059 -0.056 0.000 0.913 58 L HN 0.279 nan 8.230 nan 0.000 0.440 59 A N 0.014 122.777 122.820 -0.095 0.000 1.929 59 A HA -0.169 4.151 4.320 0.001 0.000 0.216 59 A C 2.179 179.745 177.584 -0.030 0.000 1.176 59 A CA 1.232 53.224 52.037 -0.076 0.000 0.628 59 A CB -0.444 18.482 19.000 -0.124 0.000 0.816 59 A HN 0.316 nan 8.150 nan 0.000 0.444 60 L N -0.029 121.170 121.223 -0.040 0.000 2.027 60 L HA -0.077 4.264 4.340 0.001 0.000 0.206 60 L C 2.329 179.197 176.870 -0.003 0.000 1.074 60 L CA 1.865 56.714 54.840 0.015 0.000 0.745 60 L CB -0.658 41.422 42.059 0.034 0.000 0.898 60 L HN 0.130 nan 8.230 nan 0.000 0.433 61 V N 0.526 120.418 119.914 -0.036 0.000 2.252 61 V HA -0.358 3.762 4.120 0.001 0.000 0.249 61 V C 2.577 178.669 176.094 -0.004 0.000 1.056 61 V CA 2.208 64.488 62.300 -0.033 0.000 1.022 61 V CB -1.008 30.784 31.823 -0.052 0.000 0.641 61 V HN 0.615 nan 8.190 nan 0.000 0.445 62 N N 0.037 118.735 118.700 -0.003 0.000 2.104 62 N HA -0.208 4.533 4.740 0.001 0.000 0.190 62 N C 1.889 177.419 175.510 0.034 0.000 1.024 62 N CA 1.833 54.889 53.050 0.010 0.000 0.853 62 N CB -0.113 38.375 38.487 0.002 0.000 1.008 62 N HN 0.498 nan 8.380 nan 0.000 0.424 63 A N 1.333 124.187 122.820 0.056 0.000 1.877 63 A HA -0.106 4.215 4.320 0.001 0.000 0.216 63 A C 2.361 180.004 177.584 0.099 0.000 1.186 63 A CA 0.953 53.047 52.037 0.093 0.000 0.620 63 A CB -0.675 18.416 19.000 0.153 0.000 0.822 63 A HN 0.303 nan 8.150 nan 0.000 0.443 64 I N -0.456 120.166 120.570 0.088 0.000 2.118 64 I HA -0.263 3.908 4.170 0.001 0.000 0.241 64 I C 2.325 178.481 176.117 0.066 0.000 1.070 64 I CA 1.565 62.914 61.300 0.083 0.000 1.327 64 I CB -0.332 37.699 38.000 0.051 0.000 1.034 64 I HN 0.169 nan 8.210 nan 0.000 0.405 65 V N 0.298 120.238 119.914 0.044 0.000 2.548 65 V HA -0.236 3.885 4.120 0.001 0.000 0.249 65 V C 2.424 178.541 176.094 0.038 0.000 1.055 65 V CA 1.755 64.075 62.300 0.034 0.000 1.065 65 V CB -0.609 31.225 31.823 0.018 0.000 0.681 65 V HN 0.475 nan 8.190 nan 0.000 0.462 66 E N 0.745 120.971 120.200 0.043 0.000 2.072 66 E HA -0.217 4.133 4.350 0.001 0.000 0.191 66 E C 2.244 178.874 176.600 0.050 0.000 0.985 66 E CA 1.922 58.347 56.400 0.042 0.000 0.801 66 E CB -0.003 29.721 29.700 0.042 0.000 0.750 66 E HN 0.764 nan 8.360 nan 0.000 0.452 67 T N -3.554 111.040 114.554 0.066 0.000 3.054 67 T HA 0.187 4.537 4.350 0.001 0.000 0.259 67 T C 1.567 176.312 174.700 0.074 0.000 1.092 67 T CA 0.766 62.910 62.100 0.073 0.000 1.121 67 T CB 0.269 69.195 68.868 0.095 0.000 0.912 67 T HN 0.326 nan 8.240 nan 0.000 0.489 68 G N 0.872 109.716 108.800 0.073 0.000 2.168 68 G HA2 -0.232 3.728 3.960 0.001 0.000 0.263 68 G HA3 -0.232 3.728 3.960 0.001 0.000 0.263 68 G C 0.077 175.040 174.900 0.106 0.000 0.977 68 G CA 0.137 45.283 45.100 0.076 0.000 0.659 68 G HN 0.755 nan 8.290 nan 0.000 0.533 69 V N 2.696 122.686 119.914 0.127 0.000 2.364 69 V HA 0.482 4.602 4.120 0.001 0.000 0.272 69 V C 0.858 177.063 176.094 0.186 0.000 1.036 69 V CA -1.050 61.354 62.300 0.173 0.000 0.880 69 V CB 1.160 33.092 31.823 0.181 0.000 0.991 69 V HN 0.308 nan 8.190 nan 0.000 0.460 70 R N 3.235 123.866 120.500 0.218 0.000 2.615 70 R HA 0.455 4.795 4.340 0.001 0.000 0.270 70 R C -0.496 175.941 176.300 0.228 0.000 1.081 70 R CA -0.479 55.728 56.100 0.179 0.000 1.154 70 R CB 1.291 31.671 30.300 0.132 0.000 1.063 70 R HN 0.446 nan 8.270 nan 0.000 0.519 71 V N 4.389 124.385 119.914 0.136 0.000 2.260 71 V HA 0.153 4.273 4.120 0.001 0.000 0.263 71 V C -1.461 174.678 176.094 0.076 0.000 1.036 71 V CA -0.938 61.444 62.300 0.137 0.000 0.874 71 V CB 1.235 33.076 31.823 0.031 0.000 1.116 71 V HN 0.662 nan 8.190 nan 0.000 0.454 72 P HA 0.077 nan 4.420 nan 0.000 0.245 72 P C 0.432 177.729 177.300 -0.006 0.000 1.206 72 P CA 0.621 63.687 63.100 -0.057 0.000 0.781 72 P CB 0.736 32.282 31.700 -0.256 0.000 0.994 76 L N 6.194 127.449 121.223 0.052 0.000 2.282 76 L HA 0.557 4.897 4.340 0.001 0.000 0.287 76 L C 1.103 178.003 176.870 0.051 0.000 1.075 76 L CA 1.069 55.923 54.840 0.025 0.000 0.839 76 L CB 1.101 43.166 42.059 0.011 0.000 1.219 76 L HN 0.769 nan 8.230 nan 0.000 0.434 77 S N 2.303 118.039 115.700 0.060 0.000 2.578 77 S HA 0.249 4.719 4.470 0.001 0.000 0.231 77 S C 1.561 176.197 174.600 0.060 0.000 0.994 77 S CA 0.087 58.341 58.200 0.090 0.000 0.956 77 S CB 0.299 63.561 63.200 0.102 0.000 0.870 77 S HN 0.647 nan 8.310 nan 0.000 0.494 78 A N 1.795 124.607 122.820 -0.014 0.000 2.024 78 A HA -0.110 4.211 4.320 0.001 0.000 0.220 78 A C 1.647 179.229 177.584 -0.003 0.000 1.164 78 A CA 1.534 53.550 52.037 -0.035 0.000 0.643 78 A CB -1.080 17.857 19.000 -0.106 0.000 0.806 78 A HN 0.754 nan 8.150 nan 0.000 0.451 79 H N -1.056 118.113 119.070 0.166 0.000 2.563 79 H HA 0.067 4.623 4.556 0.001 0.000 0.272 79 H C 2.114 177.429 175.328 -0.022 0.000 1.005 79 H CA 0.522 56.650 56.048 0.132 0.000 1.171 79 H CB 0.016 29.900 29.762 0.204 0.000 1.351 79 H HN 0.453 nan 8.280 nan 0.000 0.602 80 R N 0.149 120.683 120.500 0.056 0.000 2.081 80 R HA -0.113 4.228 4.340 0.001 0.000 0.235 80 R C 2.104 178.331 176.300 -0.122 0.000 1.131 80 R CA 1.255 57.337 56.100 -0.032 0.000 0.960 80 R CB 0.020 30.312 30.300 -0.014 0.000 0.856 80 R HN 0.153 nan 8.270 nan 0.000 0.436 81 R N -0.497 119.866 120.500 -0.228 0.000 2.127 81 R HA 0.030 4.371 4.340 0.001 0.000 0.217 81 R C -0.226 175.589 176.300 -0.808 0.000 1.074 81 R CA 0.938 56.686 56.100 -0.587 0.000 0.991 81 R CB 0.474 30.266 30.300 -0.847 0.000 0.895 81 R HN 0.004 nan 8.270 nan 0.000 0.450 82 F N 0.668 120.630 119.950 0.019 0.000 2.660 82 F HA 0.433 4.960 4.527 0.000 0.000 0.352 82 F C -2.307 173.551 175.800 0.097 0.000 1.257 82 F CA -3.012 55.020 58.000 0.053 0.000 1.200 82 F CB 1.318 40.349 39.000 0.053 0.000 1.473 82 F HN -0.206 nan 8.300 nan 0.000 0.561 83 P HA 0.136 nan 4.420 nan 0.000 0.271 83 P C 0.999 178.313 177.300 0.023 0.000 1.216 83 P CA -0.112 62.941 63.100 -0.079 0.000 0.776 83 P CB 1.142 32.745 31.700 -0.161 0.000 0.881 84 L N 1.739 122.921 121.223 -0.067 0.000 2.362 84 L HA -0.034 4.306 4.340 0.001 0.000 0.219 