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 3m6n_1_B DATA FIRST_RESID 8 DATA SEQUENCE IRTNIXSTLR IIEEPQRDVY WIHMHADLXX XXGRACFSTR LVDDITGYQT DATA SEQUENCE NLGQRLNTAG VLAPHVVLAS DSDVFNLGGD LALFCQLIRE GDRARLLDYA DATA SEQUENCE QRCVRGVHAF HVGLGARAHS IALVQGNALG GGFEAALSCH TIIAEEGVMM DATA SEQUENCE GLPEVLFDLF PXMGAYSFMC QRISAHLAQK IMLEGNLYSA EQLLGMGLVD DATA SEQUENCE RVVPRGQGVA AVEQVIRESK RTPHAWAAMQ QVREMTTAVP LEEMMRITEI DATA SEQUENCE WVDTAMQLGE KSLRTMDRLV RAQS 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.111 176.117 -0.009 0.000 1.063 8 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 8 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 9 R N 3.020 123.516 120.500 -0.007 0.000 2.643 9 R HA 0.611 4.950 4.340 -0.000 0.000 0.270 9 R C 0.362 176.664 176.300 0.003 0.000 1.061 9 R CA 0.683 56.779 56.100 -0.006 0.000 1.107 9 R CB 0.943 31.241 30.300 -0.003 0.000 0.999 9 R HN 0.574 nan 8.270 nan 0.000 0.460 10 T N -1.697 112.861 114.554 0.007 0.000 2.864 10 T HA 0.333 4.683 4.350 -0.000 0.000 0.299 10 T C -0.129 174.586 174.700 0.025 0.000 1.166 10 T CA -1.081 61.027 62.100 0.014 0.000 1.007 10 T CB 1.469 70.343 68.868 0.011 0.000 1.219 10 T HN 0.286 nan 8.240 nan 0.000 0.506 11 N N 0.737 119.455 118.700 0.029 0.000 2.353 11 N HA 0.234 4.974 4.740 -0.000 0.000 0.248 11 N C 0.034 175.573 175.510 0.049 0.000 1.240 11 N CA 0.090 53.163 53.050 0.038 0.000 0.862 11 N CB 0.032 38.538 38.487 0.032 0.000 1.086 11 N HN 0.568 nan 8.380 nan 0.000 0.453 15 T N 0.022 114.580 114.554 0.007 0.000 3.081 15 T HA 0.436 4.786 4.350 -0.000 0.000 0.255 15 T C 0.522 175.207 174.700 -0.026 0.000 1.113 15 T CA 0.047 62.147 62.100 -0.000 0.000 1.082 15 T CB -0.213 68.659 68.868 0.006 0.000 0.939 15 T HN 0.557 nan 8.240 nan 0.000 0.506 16 L N 0.824 122.032 121.223 -0.024 0.000 2.342 16 L HA 0.604 4.943 4.340 -0.000 0.000 0.271 16 L C -0.036 176.825 176.870 -0.015 0.000 1.008 16 L CA -1.297 53.523 54.840 -0.033 0.000 0.818 16 L CB 2.297 44.314 42.059 -0.069 0.000 1.296 16 L HN -0.031 nan 8.230 nan 0.000 0.427 17 R N 3.038 123.557 120.500 0.032 0.000 2.320 17 R HA 0.488 4.828 4.340 -0.000 0.000 0.319 17 R C -1.166 175.211 176.300 0.129 0.000 0.969 17 R CA -0.609 55.519 56.100 0.047 0.000 0.857 17 R CB 0.703 31.008 30.300 0.008 0.000 1.160 17 R HN 0.442 nan 8.270 nan 0.000 0.491 18 I N 6.440 127.027 120.570 0.028 0.000 2.353 18 I HA 0.322 4.491 4.170 -0.000 0.000 0.293 18 I C 0.234 176.428 176.117 0.127 0.000 0.992 18 I CA -0.759 60.550 61.300 0.016 0.000 1.268 18 I CB 1.469 39.336 38.000 -0.223 0.000 1.387 18 I HN 0.617 nan 8.210 nan 0.000 0.478 19 I N 5.888 126.607 120.570 0.247 0.000 2.411 19 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 19 I C -0.003 176.318 176.117 0.339 0.000 1.012 19 I CA -0.500 60.941 61.300 0.235 0.000 1.119 19 I CB 1.485 39.576 38.000 0.152 0.000 1.261 19 I HN 0.502 nan 8.210 nan 0.000 0.448 20 E N 6.251 126.603 120.200 0.253 0.000 2.191 20 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 20 E C -0.802 175.813 176.600 0.025 0.000 0.972 20 E CA -0.572 55.959 56.400 0.218 0.000 0.804 20 E CB 1.823 31.753 29.700 0.383 0.000 1.110 20 E HN 0.499 nan 8.360 nan 0.000 0.394 21 E N 3.552 123.623 120.200 -0.216 0.000 3.303 21 E HA 0.123 4.473 4.350 -0.000 0.000 0.215 21 E C -1.963 174.473 176.600 -0.274 0.000 1.181 21 E CA -1.587 54.719 56.400 -0.157 0.000 0.998 21 E CB 0.987 30.660 29.700 -0.045 0.000 1.312 21 E HN 0.321 nan 8.360 nan 0.000 0.412 22 P HA -0.199 nan 4.420 nan 0.000 0.225 22 P C 0.921 178.208 177.300 -0.021 0.000 1.148 22 P CA 1.044 64.117 63.100 -0.044 0.000 0.779 22 P CB 0.379 32.126 31.700 0.079 0.000 0.780 23 Q N 0.178 119.960 119.800 -0.030 0.000 2.226 23 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 23 Q C 1.889 177.877 176.000 -0.019 0.000 0.975 23 Q CA 1.179 56.974 55.803 -0.013 0.000 0.866 23 Q CB -0.266 28.466 28.738 -0.010 0.000 0.915 23 Q HN 0.465 nan 8.270 nan 0.000 0.440 24 R N -1.185 119.287 120.500 -0.047 0.000 2.549 24 R HA 0.156 4.496 4.340 -0.000 0.000 0.361 24 R C -0.771 175.498 176.300 -0.052 0.000 0.969 24 R CA -0.094 55.981 56.100 -0.042 0.000 1.158 24 R CB 0.320 30.592 30.300 -0.046 0.000 1.456 24 R HN -0.134 nan 8.270 nan 0.000 0.540 25 D N 1.047 121.393 120.400 -0.089 0.000 2.699 25 D HA -0.107 4.533 4.640 -0.000 0.000 0.239 25 D C -0.840 175.386 176.300 -0.123 0.000 1.136 25 D CA 0.845 54.818 54.000 -0.045 0.000 0.668 25 D CB -0.980 39.888 40.800 0.113 0.000 1.060 25 D HN 0.128 nan 8.370 nan 0.000 0.429 26 V N 0.811 120.480 119.914 -0.408 0.000 2.495 26 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 26 V C -0.225 175.524 176.094 -0.575 0.000 1.031 26 V CA -0.657 61.444 62.300 -0.330 0.000 0.871 26 V CB 1.798 33.492 31.823 -0.214 0.000 0.988 26 V HN 0.054 nan 8.190 nan 0.000 0.432 27 Y N 2.079 122.319 120.300 -0.101 0.000 2.373 27 Y HA 0.545 5.095 4.550 -0.000 0.000 0.336 27 Y C -0.881 174.974 175.900 -0.075 0.000 0.979 27 Y CA -0.714 57.420 58.100 0.055 0.000 1.080 27 Y CB 1.661 40.220 38.460 0.165 0.000 1.190 27 Y HN 0.610 nan 8.280 nan 0.000 0.446 28 W N 4.697 126.097 121.300 0.167 0.000 2.429 28 W HA 0.715 5.375 4.660 -0.000 0.000 0.314 28 W C -0.849 175.626 176.519 -0.073 0.000 1.062 28 W CA -0.713 56.632 57.345 -0.001 0.000 1.211 28 W CB 0.964 30.410 29.460 -0.023 0.000 1.305 28 W HN 0.271 nan 8.180 nan 0.000 0.476 29 I N 3.919 124.503 120.570 0.023 0.000 2.382 29 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 29 I C -0.724 175.295 176.117 -0.163 0.000 1.007 29 I CA -1.019 60.264 61.300 -0.029 0.000 1.142 29 I CB 0.775 38.840 38.000 0.107 0.000 1.289 29 I HN 0.370 nan 8.210 nan 0.000 0.453 30 H N 6.346 125.445 119.070 0.048 0.000 2.597 30 H HA 0.449 5.005 4.556 -0.000 0.000 0.303 30 H C -0.178 175.103 175.328 -0.078 0.000 1.057 30 H CA -0.469 55.587 56.048 0.013 0.000 1.261 30 H CB 1.001 30.778 29.762 0.025 0.000 1.397 30 H HN 0.455 nan 8.280 nan 0.000 0.461 31 M N 1.938 121.479 119.600 -0.098 0.000 2.240 31 M HA 0.102 4.582 4.480 -0.000 0.000 0.333 31 M C 0.244 176.366 176.300 -0.296 0.000 1.110 31 M CA 0.290 55.360 55.300 -0.384 0.000 1.173 31 M CB 0.248 32.349 32.600 -0.831 0.000 1.458 31 M HN 0.934 nan 8.290 nan 0.000 0.458 32 H N -1.058 117.978 119.070 -0.057 0.000 2.903 32 H HA -0.148 4.408 4.556 -0.000 0.000 0.285 32 H C 0.851 176.163 175.328 -0.027 0.000 1.231 32 H CA 0.212 56.228 56.048 -0.053 0.000 1.135 32 H CB -1.789 27.925 29.762 -0.080 0.000 1.328 32 H HN 0.826 nan 8.280 nan 0.000 0.388 33 A N 0.729 123.575 122.820 0.043 0.000 2.067 33 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 33 A C 2.214 179.811 177.584 0.023 0.000 1.158 33 A CA 1.502 53.554 52.037 0.025 0.000 0.661 33 A CB -0.094 18.910 19.000 0.007 0.000 0.801 33 A HN 0.684 nan 8.150 nan 0.000 0.452 34 D N -0.094 120.325 120.400 0.032 0.000 2.277 34 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 34 D C 0.977 177.292 176.300 0.024 0.000 0.962 34 D CA 0.237 54.252 54.000 0.025 0.000 0.865 34 D CB -0.423 40.394 40.800 0.028 0.000 0.939 34 D HN 0.444 nan 8.370 nan 0.000 0.510 41 R N -0.410 120.058 120.500 -0.053 0.000 2.441 41 R HA 0.656 4.996 4.340 -0.000 0.000 0.284 41 R C 0.109 176.335 176.300 -0.123 0.000 1.070 41 R CA 0.192 56.243 56.100 -0.080 0.000 1.047 41 R CB 1.378 31.644 30.300 -0.057 0.000 1.016 41 R HN 0.835 nan 8.270 nan 0.000 0.477 42 A N 3.578 126.251 122.820 -0.246 0.000 2.981 42 A HA 0.253 4.573 4.320 -0.000 0.000 0.280 42 A C 0.405 177.814 177.584 -0.291 0.000 1.743 42 A CA -0.602 51.105 52.037 -0.551 0.000 1.430 42 A CB -1.189 17.199 19.000 -1.020 0.000 1.085 42 A HN 0.884 nan 8.150 nan 0.000 0.597 43 C N -1.278 117.986 119.300 -0.060 0.000 3.119 43 C HA 0.843 5.303 4.460 -0.000 0.000 0.359 43 C C -0.040 174.948 174.990 -0.003 0.000 1.486 43 C CA -1.252 57.754 59.018 -0.020 0.000 1.556 43 C CB 0.172 27.927 27.740 0.025 0.000 2.063 43 C HN 0.535 nan 8.230 nan 0.000 0.454 44 F N 3.073 123.120 119.950 0.163 0.000 2.652 44 F HA 0.333 4.860 4.527 -0.000 0.000 0.352 44 F C 1.540 177.462 175.800 0.203 0.000 1.259 44 F CA 0.122 58.218 58.000 0.159 0.000 1.249 44 F CB -0.452 38.646 39.000 0.163 0.000 1.628 44 F HN 0.767 nan 8.300 nan 0.000 0.654 45 S N -0.612 115.255 115.700 0.278 0.000 2.600 45 S HA 0.004 4.474 4.470 -0.000 0.000 0.265 45 S C 1.609 176.378 174.600 0.282 0.000 1.325 45 S CA -0.114 58.218 58.200 0.220 0.000 1.002 45 S CB 1.251 64.522 63.200 0.120 0.000 0.921 45 S HN 0.535 nan 8.310 nan 0.000 0.554 46 T N 0.787 115.500 114.554 0.265 0.000 2.737 46 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 46 T C 1.938 176.729 174.700 0.151 0.000 1.040 46 T CA 1.749 63.997 62.100 0.248 0.000 1.142 46 T CB -0.415 68.577 68.868 0.207 0.000 0.861 46 T HN 0.645 nan 8.240 nan 0.000 0.456 47 R N 0.297 120.869 120.500 0.121 0.000 2.073 47 R HA 0.089 4.429 4.340 -0.000 0.000 0.234 47 R C 2.261 178.615 176.300 0.089 0.000 1.134 