84 L C 1.970 178.918 176.870 0.131 0.000 1.134 84 L CA 1.504 56.336 54.840 -0.013 0.000 0.807 84 L CB -0.668 41.281 42.059 -0.182 0.000 0.927 84 L HN 0.571 nan 8.230 nan 0.000 0.447 85 G N -1.308 107.672 108.800 0.300 0.000 3.337 85 G HA2 -0.008 3.952 3.960 0.001 0.000 0.246 85 G HA3 -0.008 3.952 3.960 0.001 0.000 0.246 85 G C 0.516 175.554 174.900 0.230 0.000 1.131 85 G CA -0.123 45.180 45.100 0.338 0.000 0.773 85 G HN 0.160 nan 8.290 nan 0.000 0.544 86 S N 0.133 115.945 115.700 0.185 0.000 2.558 86 S HA 0.025 4.495 4.470 0.001 0.000 0.288 86 S C 1.547 176.201 174.600 0.090 0.000 1.318 86 S CA -0.182 58.097 58.200 0.132 0.000 1.056 86 S CB 1.055 64.324 63.200 0.116 0.000 0.853 86 S HN 0.359 nan 8.310 nan 0.000 0.505 87 E N 2.559 122.799 120.200 0.067 0.000 2.072 87 E HA -0.156 4.195 4.350 0.001 0.000 0.191 87 E C 0.154 176.781 176.600 0.045 0.000 0.985 87 E CA 0.690 57.117 56.400 0.045 0.000 0.801 87 E CB -0.316 29.402 29.700 0.030 0.000 0.750 87 E HN 0.792 nan 8.360 nan 0.000 0.452 88 D N 2.001 122.432 120.400 0.052 0.000 2.402 88 D HA -0.124 4.516 4.640 0.001 0.000 0.268 88 D C -0.481 175.853 176.300 0.057 0.000 1.294 88 D CA 0.238 54.269 54.000 0.052 0.000 0.945 88 D CB 0.018 40.853 40.800 0.059 0.000 1.112 88 D HN 0.067 nan 8.370 nan 0.000 0.517 89 D N 2.516 122.943 120.400 0.044 0.000 3.038 89 D HA 0.309 4.950 4.640 0.001 0.000 0.243 89 D C 0.402 176.724 176.300 0.036 0.000 1.245 89 D CA -0.147 53.877 54.000 0.039 0.000 0.871 89 D CB -0.019 40.798 40.800 0.029 0.000 1.089 89 D HN 0.285 nan 8.370 nan 0.000 0.464 90 A N -0.587 122.262 122.820 0.047 0.000 2.249 90 A HA 0.041 4.361 4.320 0.001 0.000 0.157 90 A C 1.614 179.235 177.584 0.061 0.000 1.879 90 A CA 0.350 52.412 52.037 0.043 0.000 1.424 90 A CB -0.314 18.708 19.000 0.037 0.000 1.616 90 A HN 0.435 nan 8.150 nan 0.000 0.377 91 V N -0.583 119.389 119.914 0.098 0.000 2.951 91 V HA 0.081 4.201 4.120 0.001 0.000 0.255 91 V C 1.971 178.162 176.094 0.162 0.000 1.088 91 V CA 2.275 64.677 62.300 0.170 0.000 1.109 91 V CB -0.757 31.201 31.823 0.226 0.000 0.724 91 V HN 0.485 nan 8.190 nan 0.000 0.471 92 R N 0.695 121.261 120.500 0.110 0.000 2.075 92 R HA 0.021 4.362 4.340 0.001 0.000 0.232 92 R C 2.341 178.677 176.300 0.061 0.000 1.126 92 R CA 1.644 57.798 56.100 0.090 0.000 0.963 92 R CB -0.622 29.719 30.300 0.067 0.000 0.858 92 R HN 0.588 nan 8.270 nan 0.000 0.435 93 A N 0.535 123.379 122.820 0.040 0.000 1.933 93 A HA -0.202 4.118 4.320 0.001 0.000 0.218 93 A C 2.003 179.583 177.584 -0.005 0.000 1.175 93 A CA 1.379 53.424 52.037 0.014 0.000 0.628 93 A CB -0.405 18.599 19.000 0.006 0.000 0.814 93 A HN 0.474 nan 8.150 nan 0.000 0.444 94 Q N -0.839 118.949 119.800 -0.021 0.000 2.119 94 Q HA -0.079 4.262 4.340 0.001 0.000 0.201 94 Q C 2.176 178.113 176.000 -0.104 0.000 0.972 94 Q CA 1.091 56.812 55.803 -0.136 0.000 0.847 94 Q CB -0.375 28.199 28.738 -0.273 0.000 0.903 94 Q HN 0.688 nan 8.270 nan 0.000 0.433 95 G N 0.661 109.511 108.800 0.083 0.000 2.408 95 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 95 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 95 G C 1.362 176.418 174.900 0.261 0.000 1.150 95 G CA 0.339 45.614 45.100 0.292 0.000 0.776 95 G HN 0.172 nan 8.290 nan 0.000 0.542 96 L N -0.010 121.273 121.223 0.099 0.000 2.141 96 L HA 0.014 4.355 4.340 0.001 0.000 0.209 96 L C 2.755 179.652 176.870 0.044 0.000 1.094 96 L CA 1.280 56.153 54.840 0.055 0.000 0.763 96 L CB -0.127 41.937 42.059 0.008 0.000 0.908 96 L HN 0.267 nan 8.230 nan 0.000 0.437 97 E N 0.611 120.817 120.200 0.009 0.000 2.106 97 E HA -0.103 4.248 4.350 0.001 0.000 0.192 97 E C 1.069 177.651 176.600 -0.030 0.000 0.984 97 E CA 0.720 57.105 56.400 -0.025 0.000 0.806 97 E CB -0.033 29.629 29.700 -0.064 0.000 0.750 97 E HN 0.295 nan 8.360 nan 0.000 0.458 101 K N 1.025 121.427 120.400 0.004 0.000 2.097 101 K HA 0.037 4.357 4.320 0.001 0.000 0.206 101 K C 1.893 178.510 176.600 0.029 0.000 1.049 101 K CA 1.546 57.839 56.287 0.009 0.000 0.933 101 K CB -0.028 32.457 32.500 -0.025 0.000 0.717 101 K HN 0.286 nan 8.250 nan 0.000 0.442 102 A N 1.533 124.354 122.820 0.001 0.000 1.902 102 A HA -0.154 4.167 4.320 0.001 0.000 0.217 102 A C 2.107 179.735 177.584 0.074 0.000 1.181 102 A CA 1.285 53.327 52.037 0.009 0.000 0.623 102 A CB -0.533 18.460 19.000 -0.012 0.000 0.818 102 A HN 0.168 nan 8.150 nan 0.000 0.443 103 I N -0.719 119.879 120.570 0.046 0.000 2.202 103 I HA -0.291 3.879 4.170 0.001 0.000 0.242 103 I C 2.829 178.958 176.117 0.020 0.000 1.091 103 I CA 1.779 63.092 61.300 0.022 0.000 1.368 103 I CB -0.315 37.680 38.000 -0.009 0.000 1.058 103 I HN 0.543 nan 8.210 nan 0.000 0.410 104 Q N 0.714 120.532 119.800 0.031 0.000 2.084 104 Q HA -0.264 4.076 4.340 0.001 0.000 0.202 104 Q C 2.310 178.340 176.000 0.050 0.000 0.978 104 Q CA 1.841 57.659 55.803 0.024 0.000 0.844 104 Q CB -0.201 28.554 28.738 0.027 0.000 0.898 104 Q HN 0.455 nan 8.270 nan 0.000 0.426 105 F N 0.825 120.744 119.950 -0.052 0.000 2.095 105 F HA -0.214 4.313 4.527 0.000 0.000 0.298 105 F C 2.145 177.908 175.800 -0.062 0.000 1.104 105 F CA 1.745 59.709 58.000 -0.061 0.000 1.232 105 F CB -0.490 38.445 39.000 -0.108 0.000 0.987 105 F HN 0.180 nan 8.300 nan 0.000 0.475 106 A N -0.165 122.740 122.820 0.141 0.000 1.940 106 A HA -0.271 4.049 4.320 0.001 0.000 0.219 106 A C 2.106 179.650 177.584 -0.067 0.000 1.176 106 A CA 2.003 54.060 52.037 0.034 0.000 0.631 106 A CB -0.901 18.135 19.000 0.060 0.000 0.814 106 A HN 0.633 nan 8.150 nan 0.000 0.446 107 Q N -0.532 119.225 119.800 -0.071 0.000 2.050 107 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 107 Q C 1.636 177.566 176.000 -0.116 0.000 0.980 107 Q CA 1.489 57.238 55.803 -0.091 0.000 0.840 107 Q CB -0.241 28.449 28.738 -0.080 0.000 0.898 107 Q HN 0.606 nan 8.270 nan 0.000 0.424 108 D N -0.069 120.241 120.400 -0.150 0.000 2.104 108 D HA -0.145 4.495 4.640 0.001 0.000 0.194 108 D C 1.832 177.999 176.300 -0.221 0.000 0.994 108 D CA 1.744 55.635 54.000 -0.181 0.000 0.830 108 D CB -0.040 40.632 40.800 -0.214 0.000 0.959 108 D HN 0.289 nan 