47 R CA 1.168 57.321 56.100 0.088 0.000 0.952 47 R CB -1.080 29.261 30.300 0.069 0.000 0.850 47 R HN 0.357 nan 8.270 nan 0.000 0.433 48 L N 0.049 121.338 121.223 0.111 0.000 2.017 48 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 48 L C 1.883 178.839 176.870 0.144 0.000 1.073 48 L CA 1.642 56.547 54.840 0.109 0.000 0.745 48 L CB -0.555 41.569 42.059 0.110 0.000 0.894 48 L HN 0.000 nan 8.230 nan 0.000 0.432 49 V N 0.049 120.064 119.914 0.168 0.000 2.287 49 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 49 V C 2.318 178.434 176.094 0.037 0.000 1.053 49 V CA 2.039 64.386 62.300 0.079 0.000 1.027 49 V CB -0.884 30.922 31.823 -0.030 0.000 0.646 49 V HN 0.455 nan 8.190 nan 0.000 0.447 50 D N -0.117 120.312 120.400 0.048 0.000 2.117 50 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 50 D C 1.939 178.266 176.300 0.045 0.000 0.987 50 D CA 1.322 55.344 54.000 0.036 0.000 0.829 50 D CB -0.375 40.453 40.800 0.045 0.000 0.961 50 D HN 0.414 nan 8.370 nan 0.000 0.460 51 D N 0.212 120.647 120.400 0.058 0.000 2.117 51 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 51 D C 2.311 178.664 176.300 0.088 0.000 0.987 51 D CA 0.413 54.451 54.000 0.063 0.000 0.829 51 D CB -0.196 40.633 40.800 0.047 0.000 0.961 51 D HN 0.267 nan 8.370 nan 0.000 0.460 52 I N 0.999 121.623 120.570 0.090 0.000 2.163 52 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 52 I C 2.580 178.728 176.117 0.052 0.000 1.081 52 I CA 1.621 62.989 61.300 0.113 0.000 1.353 52 I CB -0.601 37.487 38.000 0.147 0.000 1.054 52 I HN 0.104 nan 8.210 nan 0.000 0.407 53 T N -1.133 113.419 114.554 -0.002 0.000 2.788 53 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 53 T C 1.993 176.675 174.700 -0.029 0.000 1.044 53 T CA 1.188 63.257 62.100 -0.053 0.000 1.139 53 T CB -1.197 67.635 68.868 -0.059 0.000 0.867 53 T HN 0.435 nan 8.240 nan 0.000 0.454 54 G N -0.139 108.671 108.800 0.017 0.000 2.418 54 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 54 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 54 G C 1.387 176.317 174.900 0.049 0.000 1.158 54 G CA 0.808 45.926 45.100 0.029 0.000 0.771 54 G HN 0.570 nan 8.290 nan 0.000 0.545 55 Y N 1.158 121.437 120.300 -0.035 0.000 2.220 55 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 55 Y C 3.045 178.900 175.900 -0.075 0.000 1.129 55 Y CA 1.885 59.964 58.100 -0.035 0.000 1.161 55 Y CB -0.286 38.173 38.460 -0.002 0.000 0.997 55 Y HN 0.289 nan 8.280 nan 0.000 0.522 56 Q N -0.749 118.964 119.800 -0.146 0.000 2.077 56 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 56 Q C 2.113 177.948 176.000 -0.274 0.000 0.989 56 Q CA 2.534 58.171 55.803 -0.277 0.000 0.853 56 Q CB -0.389 28.184 28.738 -0.276 0.000 0.907 56 Q HN 0.430 nan 8.270 nan 0.000 0.418 57 T N 0.881 115.324 114.554 -0.186 0.000 2.708 57 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 57 T C 1.560 176.156 174.700 -0.173 0.000 1.037 57 T CA 1.291 63.302 62.100 -0.149 0.000 1.146 57 T CB -0.380 68.432 68.868 -0.093 0.000 0.865 57 T HN 0.366 nan 8.240 nan 0.000 0.435 58 N N 0.902 119.488 118.700 -0.190 0.000 2.058 58 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 58 N C 2.063 177.404 175.510 -0.282 0.000 1.037 58 N CA 1.286 54.224 53.050 -0.187 0.000 0.848 58 N CB -0.253 38.156 38.487 -0.129 0.000 1.021 58 N HN 0.199 nan 8.380 nan 0.000 0.422 59 L N 1.408 122.328 121.223 -0.506 0.000 2.017 59 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 59 L C 2.371 179.011 176.870 -0.384 0.000 1.073 59 L CA 2.194 56.689 54.840 -0.575 0.000 0.745 59 L CB -1.288 40.212 42.059 -0.931 0.000 0.894 59 L HN 0.230 nan 8.230 nan 0.000 0.432 60 G N -1.298 107.312 108.800 -0.318 0.000 2.476 60 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.218 60 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.218 60 G C 1.507 176.314 174.900 -0.154 0.000 1.164 60 G CA 0.901 45.876 45.100 -0.208 0.000 0.768 60 G HN 0.575 nan 8.290 nan 0.000 0.560 61 Q N -0.074 119.639 119.800 -0.144 0.000 2.050 61 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 61 Q C 2.751 178.696 176.000 -0.092 0.000 0.980 61 Q CA 1.253 56.995 55.803 -0.101 0.000 0.840 61 Q CB -0.138 28.548 28.738 -0.087 0.000 0.898 61 Q HN 0.453 nan 8.270 nan 0.000 0.424 62 R N -0.088 120.343 120.500 -0.116 0.000 2.091 62 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 62 R C 2.464 178.717 176.300 -0.079 0.000 1.136 62 R CA 1.565 57.611 56.100 -0.090 0.000 0.959 62 R CB -0.341 29.895 30.300 -0.107 0.000 0.856 62 R HN 0.341 nan 8.270 nan 0.000 0.437 63 L N 0.666 121.819 121.223 -0.117 0.000 2.046 63 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 63 L C 1.992 178.832 176.870 -0.051 0.000 1.077 63 L CA 1.066 55.857 54.840 -0.082 0.000 0.747 63 L CB -0.581 41.409 42.059 -0.116 0.000 0.896 63 L HN 0.219 nan 8.230 nan 0.000 0.432 64 N N -0.358 118.306 118.700 -0.060 0.000 2.084 64 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 64 N C 1.854 177.345 175.510 -0.031 0.000 1.030 64 N CA 1.916 54.941 53.050 -0.043 0.000 0.849 64 N CB -0.574 37.885 38.487 -0.047 0.000 1.012 64 N HN 0.265 nan 8.380 nan 0.000 0.423 65 T N 0.892 115.426 114.554 -0.032 0.000 2.788 65 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 65 T C 1.905 176.598 174.700 -0.011 0.000 1.044 65 T CA 1.310 63.398 62.100 -0.021 0.000 1.139 65 T CB -0.278 68.578 68.868 -0.021 0.000 0.867 65 T HN 0.343 nan 8.240 nan 0.000 0.454 66 A N 0.537 123.351 122.820 -0.010 0.000 2.014 66 A HA 0.402 4.722 4.320 -0.000 0.000 0.218 66 A C 2.093 179.679 177.584 0.002 0.000 1.163 66 A CA 1.244 53.283 52.037 0.003 0.000 0.652 66 A CB -0.987 18.022 19.000 0.015 0.000 0.808 66 A HN 0.826 nan 8.150 nan 0.000 0.449 67 G N -0.949 107.847 108.800 -0.007 0.000 2.160 67 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.251 67 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.251 67 G C 0.446 175.340 174.900 -0.009 0.000 1.008 67 G CA 0.570 45.664 45.100 -0.009 0.000 0.724 67 G HN 1.667 nan 8.290 nan 0.000 0.514 68 V N -0.122 119.792 119.914 -0.001 0.000 2.763 68 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 68 V C 0.817 176.905 176.094 -0.010 0.000 1.059 68 V CA 0.072 62.377 62.300 0.007 0.000 1.138 68 V CB 1.393 33.238 31.823 0.038 0.000 0.940 68 V HN 0.538 nan 8.190 nan 0.000 0.489 69 L N 7.244 128.450 121.223 -0.028 0.000 2.265 69 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 69 L C 0.727 177.585 176.870 -0.021 0.000 1.033 69 L CA 0.238 55.045 54.840 -0.056 0.000 0.814 69 L CB 0.855 42.810 42.059 -0.172 0.000 1.203 69 L HN 1.328 nan 8.230 nan 0.000 0.423 70 A N 4.178 127.012 122.820 0.023 0.000 2.648 70 A HA -0.094 4.226 4.320 -0.000 0.000 0.297 70 A C -2.421 175.044 177.584 -0.200 0.000 1.467 70 A CA -0.172 51.832 52.037 -0.056 0.000 0.731 70 A CB -2.111 16.851 19.000 -0.063 0.000 1.085 70 A HN 0.483 nan 8.150 nan 0.000 0.437 71 P HA 0.443 nan 4.420 nan 0.000 0.274 71 P C -0.287 176.894 177.300 -0.198 0.000 1.237 71 P CA 0.248 63.335 63.100 -0.022 0.000 0.793 71 P CB 0.456 32.207 31.700 0.084 0.000 0.977 72 H N -1.099 117.953 119.070 -0.031 0.000 2.489 72 H HA 0.498 5.054 4.556 -0.000 0.000 0.343 72 H C -0.581 174.726 175.328 -0.035 0.000 1.086 72 H CA -0.716 55.258 56.048 -0.122 0.000 1.198 72 H CB 1.460 31.045 29.762 -0.296 0.000 1.490 72 H HN -0.009 nan 8.280 nan 0.000 0.504 73 V N 4.323 124.279 119.914 0.070 0.000 2.531 73 V HA 0.303 4.423 4.120 -0.000 0.000 0.301 73 V C -0.570 175.504 176.094 -0.034 0.000 1.034 73 V CA -0.814 61.536 62.300 0.084 0.000 0.865 73 V CB 1.845 33.789 31.823 0.201 0.000 0.995 73 V HN 0.494 nan 8.190 nan 0.000 0.424 74 V N 5.833 125.638 119.914 -0.182 0.000 2.398 74 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 74 V C -0.350 175.686 176.094 -0.097 0.000 1.026 74 V CA -0.604 61.547 62.300 -0.248 0.000 0.868 74 V CB 1.674 33.131 31.823 -0.610 0.000 0.982 74 V HN 0.668 nan 8.190 nan 0.000 0.443 75 L N 5.640 126.801 121.223 -0.103 0.000 2.257 75 L HA 0.860 5.200 4.340 -0.000 0.000 0.290 75 L C 0.151 177.080 176.870 0.098 0.000 1.044 75 L CA 0.416 55.212 54.840 -0.075 0.000 0.810 75 L CB 0.547 42.424 42.059 -0.304 0.000 1.193 75 L HN 0.818 nan 8.230 nan 0.000 0.425 76 A N 3.340 126.190 122.820 0.049 0.000 2.486 76 A HA 0.920 5.239 4.320 -0.000 0.000 0.277 76 A C -1.020 176.611 177.584 0.078 0.000 1.282 76 A CA -0.344 51.797 52.037 0.172 0.000 0.784 76 A CB 1.638 20.730 19.000 0.152 0.000 1.350 76 A HN 0.631 nan 8.150 nan 0.000 0.454 77 S N -1.260 114.557 115.700 0.194 0.000 2.540 77 S HA 0.507 4.977 4.470 -0.000 0.000 0.275 77 S C -1.184 173.537 174.600 0.201 0.000 1.123 77 S CA -0.485 57.802 58.200 0.144 0.000 0.907 77 S CB 1.541 64.807 63.200 0.110 0.000 1.081 77 S HN 0.477 nan 8.310 nan 0.000 0.476 78 D N 1.749 122.249 120.400 0.166 0.000 2.349 78 D HA 0.230 4.870 4.640 -0.000 0.000 0.214 78 D C 0.496 176.837 176.300 0.068 0.000 1.063 78 D CA 0.395 54.450 54.000 