8.370 nan 0.000 0.452 109 V N -3.430 116.287 119.914 -0.327 0.000 3.647 109 V HA 0.485 4.606 4.120 0.001 0.000 0.279 109 V C 1.285 177.279 176.094 -0.166 0.000 1.314 109 V CA 0.647 62.772 62.300 -0.292 0.000 1.125 109 V CB 0.093 31.637 31.823 -0.465 0.000 0.907 109 V HN 0.237 nan 8.190 nan 0.000 0.434 110 G N 1.119 109.842 108.800 -0.128 0.000 2.160 110 G HA2 -0.245 3.715 3.960 0.001 0.000 0.244 110 G HA3 -0.245 3.715 3.960 0.001 0.000 0.244 110 G C -0.040 174.829 174.900 -0.050 0.000 1.022 110 G CA 0.308 45.363 45.100 -0.075 0.000 0.741 110 G HN 0.639 nan 8.290 nan 0.000 0.508 111 I N 0.289 120.833 120.570 -0.044 0.000 2.683 111 I HA 0.076 4.246 4.170 0.001 0.000 0.286 111 I C 1.948 178.067 176.117 0.005 0.000 1.175 111 I CA -0.447 60.853 61.300 0.001 0.000 1.429 111 I CB 0.567 38.598 38.000 0.053 0.000 1.371 111 I HN 0.083 nan 8.210 nan 0.000 0.569 112 R N 4.468 124.971 120.500 0.005 0.000 2.066 112 R HA 0.167 4.507 4.340 0.001 0.000 0.224 112 R C -0.091 176.239 176.300 0.050 0.000 1.122 112 R CA 0.935 57.044 56.100 0.015 0.000 0.974 112 R CB -0.007 30.279 30.300 -0.023 0.000 0.871 112 R HN 0.403 nan 8.270 nan 0.000 0.435 113 V N 2.064 122.009 119.914 0.053 0.000 2.588 113 V HA 0.379 4.499 4.120 0.001 0.000 0.304 113 V C -0.193 175.972 176.094 0.119 0.000 1.042 113 V CA -0.685 61.668 62.300 0.088 0.000 0.877 113 V CB 2.425 34.280 31.823 0.053 0.000 0.996 113 V HN 0.052 nan 8.190 nan 0.000 0.425 114 I N 4.638 125.279 120.570 0.119 0.000 2.312 114 I HA 0.382 4.552 4.170 0.001 0.000 0.290 114 I C 0.032 176.217 176.117 0.113 0.000 1.008 114 I CA -0.461 60.903 61.300 0.108 0.000 1.226 114 I CB 1.664 39.711 38.000 0.078 0.000 1.371 114 I HN 0.770 nan 8.210 nan 0.000 0.468 115 Q N 7.801 127.667 119.800 0.111 0.000 2.278 115 Q HA 0.463 4.804 4.340 0.001 0.000 0.257 115 Q C -1.410 174.557 176.000 -0.054 0.000 0.928 115 Q CA -0.316 55.519 55.803 0.053 0.000 0.932 115 Q CB 1.427 30.164 28.738 -0.002 0.000 1.221 115 Q HN 0.660 nan 8.270 nan 0.000 0.434 116 L N 3.643 124.772 121.223 -0.157 0.000 2.389 116 L HA 0.495 4.835 4.340 0.001 0.000 0.265 116 L C 0.030 176.716 176.870 -0.306 0.000 1.167 116 L CA -0.799 53.757 54.840 -0.474 0.000 1.045 116 L CB -0.009 41.445 42.059 -1.008 0.000 1.351 116 L HN 0.826 nan 8.230 nan 0.000 0.419 117 A N 1.740 124.509 122.820 -0.085 0.000 2.488 117 A HA 0.472 4.792 4.320 0.001 0.000 0.249 117 A C 1.368 179.051 177.584 0.166 0.000 1.083 117 A CA 0.614 52.670 52.037 0.031 0.000 0.768 117 A CB 0.163 19.185 19.000 0.037 0.000 1.017 117 A HN 0.996 nan 8.150 nan 0.000 0.496 118 G N 0.864 109.751 108.800 0.145 0.000 2.159 118 G HA2 -0.305 3.655 3.960 0.001 0.000 0.256 118 G HA3 -0.305 3.655 3.960 0.001 0.000 0.256 118 G C 0.650 175.725 174.900 0.292 0.000 0.977 118 G CA 0.863 46.058 45.100 0.159 0.000 0.652 118 G HN 0.751 nan 8.290 nan 0.000 0.531 119 Y N 0.502 120.873 120.300 0.118 0.000 2.242 119 Y HA 0.040 4.591 4.550 0.001 0.000 0.291 119 Y C 2.497 178.476 175.900 0.131 0.000 1.137 119 Y CA 1.436 59.653 58.100 0.195 0.000 1.181 119 Y CB -0.340 38.308 38.460 0.313 0.000 0.989 119 Y HN 0.355 nan 8.280 nan 0.000 0.527 120 D N -0.713 119.836 120.400 0.247 0.000 2.117 120 D HA -0.133 4.507 4.640 0.001 0.000 0.198 120 D C 2.239 178.589 176.300 0.084 0.000 0.982 120 D CA 1.004 55.089 54.000 0.140 0.000 0.828 120 D CB -0.048 40.810 40.800 0.097 0.000 0.967 120 D HN 0.098 nan 8.370 nan 0.000 0.464 121 V N 0.128 120.072 119.914 0.050 0.000 2.307 121 V HA -0.230 3.890 4.120 0.001 0.000 0.245 121 V C 2.134 178.223 176.094 -0.008 0.000 1.045 121 V CA 1.690 63.987 62.300 -0.005 0.000 1.024 121 V CB -0.807 30.985 31.823 -0.053 0.000 0.651 121 V HN 0.280 nan 8.190 nan 0.000 0.449 122 Y N 0.066 120.303 120.300 -0.106 0.000 2.114 122 Y HA -0.369 4.181 4.550 0.000 0.000 0.282 122 Y C 2.452 178.186 175.900 -0.275 0.000 1.165 122 Y CA 2.244 60.233 58.100 -0.185 0.000 1.148 122 Y CB -0.645 37.680 38.460 -0.225 0.000 0.972 122 Y HN 0.354 nan 8.280 nan 0.000 0.504 123 Y N 0.735 120.746 120.300 -0.480 0.000 2.145 123 Y HA -0.264 4.287 4.550 0.001 0.000 0.286 123 Y C 2.814 178.500 175.900 -0.356 0.000 1.145 123 Y CA 2.283 60.027 58.100 -0.593 0.000 1.148 123 Y CB -0.663 37.490 38.460 -0.511 0.000 0.981 123 Y HN 0.216 nan 8.280 nan 0.000 0.507 124 Q N 0.669 120.394 119.800 -0.125 0.000 2.112 124 Q HA -0.248 4.092 4.340 0.001 0.000 0.206 124 Q C 1.722 177.584 176.000 -0.229 0.000 0.987 124 Q CA 2.340 58.066 55.803 -0.128 0.000 0.858 124 Q CB -0.137 28.579 28.738 -0.036 0.000 0.905 124 Q HN 0.690 nan 8.270 nan 0.000 0.420 125 E N -0.330 119.720 120.200 -0.250 0.000 2.385 125 E HA 0.137 4.487 4.350 0.001 0.000 0.194 125 E C 0.324 176.738 176.600 -0.310 0.000 1.013 125 E CA 0.086 56.348 56.400 -0.230 0.000 0.866 125 E CB 0.224 29.828 29.700 -0.161 0.000 0.832 125 E HN 0.254 nan 8.360 nan 0.000 0.500 126 A N 2.587 125.116 122.820 -0.486 0.000 2.425 126 A HA 0.116 4.437 4.320 0.001 0.000 0.242 126 A C 0.264 177.624 177.584 -0.373 0.000 1.077 126 A CA -0.533 51.196 52.037 -0.514 0.000 0.781 126 A CB 0.018 18.554 19.000 -0.773 0.000 1.020 126 A HN 0.249 nan 8.150 nan 0.000 0.494 127 N N 1.454 119.993 118.700 -0.270 0.000 2.317 127 N HA 0.027 4.767 4.740 0.001 0.000 0.245 127 N C 0.479 175.868 175.510 -0.202 0.000 1.294 127 N CA -0.219 52.713 53.050 -0.198 0.000 0.924 127 N CB 0.250 38.658 38.487 -0.131 0.000 1.186 127 N HN 0.539 nan 8.380 nan 0.000 0.495 128 N N -0.284 118.330 118.700 -0.144 0.000 2.309 128 N HA -0.102 4.638 4.740 0.001 0.000 0.182 128 N C 0.823 176.288 175.510 -0.075 0.000 1.018 128 N CA 0.730 53.711 53.050 -0.117 0.000 0.876 128 N CB -0.086 38.354 38.487 -0.078 0.000 0.972 128 N HN 0.584 nan 8.380 nan 0.000 0.434 129 E N 0.423 120.586 120.200 -0.062 0.000 2.028 129 E HA -0.053 4.298 4.350 0.001 0.000 0.190 129 E C 1.767 178.355 176.600 -0.019 0.000 0.984 129 E CA 0.974 57.357 56.400 -0.029 0.000 0.800 129 E CB -0.532 29.155 29.700 -0.023 0.000 0.758 129 E HN 0.286 nan 8.360 nan 0.000 0.448 130 T N 1.545 116.067 114.554 -0.052 0.000 2.759 130 T HA -0.152 4.199 4.350 0.001 0.000 0.269 130 T C 1.940 176.632 174.700 -0.013 0.000 1.042 130 T CA 1.191 63.267 62.100 -0.041 0.000 1.140 130 T CB -0.124 68.664 68.868 -0.132 0.000 0.864 130 T HN 0.134 nan 8.240 nan 0.000 0.455 131 R N 0.453 120.890 120.500 -0.105 0.000 2.073 131 R HA -0.026 4.314 4.340 0.001 0.000 0.234 131 R C 2.738 179.158 176.300 0.200 0.000 1.134 131 R CA 1.335 57.413 56.100 -0.037 0.000 0.952 131 R CB -0.236 29.910 30.300 -0.256 0.000 0.850 131 R HN 0.284 nan 8.270 nan 0.000 0.433 132 R N 0.947 121.509 120.500 0.103 0.000 2.081 132 R HA -0.115 4.225 4.340 0.001 0.000 0.235 132 R C 2.188 178.553 176.300 0.108 0.000 1.131 132 R CA 1.478 57.641 56.100 0.104 0.000 0.960 132 R CB -0.016 30.315 30.300 0.052 0.000 0.856 132 R HN 0.162 nan 8.270 nan 0.000 0.436 133 R N -0.585 119.978 120.500 0.105 0.000 2.081 133 R HA -0.153 4.187 4.340 0.001 0.000 0.235 133 R C 2.231 178.611 176.300 0.133 0.000 1.131 133 R CA 1.608 57.766 56.100 0.097 0.000 0.960 133 R CB -0.498 29.857 30.300 0.091 0.000 0.856 133 R HN 0.255 nan 8.270 nan 0.000 0.436 134 F N 1.947 121.940 119.950 0.072 0.000 2.126 134 F HA -0.184 4.344 4.527 0.000 0.000 0.299 134 F C 2.265 178.099 175.800 0.058 0.000 1.096 134 F CA 1.502 59.559 58.000 0.095 0.000 1.255 134 F CB -0.002 39.124 39.000 0.210 0.000 0.997 134 F HN -0.186 nan 8.300 nan 0.000 0.479 135 R N 0.171 120.755 120.500 0.139 0.000 2.081 135 R HA -0.150 4.190 4.340 0.001 0.000 0.235 135 R C 1.856 178.075 176.300 -0.135 0.000 1.131 135 R CA 1.551 57.635 56.100 -0.028 0.000 0.960 135 R CB -0.639 29.732 30.300 0.117 0.000 0.856 135 R HN 0.307 nan 8.270 nan 0.000 0.436 136 D N -0.187 120.172 120.400 -0.068 0.000 2.104 136 D HA -0.116 4.524 4.640 0.001 0.000 0.194 136 D C 1.910 178.131 176.300 -0.131 0.000 0.994 136 D CA 1.632 55.586 54.000 -0.076 0.000 0.830 136 D CB -0.601 40.180 40.800 -0.031 0.000 0.959 136 D HN 0.357 nan 8.370 nan 0.000 0.452 137 G N 0.574 109.276 108.800 -0.164 0.000 2.418 137 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 137 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 137 G C 1.601 176.335 174.900 -0.277 0.000 1.158 137 G CA 0.616 45.600 45.100 -0.193 0.000 0.771 137 G HN 0.242 nan 8.290 nan 0.000 0.545 138 L N 0.655 121.608 121.223 -0.450 0.000 2.046 138 L HA 0.102 4.443 4.340 0.001 0.000 0.208 138 L C 2.664 179.329 176.870 -0.341 0.000 1.077 138 L CA 2.306 56.867 54.840 -0.463 0.000 0.747 138 L CB -0.497 41.145 42.059 -0.696 0.000 0.896 138 L HN 0.229 nan 8.230 nan 0.000 0.432 139 K N -0.512 119.724 120.400 -0.275 0.000 2.032 139 K HA -0.277 4.043 4.320 0.001 0.000 0.209 139 K C 2.172 178.684 176.600 -0.147 0.000 1.048 139 K CA 2.001 58.170 56.287 -0.198 0.000 0.927 139 K CB -0.206 32.212 32.500 -0.136 0.000 0.712 139 K HN 0.491 nan 8.250 nan 0.000 0.441 140 E N -0.199 119.924 120.200 -0.128 0.000 2.110 140 E HA -0.146 4.204 4.350 0.001 0.000 0.193 140 E C 1.750 178.299 176.600 -0.086 0.000 0.988 140 E CA 1.335 57.681 56.400 -0.091 0.000 0.804 140 E CB 0.120 29.773 29.700 -0.077 0.000 0.745 140 E HN 0.254 nan 8.360 nan 0.000 0.458 141 S N -0.143 115.490 115.700 -0.112 0.000 2.355 141 S HA -0.122 4.348 4.470 0.001 0.000 0.222 141 S C 2.030 176.588 174.600 -0.070 0.000 1.031 141 S CA 1.004 59.156 58.200 -0.081 0.000 0.993 141 S CB -0.122 63.028 63.200 -0.084 0.000 0.859 141 S HN 0.134 nan 8.310 nan 0.000 0.453 142 V N 1.847 121.690 119.914 -0.118 0.000 2.407 142 V HA -0.143 3.977 4.120 0.001 0.000 0.248 142 V C 1.288 177.371 176.094 -0.018 0.000 1.055 142 V CA 1.336 63.588 62.300 -0.081 0.000 1.049 142 V CB -0.621 31.075 31.823 -0.212 0.000 0.662 142 V HN 0.481 nan 8.190 nan 0.000 0.455 146 S N 0.581 116.189 115.700 -0.153 0.000 2.383 146 S HA -0.116 4.355 4.470 0.001 0.000 0.227 146 S C 1.915 176.393 174.600 -0.204 0.000 1.026 146 S CA 1.506 59.625 58.200 -0.135 0.000 0.981 146 S CB -0.304 62.975 63.200 0.132 0.000 0.818 146 S HN 0.558 nan 8.310 nan 0.000 0.472 147 R N 1.128 121.541 120.500 -0.144 0.000 2.075 147 R HA 0.049 4.390 4.340 0.001 0.000 0.232 147 R C 2.368 178.560 176.300 -0.179 0.000 1.126 147 R CA 1.319 57.348 56.100 -0.118 0.000 0.963 147 R CB -0.351 29.902 30.300 -0.078 0.000 0.858 147 R HN 0.396 nan 8.270 nan 0.000 0.435 148 A N 0.277 122.950 122.820 -0.245 0.000 2.123 148 A HA -0.050 4.270 4.320 0.001 0.000 0.214 148 A C 0.439 177.769 177.584 -0.424 0.000 1.152 148 A CA 0.146 52.027 52.037 -0.260 0.000 0.728 148 A CB 0.102 18.980 19.000 -0.203 0.000 0.814 148 A HN 0.370 nan 8.150 nan 0.000 0.464 149 Q N -1.099 118.249 119.800 -0.753 0.000 2.463 149 Q HA -0.132 4.208 4.340 0.001 0.000 0.299 149 Q C -0.864 174.278 176.000 -1.429 0.000 1.353 149 Q CA 0.504 55.393 55.803 -1.524 0.000 0.828 149 Q CB -1.939 26.345 28.738 -0.757 0.000 1.157 149 Q HN 0.357 nan 8.270 nan 0.000 0.436 150 V N 0.566 119.918 119.914 -0.937 0.000 2.513 150 V HA 0.355 4.475 4.120 0.001 0.000 0.299 150 V C 0.585 176.661 176.094 -0.031 0.000 1.035 150 V CA -0.439 61.652 62.300 -0.348 0.000 0.889 150 V CB 2.215 33.931 31.823 -0.178 0.000 0.988 150 V HN 0.201 nan 8.190 nan 0.000 0.440 151 T N 6.602 121.294 114.554 0.229 0.000 2.780 151 T HA 0.533 4.883 4.350 0.001 0.000 0.294 151 T C -0.181 174.655 174.700 0.226 0.000 0.949 151 T CA -0.101 62.225 62.100 0.376 0.000 1.074 151 T CB 0.211 69.274 68.868 0.325 0.000 0.910 151 T HN 0.328 nan 8.240 nan 0.000 0.501 152 L N 2.648 124.030 121.223 0.264 0.000 2.322 152 L HA 0.834 5.174 4.340 0.001 0.000 0.279 152 L C 0.376 177.358 176.870 0.186 0.000 1.036 152 L CA -0.834 54.144 54.840 0.230 0.000 0.807 152 L CB 1.259 43.494 42.059 0.294 0.000 1.226 152 L HN 0.723 nan 8.230 nan 0.000 0.433 176 N N 2.442 121.175 118.700 0.056 0.000 2.669 176 N HA -0.205 4.536 4.740 0.001 0.000 0.266 176 N C -0.787 174.755 175.510 0.053 0.000 1.024 176 N CA 0.504 53.584 53.050 0.049 0.000 0.766 176 N CB -0.536 37.971 38.487 0.033 0.000 0.898 176 N HN 0.407 nan 8.380 nan 0.000 0.548 177 N N 0.928 119.677 118.700 0.081 0.000 2.310 177 N HA 0.281 5.021 4.740 0.001 0.000 0.292 177 N C -2.076 173.460 175.510 0.043 0.000 