0.091 0.000 0.847 78 D CB 0.719 41.544 40.800 0.042 0.000 0.933 78 D HN 0.347 nan 8.370 nan 0.000 0.513 79 S N 0.280 116.030 115.700 0.085 0.000 2.730 79 S HA 0.135 4.605 4.470 -0.000 0.000 0.284 79 S C 0.722 175.329 174.600 0.011 0.000 1.153 79 S CA -0.658 57.543 58.200 0.002 0.000 0.995 79 S CB 1.191 64.310 63.200 -0.136 0.000 1.058 79 S HN 0.027 nan 8.310 nan 0.000 0.552 80 D N 0.469 120.859 120.400 -0.017 0.000 2.371 80 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 80 D C 0.810 177.119 176.300 0.014 0.000 0.986 80 D CA 0.455 54.456 54.000 0.002 0.000 0.899 80 D CB -0.702 40.092 40.800 -0.010 0.000 0.902 80 D HN 0.314 nan 8.370 nan 0.000 0.530 81 V N -4.397 115.515 119.914 -0.004 0.000 3.001 81 V HA 0.480 4.600 4.120 -0.000 0.000 0.314 81 V C 0.693 176.843 176.094 0.094 0.000 1.099 81 V CA -1.229 61.093 62.300 0.035 0.000 0.989 81 V CB 1.554 33.369 31.823 -0.014 0.000 1.040 81 V HN -0.107 nan 8.190 nan 0.000 0.434 82 F N 1.390 121.354 119.950 0.022 0.000 2.053 82 F HA 0.316 4.843 4.527 -0.000 0.000 0.292 82 F C 0.909 176.774 175.800 0.109 0.000 1.125 82 F CA 1.978 60.020 58.000 0.070 0.000 1.193 82 F CB 0.226 39.265 39.000 0.065 0.000 0.996 82 F HN 0.801 nan 8.300 nan 0.000 0.470 83 N N -0.433 118.320 118.700 0.089 0.000 2.635 83 N HA 0.111 4.851 4.740 -0.000 0.000 0.260 83 N C -0.495 175.045 175.510 0.049 0.000 1.078 83 N CA -0.242 52.763 53.050 -0.075 0.000 1.012 83 N CB 0.937 39.192 38.487 -0.387 0.000 1.677 83 N HN 0.213 nan 8.380 nan 0.000 0.514 84 L N 2.100 123.319 121.223 -0.007 0.000 2.591 84 L HA 0.314 4.654 4.340 -0.000 0.000 0.228 84 L C 1.454 178.419 176.870 0.160 0.000 1.133 84 L CA 0.675 55.557 54.840 0.071 0.000 0.880 84 L CB -0.774 41.298 42.059 0.022 0.000 1.033 84 L HN 0.881 nan 8.230 nan 0.000 0.450 85 G N -0.245 108.674 108.800 0.197 0.000 2.451 85 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.208 85 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.208 85 G C 0.151 175.315 174.900 0.439 0.000 1.248 85 G CA -0.668 44.661 45.100 0.383 0.000 0.989 85 G HN 0.341 nan 8.290 nan 0.000 0.559 86 G N -0.409 108.687 108.800 0.494 0.000 2.630 86 G HA2 0.400 4.360 3.960 -0.000 0.000 0.236 86 G HA3 0.400 4.360 3.960 -0.000 0.000 0.236 86 G C 0.032 174.936 174.900 0.007 0.000 1.248 86 G CA 0.847 46.241 45.100 0.490 0.000 0.844 86 G HN 0.796 nan 8.290 nan 0.000 0.588 87 D N 1.638 121.795 120.400 -0.406 0.000 2.455 87 D HA 0.055 4.695 4.640 -0.000 0.000 0.234 87 D C 1.794 177.514 176.300 -0.967 0.000 1.224 87 D CA -0.155 53.518 54.000 -0.545 0.000 0.999 87 D CB 0.237 40.778 40.800 -0.432 0.000 1.072 87 D HN 0.255 nan 8.370 nan 0.000 0.514 88 L N 2.642 123.580 121.223 -0.475 0.000 2.042 88 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 88 L C 2.513 179.279 176.870 -0.173 0.000 1.076 88 L CA 1.287 55.992 54.840 -0.226 0.000 0.749 88 L CB -0.443 41.611 42.059 -0.007 0.000 0.893 88 L HN 0.368 nan 8.230 nan 0.000 0.432 89 A N 0.145 122.863 122.820 -0.170 0.000 1.908 89 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 89 A C 2.230 179.749 177.584 -0.107 0.000 1.181 89 A CA 1.948 53.921 52.037 -0.107 0.000 0.627 89 A CB -0.708 18.239 19.000 -0.088 0.000 0.818 89 A HN 0.340 nan 8.150 nan 0.000 0.445 90 L N -1.349 119.748 121.223 -0.210 0.000 2.056 90 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 90 L C 2.166 179.033 176.870 -0.004 0.000 1.078 90 L CA 1.819 56.560 54.840 -0.164 0.000 0.749 90 L CB -0.787 41.087 42.059 -0.308 0.000 0.901 90 L HN 0.331 nan 8.230 nan 0.000 0.433 91 F N -0.458 119.460 119.950 -0.055 0.000 2.069 91 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 91 F C 2.799 178.592 175.800 -0.012 0.000 1.113 91 F CA 1.121 59.117 58.000 -0.005 0.000 1.214 91 F CB -1.918 37.119 39.000 0.061 0.000 0.978 91 F HN 0.180 nan 8.300 nan 0.000 0.474 92 C N -0.372 119.028 119.300 0.168 0.000 2.413 92 C HA -0.225 4.235 4.460 -0.000 0.000 0.276 92 C C 2.877 177.897 174.990 0.049 0.000 1.248 92 C CA 1.295 60.357 59.018 0.073 0.000 1.742 92 C CB -1.315 26.438 27.740 0.022 0.000 2.017 92 C HN 0.551 nan 8.230 nan 0.000 0.481 93 Q N 0.288 120.112 119.800 0.040 0.000 2.020 93 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 93 Q C 2.189 178.214 176.000 0.042 0.000 0.982 93 Q CA 1.583 57.403 55.803 0.029 0.000 0.838 93 Q CB -0.165 28.582 28.738 0.016 0.000 0.899 93 Q HN 0.663 nan 8.270 nan 0.000 0.423 94 L N 0.239 121.503 121.223 0.067 0.000 2.056 94 