1.049 177 N CA -1.455 51.644 53.050 0.081 0.000 0.849 177 N CB 1.840 40.401 38.487 0.123 0.000 1.532 177 N HN 0.011 nan 8.380 nan 0.000 0.479 178 P HA 0.002 nan 4.420 nan 0.000 0.230 178 P C 0.317 177.342 177.300 -0.458 0.000 1.158 178 P CA 0.872 63.767 63.100 -0.342 0.000 0.769 178 P CB 0.021 31.385 31.700 -0.560 0.000 0.807 179 W N -1.485 119.876 121.300 0.102 0.000 3.330 179 W HA 0.301 4.961 4.660 0.001 0.000 0.348 179 W C 0.137 176.771 176.519 0.192 0.000 1.205 179 W CA -0.689 56.720 57.345 0.106 0.000 1.841 179 W CB -0.006 29.498 29.460 0.074 0.000 1.084 179 W HN -0.204 nan 8.180 nan 0.000 0.665 180 F N 2.624 122.640 119.950 0.110 0.000 2.513 180 F HA 0.413 4.941 4.527 0.001 0.000 0.358 180 F C -0.198 175.602 175.800 -0.000 0.000 1.118 180 F CA -0.993 57.041 58.000 0.057 0.000 1.037 180 F CB 0.293 39.309 39.000 0.026 0.000 1.276 180 F HN -0.241 nan 8.300 nan 0.000 0.446 181 Q N 4.249 123.867 119.800 -0.303 0.000 3.017 181 Q HA 0.607 4.948 4.340 0.001 0.000 0.299 181 Q C -1.297 174.505 176.000 -0.329 0.000 1.046 181 Q CA -0.967 54.683 55.803 -0.254 0.000 0.821 181 Q CB 2.552 31.258 28.738 -0.053 0.000 1.481 181 Q HN 0.612 nan 8.270 nan 0.000 0.494 182 L N 0.632 121.761 121.223 -0.156 0.000 2.346 182 L HA 0.440 4.780 4.340 0.001 0.000 0.274 182 L C -1.159 175.704 176.870 -0.012 0.000 1.007 182 L CA -0.843 53.934 54.840 -0.105 0.000 0.818 182 L CB 1.365 43.379 42.059 -0.076 0.000 1.284 182 L HN 0.490 nan 8.230 nan 0.000 0.424 183 Y N 4.510 124.745 120.300 -0.109 0.000 2.662 183 Y HA 0.392 4.942 4.550 0.001 0.000 0.358 183 Y C -2.480 173.375 175.900 -0.075 0.000 1.041 183 Y CA -3.141 54.891 58.100 -0.113 0.000 1.184 183 Y CB 0.598 38.984 38.460 -0.124 0.000 1.114 183 Y HN 0.295 nan 8.280 nan 0.000 0.650 184 P HA 0.111 nan 4.420 nan 0.000 0.272 184 P C -0.567 176.850 177.300 0.196 0.000 1.223 184 P CA 0.112 63.284 63.100 0.120 0.000 0.784 184 P CB 1.368 33.087 31.700 0.031 0.000 0.923 185 D N 2.457 122.958 120.400 0.169 0.000 2.461 185 D HA 0.112 4.752 4.640 0.001 0.000 0.240 185 D C 1.434 177.820 176.300 0.143 0.000 1.094 185 D CA -0.565 53.564 54.000 0.214 0.000 0.868 185 D CB 0.503 41.411 40.800 0.179 0.000 1.062 185 D HN 0.316 nan 8.370 nan 0.000 0.530 186 I N 1.240 121.893 120.570 0.139 0.000 2.423 186 I HA -0.031 4.139 4.170 0.001 0.000 0.254 186 I C 1.704 177.813 176.117 -0.013 0.000 1.151 186 I CA 1.225 62.543 61.300 0.031 0.000 1.421 186 I CB -0.105 37.880 38.000 -0.025 0.000 1.079 186 I HN 0.283 nan 8.210 nan 0.000 0.431 187 G N 1.694 110.535 108.800 0.069 0.000 2.434 187 G HA2 -0.243 3.717 3.960 0.001 0.000 0.214 187 G HA3 -0.243 3.717 3.960 0.001 0.000 0.214 187 G C 1.330 176.303 174.900 0.121 0.000 1.202 187 G CA 0.945 46.086 45.100 0.069 0.000 0.788 187 G HN 0.398 nan 8.290 nan 0.000 0.539 188 N N 0.563 119.371 118.700 0.179 0.000 2.166 188 N HA -0.031 4.710 4.740 0.001 0.000 0.186 188 N C 2.273 177.889 175.510 0.176 0.000 1.019 188 N CA 0.625 53.821 53.050 0.243 0.000 0.856 188 N CB -0.372 38.166 38.487 0.086 0.000 0.993 188 N HN 0.304 nan 8.380 nan 0.000 0.426 189 L N 0.131 121.409 121.223 0.093 0.000 2.093 189 L HA -0.069 4.272 4.340 0.001 0.000 0.208 189 L C 2.079 178.972 176.870 0.038 0.000 1.085 189 L CA 0.804 55.678 54.840 0.056 0.000 0.755 189 L CB -0.293 41.782 42.059 0.027 0.000 0.904 189 L HN 0.081 nan 8.230 nan 0.000 0.435 190 S N -0.231 115.477 115.700 0.012 0.000 2.406 190 S HA 0.049 4.520 4.470 0.001 0.000 0.228 190 S C 1.224 175.821 174.600 -0.006 0.000 1.020 190 S CA 0.581 58.767 58.200 -0.024 0.000 0.965 190 S CB -0.198 62.949 63.200 -0.087 0.000 0.798 190 S HN 0.424 nan 8.310 nan 0.000 0.488 200 L N 1.510 122.727 121.223 -0.010 0.000 2.109 200 L HA -0.060 4.281 4.340 0.001 0.000 0.207 200 L C 2.638 179.501 176.870 -0.011 0.000 1.086 200 L CA 1.485 56.311 54.840 -0.023 0.000 0.760 200 L CB -0.329 41.715 42.059 -0.026 0.000 0.910 200 L HN 0.112 nan 8.230 nan 0.000 0.437 201 Q N -0.144 119.658 119.800 0.003 0.000 2.079 201 Q HA -0.151 4.189 4.340 0.001 0.000 0.200 201 Q C 2.451 178.457 176.000 0.011 0.000 0.974 201 Q CA 1.605 57.415 55.803 0.011 0.000 0.840 201 Q CB -0.187 28.560 28.738 0.015 0.000 0.898 201 Q HN 0.547 nan 8.270 nan 0.000 0.430 202 A N 0.287 123.115 122.820 0.012 0.000 1.930 202 A HA -0.055 4.265 4.320 0.001 0.000 0.217 202 A C 2.082 179.684 177.584 0.029 0.000 1.175 202 A CA 1.493 53.542 52.037 0.019 0.000 0.627 202 A CB -0.701 18.311 19.000 0.020 0.000 0.815 202 A HN 0.461 nan 8.150 nan 0.000 0.443 203 G N -0.989 107.826 108.800 0.024 0.000 2.985 203 G HA2 0.150 4.110 3.960 0.001 0.000 0.209 203 G HA3 0.150 4.110 3.960 0.001 0.000 0.209 203 G C 1.156 176.073 174.900 0.028 0.000 1.165 203 G CA 0.524 45.651 45.100 0.045 0.000 0.776 203 G HN 0.342 nan 8.290 nan 0.000 0.541 204 I N 1.911 122.482 120.570 0.001 0.000 2.248 204 I HA -0.087 4.083 4.170 0.001 0.000 0.248 204 I C 2.616 178.715 176.117 -0.030 0.000 1.107 204 I CA 1.492 62.789 61.300 -0.005 0.000 1.373 204 I CB -0.235 37.773 38.000 0.013 0.000 1.055 204 I HN 0.113 nan 8.210 nan 0.000 0.418 205 G N -1.630 107.105 108.800 -0.109 0.000 2.776 205 G HA2 -0.151 3.809 3.960 0.001 0.000 0.209 205 G HA3 -0.151 3.809 3.960 0.001 0.000 0.209 205 G C 1.226 175.877 174.900 -0.415 0.000 1.145 205 G CA 0.384 45.336 45.100 -0.248 0.000 0.791 205 G HN 0.505 nan 8.290 nan 0.000 0.530 206 H N -0.822 118.222 119.070 -0.042 0.000 3.058 206 H HA 0.269 4.825 4.556 0.001 0.000 0.266 206 H C 0.386 175.668 175.328 -0.076 0.000 1.135 206 H CA -0.534 55.472 56.048 -0.069 0.000 1.174 206 H CB 0.940 30.650 29.762 -0.087 0.000 1.581 206 H HN 0.249 nan 8.280 nan 0.000 0.553 207 I N 2.784 123.371 120.570 0.028 0.000 2.436 207 I HA -0.059 4.111 4.170 0.001 0.000 0.289 207 I C 1.618 177.754 176.117 0.032 0.000 1.083 207 I CA -0.057 61.228 61.300 -0.024 0.000 1.372 207 I CB 1.264 39.178 38.000 -0.142 0.000 1.408 207 I HN -0.058 nan 8.210 nan 0.000 0.516 208 V N 3.160 123.036 119.914 -0.064 0.000 3.621 208 V HA 0.646 4.766 4.120 0.001 0.000 0.263 208 V C 0.635 176.603 176.094 -0.210 0.000 1.272 208 