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 94 L C 2.491 179.392 176.870 0.052 0.000 1.078 94 L CA 0.867 55.750 54.840 0.071 0.000 0.749 94 L CB -0.432 41.693 42.059 0.111 0.000 0.901 94 L HN 0.322 nan 8.230 nan 0.000 0.433 95 I N -0.289 120.312 120.570 0.051 0.000 2.226 95 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 95 I C 2.695 178.818 176.117 0.010 0.000 1.100 95 I CA 1.364 62.674 61.300 0.016 0.000 1.374 95 I CB -0.318 37.685 38.000 0.005 0.000 1.057 95 I HN 0.198 nan 8.210 nan 0.000 0.413 96 R N 0.542 121.052 120.500 0.017 0.000 2.148 96 R HA -0.111 4.229 4.340 -0.000 0.000 0.227 96 R C 1.769 178.075 176.300 0.010 0.000 1.103 96 R CA 0.959 57.065 56.100 0.009 0.000 0.983 96 R CB -0.089 30.217 30.300 0.009 0.000 0.874 96 R HN 0.457 nan 8.270 nan 0.000 0.451 97 E N -0.702 119.507 120.200 0.016 0.000 2.474 97 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 97 E C 0.612 177.222 176.600 0.016 0.000 1.041 97 E CA 0.302 56.712 56.400 0.017 0.000 0.874 97 E CB 0.659 30.372 29.700 0.022 0.000 0.914 97 E HN 0.443 nan 8.360 nan 0.000 0.498 98 G N 2.864 111.672 108.800 0.014 0.000 2.221 98 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 98 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 98 G C -0.175 174.736 174.900 0.019 0.000 1.041 98 G CA 0.448 45.554 45.100 0.010 0.000 0.807 98 G HN 0.248 nan 8.290 nan 0.000 0.502 99 D N -0.184 120.234 120.400 0.030 0.000 2.563 99 D HA 0.256 4.896 4.640 -0.000 0.000 0.222 99 D C 1.604 177.937 176.300 0.054 0.000 1.145 99 D CA -0.635 53.391 54.000 0.042 0.000 1.001 99 D CB 0.050 40.880 40.800 0.050 0.000 1.049 99 D HN 0.447 nan 8.370 nan 0.000 0.515 100 R N 2.165 122.691 120.500 0.043 0.000 2.081 100 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 100 R C 1.788 178.134 176.300 0.077 0.000 1.131 100 R CA 1.452 57.583 56.100 0.051 0.000 0.960 100 R CB 0.075 30.393 30.300 0.031 0.000 0.856 100 R HN 0.368 nan 8.270 nan 0.000 0.436 101 A N 1.221 124.081 122.820 0.066 0.000 1.873 101 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 101 A C 2.218 179.861 177.584 0.098 0.000 1.193 101 A CA 1.774 53.853 52.037 0.071 0.000 0.629 101 A CB -0.646 18.387 19.000 0.054 0.000 0.826 101 A HN 0.425 nan 8.150 nan 0.000 0.447 102 R N -1.073 119.488 120.500 0.102 0.000 2.092 102 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 102 R C 2.023 178.438 176.300 0.192 0.000 1.119 102 R CA 1.407 57.584 56.100 0.129 0.000 0.970 102 R CB -0.349 30.016 30.300 0.107 0.000 0.864 102 R HN 0.436 nan 8.270 nan 0.000 0.440 103 L N 0.730 122.071 121.223 0.196 0.000 2.056 103 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 103 L C 1.968 179.053 176.870 0.359 0.000 1.078 103 L CA 1.479 56.492 54.840 0.288 0.000 0.749 103 L CB -0.595 41.592 42.059 0.213 0.000 0.901 103 L HN 0.277 nan 8.230 nan 0.000 0.433 104 L N -0.362 121.012 121.223 0.251 0.000 2.093 104 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 104 L C 2.120 179.093 176.870 0.172 0.000 1.085 104 L CA 2.126 57.097 54.840 0.219 0.000 0.755 104 L CB -0.945 41.200 42.059 0.143 0.000 0.904 104 L HN 0.458 nan 8.230 nan 0.000 0.435 105 D N -1.795 118.701 120.400 0.160 0.000 2.104 105 D HA -0.324 4.316 4.640 -0.000 0.000 0.194 105 D C 2.153 178.534 176.300 0.136 0.000 0.994 105 D CA 1.704 55.777 54.000 0.122 0.000 0.830 105 D CB -0.327 40.543 40.800 0.116 0.000 0.959 105 D HN 0.517 nan 8.370 nan 0.000 0.452 106 Y N 0.706 121.067 120.300 0.100 0.000 2.128 106 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 106 Y C 2.179 178.096 175.900 0.029 0.000 1.154 106 Y CA 2.264 60.426 58.100 0.103 0.000 1.149 106 Y CB -0.696 37.891 38.460 0.212 0.000 0.976 106 Y HN 0.033 nan 8.280 nan 0.000 0.505 107 A N 0.367 123.242 122.820 0.091 0.000 1.883 107 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 107 A C 2.109 179.558 177.584 -0.225 0.000 1.186 107 A CA 2.124 54.038 52.037 -0.205 0.000 0.624 107 A CB -0.878 18.018 19.000 -0.173 0.000 0.822 107 A HN 0.707 nan 8.150 nan 0.000 0.444 108 Q N -0.824 118.914 119.800 -0.103 0.000 2.124 108 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 108 Q C 2.337 178.256 176.000 -0.136 0.000 0.977 108 Q CA 1.491 57.235 55.803 -0.098 0.000 0.850 108 Q CB -0.175 28.539 28.738 -0.040 0.000 0.901 108 Q HN 0.640 nan 8.270 nan 0.000 0.429 109 R N -0.249 120.155 120.500 -0.160 0.000 2.075 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 109 R C 2.446 178.594 176.300 -0.254 0.000 1.126 109 R CA 1.333 57.327 56.100 -0.176 0.000 0.963 109 R CB -0.402 29.805 30.300 -0.155 0.000 0.858 109 R HN 0.288 nan 8.270 nan 0.000 0.435 110 C N 0.072 119.135 119.300 -0.395 0.000 2.429 110 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 110 C C 2.710 177.531 174.990 -0.281 0.000 1.262 110 C CA 0.394 59.149 59.018 -0.439 0.000 1.733 110 C CB -0.611 26.784 27.740 -0.575 0.000 2.010 110 C HN 0.289 nan 8.230 nan 0.000 0.483 111 V N 0.940 120.721 119.914 -0.220 0.000 2.343 111 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 111 V C 2.600 178.662 176.094 -0.054 0.000 1.051 111 V CA 1.865 64.092 62.300 -0.121 0.000 1.036 111 V CB -0.633 31.115 31.823 -0.125 0.000 0.654 111 V HN 0.514 nan 8.190 nan 0.000 0.451 112 R N 0.009 120.456 120.500 -0.087 0.000 2.096 112 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 112 R C 2.445 178.712 176.300 -0.055 0.000 1.127 112 R CA 1.462 57.529 56.100 -0.054 0.000 0.968 112 R CB -0.810 29.444 30.300 -0.077 0.000 0.861 112 R HN 0.602 nan 8.270 nan 0.000 0.440 113 G N 0.857 109.592 108.800 -0.109 0.000 2.414 113 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 113 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 113 G C 1.548 176.398 174.900 -0.084 0.000 1.188 113 G CA 1.147 46.160 45.100 -0.145 0.000 0.783 113 G HN 0.292 nan 8.290 nan 0.000 0.537 114 V N -1.379 118.547 119.914 0.019 0.000 2.453 114 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 114 V C 2.412 178.628 176.094 0.202 0.000 1.048 114 V CA 2.333 64.731 62.300 0.163 0.000 1.049 114 V CB -1.085 30.830 31.823 0.153 0.000 0.672 114 V HN 0.442 nan 8.190 nan 0.000 0.457 115 H N 1.419 120.559 119.070 0.117 0.000 2.387 115 H HA 0.033 4.589 4.556 -0.000 0.000 0.299 115 H C 2.202 177.587 175.328 0.096 0.000 1.090 115 H CA 1.908 58.054 56.048 0.163 0.000 1.332 115 H CB -0.283 29.530 29.762 0.086 0.000 1.386 115 H HN 0.501 nan 8.280 nan 0.000 0.516 116 A N -0.019 122.804 122.820 0.005 0.000 1.908 116 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 116 A C 2.033 179.503 177.584 -0.190 0.000 1.181 116 A CA 1.558 53.507 52.037 -0.147 0.000 0.627 116 A CB -1.016 17.818 19.000 -0.276 0.000 0.818 116 A HN 0.458 nan 8.150 nan 0.000 0.445 117 F N -0.824 119.086 119.950 -0.067 0.000 2.186 117 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 117 F C 2.247 177.899 175.800 -0.247 0.000 1.090 117 F CA 1.550 59.476 58.000 -0.123 0.000 1.307 117 F CB -0.970 37.955 39.000 -0.126 0.000 1.019 117 F HN 0.489 nan 8.300 nan 0.000 0.489 118 H N 0.035 119.002 119.070 -0.172 0.000 2.421 118 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 118 H C 1.616 176.840 175.328 -0.173 0.000 1.087 118 H CA 1.830 57.702 56.048 -0.292 0.000 1.330 118 H CB -0.033 29.618 29.762 -0.185 0.000 1.388 118 H HN 0.061 nan 8.280 nan 0.000 0.526 119 V N -2.923 116.865 119.914 -0.210 0.000 3.177 119 V HA 0.454 4.574 4.120 -0.000 0.000 0.342 119 V C 1.268 177.356 176.094 -0.009 0.000 1.379 119 V CA 0.194 62.402 62.300 -0.153 0.000 1.191 119 V CB -0.249 31.459 31.823 -0.192 0.000 1.167 119 V HN 0.560 nan 8.190 nan 0.000 0.471 120 G N 1.443 110.303 108.800 0.100 0.000 2.323 120 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 120 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 120 G C 0.280 175.200 174.900 0.033 0.000 1.040 120 G CA 0.289 45.492 45.100 0.172 0.000 0.942 120 G HN 1.124 nan 8.290 nan 0.000 0.506 121 L N -2.659 118.535 121.223 -0.048 0.000 4.429 121 L HA -0.185 4.155 4.340 -0.000 0.000 0.422 121 L C 2.193 179.016 176.870 -0.079 0.000 1.149 121 L CA 2.311 57.085 54.840 -0.109 0.000 0.972 121 L CB -1.651 40.323 42.059 -0.141 0.000 2.059 121 L HN 2.307 nan 8.230 nan 0.000 0.870 122 G N -2.012 106.760 108.800 -0.046 0.000 2.155 122 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.257 122 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.257 122 G C 0.589 175.466 174.900 -0.039 0.000 0.983 122 G CA 0.529 45.607 45.100 -0.037 0.000 0.676 122 G HN 1.614 nan 8.290 nan 0.000 0.528 123 A N -0.268 122.533 122.820 -0.033 0.000 2.610 123 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 123 A C 1.316 178.906 177.584 0.010 0.000 1.116 123 A CA 0.890 52.911 52.037 -0.026 0.000 0.963 123 A CB 0.158 19.128 19.000 -0.051 0.000 1.220 123 A HN 1.006 nan 8.150 nan 0.000 0.530 124 R N -1.264 119.248 120.500 0.019 0.000 3.516 124 R HA -0.217 4.123 4.340 -0.000 0.000 0.271 124 R C 0.488 176.932 176.300 