V CA 0.463 62.703 62.300 -0.099 0.000 1.080 208 V CB -0.227 31.525 31.823 -0.118 0.000 0.816 208 V HN 0.759 nan 8.190 nan 0.000 0.451 209 A N -0.728 121.868 122.820 -0.373 0.000 2.567 209 A HA 0.760 5.081 4.320 0.001 0.000 0.291 209 A C -1.462 175.774 177.584 -0.579 0.000 1.048 209 A CA -0.227 51.445 52.037 -0.607 0.000 0.661 209 A CB 1.651 19.873 19.000 -1.297 0.000 1.288 209 A HN 0.557 nan 8.150 nan 0.000 0.424 210 V N 1.454 121.189 119.914 -0.299 0.000 2.569 210 V HA 0.373 4.493 4.120 0.001 0.000 0.301 210 V C -0.643 175.657 176.094 0.343 0.000 1.044 210 V CA -0.386 61.917 62.300 0.004 0.000 0.874 210 V CB 1.578 33.339 31.823 -0.103 0.000 1.002 210 V HN 0.931 nan 8.190 nan 0.000 0.424 211 H N 2.583 121.939 119.070 0.477 0.000 2.742 211 H HA 0.448 5.005 4.556 0.001 0.000 0.302 211 H C -0.365 175.181 175.328 0.364 0.000 1.069 211 H CA -0.340 55.926 56.048 0.363 0.000 1.446 211 H CB 1.394 31.247 29.762 0.151 0.000 1.462 211 H HN 0.447 nan 8.280 nan 0.000 0.499 212 V N 5.838 126.101 119.914 0.583 0.000 2.333 212 V HA 0.267 4.388 4.120 0.001 0.000 0.274 212 V C -0.175 176.310 176.094 0.651 0.000 1.028 212 V CA -0.367 62.328 62.300 0.659 0.000 0.851 212 V CB 0.437 32.702 31.823 0.737 0.000 1.000 212 V HN 0.797 nan 8.190 nan 0.000 0.456 213 K N 2.158 122.932 120.400 0.624 0.000 2.587 213 K HA 0.580 4.900 4.320 0.001 0.000 0.276 213 K C -1.708 175.092 176.600 0.333 0.000 0.956 213 K CA -0.912 55.578 56.287 0.339 0.000 0.857 213 K CB 2.307 34.912 32.500 0.176 0.000 1.431 213 K HN 0.340 nan 8.250 nan 0.000 0.420 214 D N 1.131 121.537 120.400 0.010 0.000 2.294 214 D HA 0.515 5.156 4.640 0.001 0.000 0.250 214 D C -0.912 175.368 176.300 -0.035 0.000 1.058 214 D CA 0.296 54.357 54.000 0.102 0.000 0.950 214 D CB 1.816 42.648 40.800 0.054 0.000 1.158 214 D HN 0.695 nan 8.370 nan 0.000 0.453 215 T N -1.447 113.081 114.554 -0.043 0.000 2.816 215 T HA 0.636 4.986 4.350 0.001 0.000 0.299 215 T C -0.543 174.076 174.700 -0.136 0.000 1.230 215 T CA -1.015 61.024 62.100 -0.101 0.000 1.007 215 T CB 1.699 70.518 68.868 -0.083 0.000 1.289 215 T HN 0.235 nan 8.240 nan 0.000 0.508 216 K N 0.683 120.954 120.400 -0.215 0.000 2.281 216 K HA 0.631 4.952 4.320 0.001 0.000 0.242 216 K C -2.941 173.479 176.600 -0.299 0.000 0.971 216 K CA -2.608 53.558 56.287 -0.202 0.000 0.834 216 K CB 1.555 33.952 32.500 -0.171 0.000 1.181 216 K HN 0.340 nan 8.250 nan 0.000 0.435 217 P HA 0.022 nan 4.420 nan 0.000 0.265 217 P C 0.335 177.460 177.300 -0.291 0.000 1.222 217 P CA 0.710 63.681 63.100 -0.215 0.000 0.767 217 P CB 0.395 32.030 31.700 -0.109 0.000 0.801 218 G N 2.020 110.532 108.800 -0.480 0.000 2.176 218 G HA2 -0.196 3.765 3.960 0.001 0.000 0.253 218 G HA3 -0.196 3.765 3.960 0.001 0.000 0.253 218 G C -0.089 174.436 174.900 -0.625 0.000 0.979 218 G CA -0.124 44.723 45.100 -0.422 0.000 0.641 218 G HN 0.512 nan 8.290 nan 0.000 0.530 219 V N 0.750 120.162 119.914 -0.837 0.000 2.376 219 V HA 0.662 4.783 4.120 0.001 0.000 0.287 219 V C 0.152 175.834 176.094 -0.686 0.000 1.015 219 V CA -0.532 61.428 62.300 -0.568 0.000 0.834 219 V CB 1.063 32.703 31.823 -0.304 0.000 1.001 219 V HN 0.212 nan 8.190 nan 0.000 0.428 220 F N 2.635 122.520 119.950 -0.108 0.000 2.683 220 F HA 0.481 5.008 4.527 0.000 0.000 0.306 220 F C 0.825 176.516 175.800 -0.183 0.000 1.102 220 F CA -0.319 57.616 58.000 -0.107 0.000 1.244 220 F CB 0.627 39.576 39.000 -0.085 0.000 1.029 220 F HN 0.214 nan 8.300 nan 0.000 0.545 221 K N 1.165 121.486 120.400 -0.131 0.000 2.427 221 K HA 0.213 4.533 4.320 0.001 0.000 0.252 221 K C -0.282 176.190 176.600 -0.213 0.000 0.931 221 K CA -0.575 55.501 56.287 -0.352 0.000 0.793 221 K CB 1.651 33.866 32.500 -0.475 0.000 1.211 221 K HN 0.272 nan 8.250 nan 0.000 0.426 222 N N 0.433 119.069 118.700 -0.108 0.000 2.759 222 N HA -0.196 4.545 4.740 0.001 0.000 0.277 222 N C -0.430 175.046 175.510 -0.058 0.000 0.982 222 N CA 0.075 53.142 53.050 0.028 0.000 0.833 222 N CB -1.245 37.285 38.487 0.072 0.000 0.927 222 N HN 0.084 nan 8.380 nan 0.000 0.573 223 V N 0.925 120.783 119.914 -0.094 0.000 2.368 223 V HA 0.234 4.354 4.120 0.001 0.000 0.266 223 V C -1.506 174.468 176.094 -0.199 0.000 1.045 223 V CA -1.320 60.903 62.300 -0.129 0.000 0.899 223 V CB 0.943 32.687 31.823 -0.133 0.000 1.006 223 V HN 0.268 nan 8.190 nan 0.000 0.470 224 P HA 0.075 nan 4.420 nan 0.000 0.268 224 P C -0.322 176.785 177.300 -0.322 0.000 1.208 224 P CA -0.212 62.766 63.100 -0.203 0.000 0.777 224 P CB 0.272 31.905 31.700 -0.113 0.000 0.875 225 F N 1.384 121.094 119.950 -0.400 0.000 2.578 225 F HA 0.264 4.792 4.527 0.001 0.000 0.381 225 F C 1.949 177.172 175.800 -0.962 0.000 1.069 225 F CA 2.089 59.591 58.000 -0.830 0.000 1.231 225 F CB -0.568 37.608 39.000 -1.373 0.000 1.086 225 F HN 0.662 nan 8.300 nan 0.000 0.564 226 G N 2.337 110.919 108.800 -0.364 0.000 2.241 226 G HA2 -0.304 3.656 3.960 0.001 0.000 0.244 226 G HA3 -0.304 3.656 3.960 0.001 0.000 0.244 226 G C 0.996 175.939 174.900 0.073 0.000 0.998 226 G CA 0.211 45.348 45.100 0.061 0.000 0.621 226 G HN 0.607 nan 8.290 nan 0.000 0.519 227 E N 0.646 120.829 120.200 -0.027 0.000 2.489 227 E HA 0.322 4.672 4.350 0.001 0.000 0.193 227 E C 1.715 178.310 176.600 -0.009 0.000 1.057 227 E CA 0.334 56.724 56.400 -0.017 0.000 0.866 227 E CB 0.342 30.009 29.700 -0.055 0.000 0.916 227 E HN 0.569 nan 8.360 nan 0.000 0.500 228 G N 0.085 108.894 108.800 0.016 0.000 2.857 228 G HA2 0.180 4.141 3.960 0.001 0.000 0.217 228 G HA3 0.180 4.141 3.960 0.001 0.000 0.217 228 G C 0.196 175.116 174.900 0.034 0.000 1.357 228 G CA -0.413 44.688 45.100 0.002 0.000 1.033 228 G HN 0.061 nan 8.290 nan 0.000 0.571 229 V N -0.309 119.603 119.914 -0.004 0.000 3.578 229 V HA 0.258 4.378 4.120 0.001 0.000 0.290 229 V C 0.320 176.387 176.094 -0.045 0.000 1.376 229 V CA -0.078 62.214 62.300 -0.014 0.000 1.083 229 V CB 0.045 31.844 31.823 -0.040 0.000 0.911 229 V HN 0.244 nan 8.190 nan 0.000 0.433 230 V N 2.553 122.409 119.914 -0.098 0.000 2.508 230 V HA 0.229 4.350 4.120 0.001 0.000 0.281 230 V C -0.186 175.756 176.094 -0.255 0.000 1.041 230 V CA -0.391 61.712 62.300 -0.327 0.000 1.016 230 V CB 0.973 32.305 31.823 -0.818 0.000 0.984 230 V HN 0.480 nan 8.190 nan 0.000 0.478 231 D N 5.482 125.763 120.400 -0.199 0.000 2.470 231 D HA 0.179 4.819 4.640 0.001 0.000 0.226 231 D C 0.628 176.837 176.300 -0.153 0.000 1.196 231 D CA -0.072 53.884 54.000 -0.073 0.000 0.979 231 D CB 0.464 41.240 40.800 -0.040 0.000 1.059 231 D HN 0.403 nan 8.370 nan 0.000 0.515 232 F N 0.845 120.792 119.950 -0.004 0.000 2.134 232 F HA -0.144 4.383 4.527 0.000 0.000 0.299 232 F C 2.382 178.013 175.800 -0.281 0.000 1.097 232 F CA 1.034 58.917 58.000 -0.195 0.000 1.264 232 F CB -0.033 38.997 39.000 0.050 0.000 1.001 232 F HN 0.289 nan 8.300 nan 0.000 0.479 233 E N 0.494 120.781 120.200 0.145 0.000 2.058 233 E HA -0.289 4.061 4.350 0.001 0.000 0.194 233 E C 2.464 179.119 176.600 0.091 0.000 0.997 233 E CA 1.394 57.888 56.400 0.156 0.000 0.801 233 E CB -0.143 29.619 29.700 0.104 0.000 0.746 233 E HN 0.288 nan 8.360 nan 0.000 0.450 234 R N -0.218 120.298 120.500 0.026 0.000 2.092 234 R HA -0.119 4.221 4.340 0.001 0.000 0.231 234 R C 2.422 178.717 176.300 -0.009 0.000 1.119 234 R CA 1.574 57.682 56.100 0.013 0.000 0.970 234 R CB -0.338 29.960 30.300 -0.003 0.000 0.864 234 R HN 0.285 nan 8.270 nan 0.000 0.440 235 C N 0.121 119.359 119.300 -0.103 0.000 2.436 235 C HA -0.060 4.401 4.460 0.001 0.000 0.277 235 C C 2.316 177.312 174.990 0.010 0.000 1.241 235 C CA 0.385 59.326 59.018 -0.129 0.000 1.721 235 C CB -1.089 26.466 27.740 -0.308 0.000 2.043 235 C HN 0.454 nan 8.230 nan 0.000 0.472 236 F N 1.346 121.369 119.950 0.122 0.000 2.171 236 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 236 F C 2.346 178.205 175.800 0.099 0.000 1.090 236 F CA 1.326 59.394 58.000 0.112 0.000 1.293 236 F CB -1.276 37.749 39.000 0.041 0.000 1.013 236 F HN 0.382 nan 8.300 nan 0.000 0.486 237 E N -0.266 120.080 120.200 0.242 0.000 2.038 237 E HA -0.190 4.160 4.350 0.001 0.000 0.195 237 E C 2.165 178.844 176.600 0.132 0.000 1.000 237 E CA 2.087 58.578 56.400 0.152 0.000 0.803 237 E CB -0.349 29.412 29.700 0.101 0.000 0.750 237 E HN 0.301 nan 8.360 nan 0.000 0.448 238 T N 1.500 116.120 114.554 0.110 0.000 2.720 238 T HA -0.159 4.192 4.350 0.001 0.000 0.268 238 T C 1.963 176.735 174.700 0.120 0.000 1.037 238 T CA 0.962 63.115 62.100 0.088 0.000 1.144 238 T CB -0.237 68.662 68.868 0.052 0.000 0.864 238 T HN 0.077 nan 8.240 nan 0.000 0.444 239 L N 0.479 121.809 121.223 0.178 0.000 2.056 239 L HA -0.062 4.278 4.340 0.001 0.000 0.207 239 L C 2.713 179.753 176.870 0.283 0.000 1.078 239 L CA 1.314 56.299 54.840 0.242 0.000 0.749 239 L CB -0.420 41.849 42.059 0.349 0.000 0.901 239 L HN 0.197 nan 8.230 nan 0.000 0.433 240 K N 0.033 120.586 120.400 0.255 0.000 2.025 240 K HA -0.200 4.120 4.320 0.001 0.000 0.207 240 K C 2.138 178.815 176.600 0.128 0.000 1.049 240 K CA 1.399 57.800 56.287 0.190 0.000 0.933 240 K CB 0.015 32.605 32.500 0.150 0.000 0.714 240 K HN 0.323 nan 8.250 nan 0.000 0.438 241 Q N -0.234 119.632 119.800 0.109 0.000 2.167 241 Q HA -0.063 4.278 4.340 0.001 0.000 0.202 241 Q C 1.897 177.940 176.000 0.071 0.000 0.970 241 Q CA 1.428 57.277 55.803 0.076 0.000 0.855 241 Q CB 0.144 28.920 28.738 0.064 0.000 0.911 241 Q HN 0.183 nan 8.270 nan 0.000 0.438 242 S N -0.849 114.904 115.700 0.088 0.000 2.561 242 S HA 0.070 4.540 4.470 0.001 0.000 0.225 242 S C 1.149 175.800 174.600 0.086 0.000 0.977 242 S CA 0.664 58.911 58.200 0.078 0.000 0.926 242 S CB 0.242 63.489 63.200 0.078 0.000 0.769 242 S HN 0.672 nan 8.310 nan 0.000 0.533 243 G N 0.768 109.629 108.800 0.102 0.000 2.132 243 G HA2 -0.307 3.653 3.960 0.001 0.000 0.234 243 G HA3 -0.307 3.653 3.960 0.001 0.000 0.234 243 G C -0.053 174.907 174.900 0.100 0.000 0.989 243 G CA -0.090 45.057 45.100 0.078 0.000 0.676 243 G HN 0.547 nan 8.290 nan 0.000 0.522 244 Y N 0.235 120.554 120.300 0.032 0.000 2.650 244 Y HA 0.352 4.902 4.550 0.000 0.000 0.331 244 Y C 1.243 177.161 175.900 0.030 0.000 1.165 244 Y CA 0.430 58.540 58.100 0.017 0.000 1.473 244 Y CB 0.460 38.940 38.460 0.033 0.000 1.224 244 Y HN 0.180 nan 8.280 nan 0.000 0.533 245 C N 5.576 124.517 119.300 -0.599 0.000 3.125 245 C HA 0.406 4.867 4.460 0.001 0.000 0.284 245 C C 1.315 175.894 174.990 -0.685 0.000 1.386 245 C CA -0.043 58.690 59.018 -0.475 0.000 1.763 245 C CB -1.026 26.572 27.740 -0.237 0.000 2.377 245 C HN 1.110 nan 8.230 nan 0.000 0.620 246 G N 2.029 109.942 108.800 -1.479 0.000 2.563 246 G HA2 0.521 4.482 3.960 0.001 0.000 0.283 246 G HA3 0.521 4.482 3.960 0.001 0.000 0.283 246 G C -2.574 172.027 174.900 -0.498 0.000 1.309 246 G CA -0.466 44.095 45.100 -0.899 0.000 1.022 246 G HN 0.130 nan 8.290 nan 0.000 0.501 247 P HA 0.326 nan 4.420 nan 0.000 0.278 247 P C -1.614 175.703 177.300 0.028 0.000 1.258 247 P CA -0.372 62.747 63.100 0.031 0.000 0.811 247 P CB 0.794 32.463 31.700 -0.052 0.000 1.063 248 Y N -0.080 120.480 120.300 0.432 0.000 2.391 248 Y HA 0.513 5.063 4.550 0.000 0.000 0.341 248 Y C 0.017 176.182 175.900 0.442 0.000 0.965 248 Y CA -0.862 57.489 58.100 0.417 0.000 1.067 248 Y CB 2.047 40.715 38.460 0.346 0.000 1.199 248 Y HN 0.144 nan 8.280 nan 0.000 0.450 249 L N 4.960 126.523 121.223 0.568 0.000 2.325 249 L HA 0.605 4.946 4.340 0.001 0.000 0.281 249 L C -1.048 176.050 176.870 0.380 0.000 1.004 249 L CA -0.331 54.768 54.840 0.432 0.000 0.823 249 L CB 0.633 43.025 42.059 0.556 0.000 1.236 249 L HN 0.578 nan 8.230 nan 0.000 0.415 250 I N 4.811 125.514 120.570 0.222 0.000 2.436 250 I HA 0.170 4.340 4.170 0.001 0.000 0.289 250 I C 0.508 176.696 176.117 0.119 0.000 1.083 250 I CA 0.170 61.610 61.300 0.234 0.000 1.372 250 I CB 0.677 38.789 38.000 0.188 0.000 1.408 250 I HN 0.717 nan 8.210 nan 0.000 0.516 254 S N -1.196 114.580 115.700 0.127 0.000 2.607 254 S HA -0.164 4.306 4.470 0.001 0.000 0.224 254 S C 1.411 176.037 174.600 0.044 0.000 0.969 254 S CA 1.182 59.433 58.200 0.084 0.000 0.927 254 S CB -0.205 63.033 63.200 0.063 0.000 0.772 254 S HN 0.521 nan 8.310 nan 0.000 0.533 255 E N 1.265 121.480 120.200 0.025 0.000 2.219 255 E HA -0.219 4.131 4.350 0.001 0.000 0.198 255 E C 1.746 178.357 176.600 0.019 0.000 0.998 255 E CA 1.602 58.001 56.400 -0.003 0.000 0.818 255 E CB -0.763 28.922 29.700 -0.026 0.000 0.741 255 E HN 0.485 nan 8.360 nan 0.000 0.477 256 T N -0.344 114.241 114.554 0.051 0.000 3.043 256 T HA 0.250 4.600 4.350 0.001 0.000 0.263 256 T C 0.788 175.508 174.700 0.033 0.000 1.094 256 T CA 0.449 62.575 62.100 0.044 0.000 1.127 256 T CB -0.148 68.757 68.868 0.062 0.000 0.905 256 T HN 0.372 nan 8.240 nan 0.000 0.490 257 A N 0.925 123.768 122.820 0.038 0.000 2.313 257 A HA 0.470 4.791 4.320 0.001 0.000 0.261 257 A C 1.107 178.704 177.584 0.021 0.000 1.090 257 A CA -0.251 51.805 52.037 0.032 0.000 0.807 257 A CB 0.240 19.265 19.000 0.041 0.000 1.055 257 A HN 0.537 nan 8.150 nan 0.000 0.492 258 E N 0.511 120.722 120.200 0.019 0.000 2.237 258 E HA -0.242 4.108 4.350 0.001 0.000 0.249 258 E C 0.164 176.772 176.600 0.014 0.000 1.035 258 E CA 2.329 58.738 56.400 0.015 0.000 0.992 258 E CB -0.187 29.522 29.700 0.016 0.000 0.899 258 E HN 0.722 nan 8.360 nan 0.000 0.525 259 D N -0.528 119.882 120.400 0.017 0.000 2.454 259 D HA 0.222 4.862 4.640 0.001 0.000 0.247 259 D C -2.158 174.155 176.300 0.022 0.000 1.129 259 D CA -2.389 51.621 54.000 0.017 0.000 0.877 259 D CB 1.254 42.063 40.800 0.017 0.000 1.082 259 D HN -0.208 nan 8.370 nan 0.000 0.537 260 P HA -0.161 nan 4.420 nan 0.000 0.215 260 P C 1.123 178.441 177.300 0.030 0.000 1.157 260 P CA 1.478 64.590 63.100 0.020 0.000 0.874 260 P CB 0.214 31.915 31.700 0.001 0.000 0.790 261 A N -0.110 122.726 122.820 0.028 0.000 1.908 261 A HA -0.172 4.148 4.320 0.001 0.000 0.218 261 A C 2.353 179.968 177.584 0.052 0.000 1.181 261 A CA 2.416 54.478 52.037 0.042 0.000 0.627 261 A CB -1.631 17.389 19.000 0.033 0.000 0.818 261 A HN 0.218 nan 8.150 nan 0.000 0.445 262 A N -0.639 122.205 122.820 0.040 0.000 1.898 262 A HA -0.105 4.216 4.320 0.001 0.000 0.216 262 A C 1.931 179.545 177.584 0.050 0.000 1.181 262 A CA 1.578 53.639 52.037 0.040 0.000 0.620 262 A CB -0.406 18.612 19.000 0.030 0.000 0.819 262 A HN 0.449 nan 8.150 nan 0.000 0.442 263 E N 0.002 120.233 120.200 0.052 0.000 2.085 263 E HA -0.128 4.223 4.350 0.001 0.000 0.194 263 E C 2.200 178.853 176.600 0.088 0.000 0.994 263 E CA 1.352 57.791 56.400 0.065 0.000 0.801 263 E CB -0.637 29.101 29.700 0.062 0.000 0.743 263 E HN 0.396 nan 8.360 nan 0.000 0.453 264 V N 1.522 121.493 119.914 0.094 0.000 2.307 264 V HA -0.208 3.912 4.120 0.001 0.000 0.245 264 V C 2.450 178.644 176.094 0.166 0.000 1.045 264 V CA 1.703 64.086 62.300 0.139 0.000 1.024 264 V CB -0.848 31.055 31.823 0.135 0.000 0.651 264 V HN 0.246 nan 8.190 nan 0.000 0.449 265 A N -0.571 122.320 122.820 0.118 0.000 1.940 265 A HA -0.280 4.040 4.320 0.001 0.000 0.219 265 A C 2.332 179.945 177.584 0.049 0.000 1.176 265 A CA 2.240 54.318 52.037 0.067 0.000 0.631 265 A CB -0.460 18.563 19.000 0.038 0.000 0.814 265 A HN 0.515 nan 8.150 nan 0.000 0.446 266 K N -0.608 119.829 120.400 0.062 0.000 2.025 266 K HA -0.029 4.291 4.320 0.001 0.000 0.207 266 K C 2.290 178.933 176.600 0.071 0.000 1.049 266 K CA 1.018 57.343 56.287 0.064 0.000 0.933 266 K CB -0.292 32.245 32.500 0.061 0.000 0.714 266 K HN 0.396 nan 8.250 nan 0.000 0.438 267 A N 1.692 124.548 122.820 0.059 0.000 1.877 267 A HA -0.218 4.102 4.320 0.001 0.000 0.216 267 A C 2.109 179.642 177.584 -0.086 0.000 1.186 267 A CA 1.645 53.656 52.037 -0.044 0.000 0.620 267 A CB -0.648 18.394 19.000 0.069 0.000 0.822 267 A HN 0.347 nan 8.150 nan 0.000 0.443 268 R N -0.274 120.247 120.500 0.034 0.000 2.094 268 R HA -0.228 4.112 4.340 0.001 0.000 0.239 268 R C 1.530 177.789 176.300 -0.069 0.000 1.137 268 R CA 2.275 58.377 56.100 0.003 0.000 0.943 268 R CB -0.582 29.688 30.300 -0.050 0.000 0.850 268 R HN 0.472 nan 8.270 nan 0.000 0.433 269 D N -0.616 119.761 120.400 -0.038 0.000 2.117 269 D HA -0.199 4.441 4.640 0.001 0.000 0.197 269 D C 1.475 177.758 176.300 -0.029 0.000 0.987 269 D CA 1.188 55.161 54.000 -0.044 0.000 0.829 269 D CB -0.548 40.244 40.800 -0.015 0.000 0.961 269 D HN 0.397 nan 8.370 nan 0.000 0.460 270 W N 1.365 122.560 121.300 -0.174 0.000 2.333 270 W HA -0.231 4.430 4.660 0.002 0.000 0.316 270 W C 2.268 178.625 176.519 -0.270 0.000 1.215 270 W CA 1.365 58.590 57.345 -0.200 0.000 1.278 270 W CB -0.328 29.003 29.460 -0.214 0.000 1.154 270 W HN -0.236 nan 8.180 nan 0.000 0.486 271 V N 1.035 120.929 119.914 -0.033 0.000 2.343 271 V HA -0.329 3.791 4.120 0.001 0.000 0.247 271 V C 2.197 178.158 176.094 -0.222 0.000 1.051 271 V CA 2.363 64.579 62.300 -0.140 0.000 1.036 271 V CB -0.863 30.863 31.823 -0.161 0.000 0.654 271 V HN 0.164 nan 8.190 nan 0.000 0.451 272 K N 0.189 120.460 120.400 -0.216 0.000 2.147 272 K HA -0.104 4.216 4.320 0.001 0.000 0.205 272 K C 2.258 178.713 176.600 -0.241 0.000 1.049 272 K CA 1.338 57.480 56.287 -0.242 0.000 0.936 272 K CB -0.374 32.010 32.500 -0.194 0.000 0.722 272 K HN 0.492 nan 8.250 nan 0.000 0.446 273 A N 1.652 124.318 122.820 -0.257 0.000 1.898 273 A HA -0.094 4.226 4.320 0.001 0.000 0.216 273 A C 1.169 178.588 177.584 -0.275 0.000 1.181 273 A CA 0.891 52.768 52.037 -0.267 0.000 0.620 273 A CB -0.140 18.669 19.000 -0.317 0.000 0.819 273 A HN 0.061 nan 8.150 nan 0.000 0.442 277 K N 0.706 121.066 120.400 -0.066 0.000 2.103 277 K HA -0.052 4.268 4.320 0.001 0.000 0.207 277 K C 1.792 178.396 176.600 0.007 0.000 1.048 277 K CA 1.372 57.641 56.287 -0.031 0.000 0.930 277 K CB -0.179 32.301 32.500 -0.035 0.000 0.716 277 K HN 0.534 nan 8.250 nan 0.000 0.444 278 A N 0.957 123.798 122.820 0.035 0.000 2.238 278 A HA 0.228 4.548 4.320 0.001 0.000 0.208 278 A C 0.792 178.403 177.584 0.045 0.000 1.177 278 A CA 0.847 52.930 52.037 0.078 0.000 0.804 278 A CB -0.313 18.799 19.000 0.186 0.000 0.823 278 A HN 0.419 nan 8.150 nan 0.000 0.482 279 G N 0.000 108.803 108.800 0.006 0.000 5.446 279 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 279 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 279 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 279 G HN 0.000 nan 8.290 nan 0.000 0.925