0.240 0.000 1.098 124 R CA 0.486 56.621 56.100 0.059 0.000 0.732 124 R CB -2.286 28.020 30.300 0.009 0.000 1.152 124 R HN 0.845 nan 8.270 nan 0.000 0.455 125 A N 0.314 123.245 122.820 0.185 0.000 2.351 125 A HA 0.233 4.553 4.320 -0.000 0.000 0.257 125 A C -0.055 177.706 177.584 0.295 0.000 1.087 125 A CA -0.215 51.920 52.037 0.163 0.000 0.798 125 A CB 0.241 19.297 19.000 0.094 0.000 1.033 125 A HN 0.451 nan 8.150 nan 0.000 0.488 126 H N 1.521 120.477 119.070 -0.191 0.000 2.761 126 H HA 0.380 4.936 4.556 -0.000 0.000 0.284 126 H C -0.399 174.965 175.328 0.061 0.000 1.105 126 H CA -0.290 55.581 56.048 -0.295 0.000 1.352 126 H CB 0.352 29.326 29.762 -1.314 0.000 1.423 126 H HN 0.547 nan 8.280 nan 0.000 0.464 127 S N 6.319 122.448 115.700 0.714 0.000 2.489 127 S HA 0.277 4.747 4.470 -0.000 0.000 0.277 127 S C -0.096 174.649 174.600 0.241 0.000 1.230 127 S CA -0.531 57.862 58.200 0.321 0.000 1.053 127 S CB 0.330 63.597 63.200 0.111 0.000 0.955 127 S HN 0.527 nan 8.310 nan 0.000 0.488 128 I N 2.580 123.184 120.570 0.056 0.000 2.418 128 I HA 0.464 4.633 4.170 -0.000 0.000 0.287 128 I C 0.006 176.068 176.117 -0.092 0.000 1.008 128 I CA -0.818 60.472 61.300 -0.017 0.000 1.104 128 I CB 1.644 39.578 38.000 -0.111 0.000 1.264 128 I HN 0.597 nan 8.210 nan 0.000 0.438 129 A N 6.928 129.692 122.820 -0.094 0.000 2.252 129 A HA 0.577 4.897 4.320 -0.000 0.000 0.309 129 A C -0.749 176.780 177.584 -0.091 0.000 1.285 129 A CA -0.387 51.586 52.037 -0.107 0.000 0.900 129 A CB 0.590 19.483 19.000 -0.178 0.000 1.157 129 A HN 0.606 nan 8.150 nan 0.000 0.536 130 L N 4.795 126.021 121.223 0.004 0.000 2.272 130 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 130 L C -0.744 176.135 176.870 0.015 0.000 1.045 130 L CA -0.005 54.858 54.840 0.037 0.000 0.842 130 L CB 0.991 43.136 42.059 0.144 0.000 1.224 130 L HN 0.345 nan 8.230 nan 0.000 0.430 131 V N 6.256 126.073 119.914 -0.161 0.000 2.304 131 V HA 0.306 4.426 4.120 -0.000 0.000 0.269 131 V C 0.610 176.687 176.094 -0.029 0.000 1.036 131 V CA -0.201 61.947 62.300 -0.253 0.000 0.840 131 V CB 0.743 32.284 31.823 -0.470 0.000 1.036 131 V HN 0.813 nan 8.190 nan 0.000 0.466 132 Q N 2.823 122.680 119.800 0.094 0.000 2.217 132 Q HA 0.406 4.746 4.340 -0.000 0.000 0.217 132 Q C 0.857 176.909 176.000 0.086 0.000 0.844 132 Q CA 0.163 56.016 55.803 0.083 0.000 0.957 132 Q CB 1.624 30.424 28.738 0.103 0.000 1.127 132 Q HN 0.879 nan 8.270 nan 0.000 0.503 133 G N -0.148 108.723 108.800 0.118 0.000 2.708 133 G HA2 0.298 4.258 3.960 -0.000 0.000 0.289 133 G HA3 0.298 4.258 3.960 -0.000 0.000 0.289 133 G C -1.169 173.797 174.900 0.111 0.000 1.416 133 G CA -0.859 44.303 45.100 0.103 0.000 0.829 133 G HN -0.093 nan 8.290 nan 0.000 0.480 134 N N 0.164 118.912 118.700 0.079 0.000 2.356 134 N HA 0.403 5.143 4.740 -0.000 0.000 0.252 134 N C 0.048 175.645 175.510 0.144 0.000 1.241 134 N CA 0.607 53.698 53.050 0.068 0.000 0.861 134 N CB 1.283 39.794 38.487 0.040 0.000 1.075 134 N HN 0.787 nan 8.380 nan 0.000 0.461 135 A N 2.663 125.556 122.820 0.122 0.000 2.323 135 A HA 0.553 4.873 4.320 -0.000 0.000 0.305 135 A C -0.921 176.781 177.584 0.197 0.000 1.275 135 A CA -0.571 51.614 52.037 0.247 0.000 0.804 135 A CB 0.190 19.336 19.000 0.244 0.000 1.152 135 A HN 0.431 nan 8.150 nan 0.000 0.487 136 L N 1.933 123.290 121.223 0.225 0.000 2.334 136 L HA 0.784 5.124 4.340 -0.000 0.000 0.273 136 L C 1.379 178.426 176.870 0.294 0.000 1.013 136 L CA 1.185 56.151 54.840 0.210 0.000 0.816 136 L CB 1.202 43.354 42.059 0.154 0.000 1.278 136 L HN 1.198 nan 8.230 nan 0.000 0.431 137 G N 2.198 111.178 108.800 0.299 0.000 2.690 137 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.334 137 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.334 137 G C 1.053 176.159 174.900 0.343 0.000 1.250 137 G CA 0.743 46.026 45.100 0.304 0.000 0.994 137 G HN 1.120 nan 8.290 nan 0.000 0.549 138 G N 0.427 109.448 108.800 0.369 0.000 2.475 138 G HA2 0.123 4.083 3.960 -0.000 0.000 0.220 138 G HA3 0.123 4.083 3.960 -0.000 0.000 0.220 138 G C 1.872 177.108 174.900 0.560 0.000 1.125 138 G CA 2.071 47.415 45.100 0.407 0.000 0.755 138 G HN 1.713 nan 8.290 nan 0.000 0.565 139 G N 0.305 109.431 108.800 0.543 0.000 2.421 139 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 139 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 139 G C 1.604 176.858 174.900 0.590 0.000 1.171 139 G CA 0.934 46.369 45.100 0.558 0.000 0.775 139 G HN 0.317 nan 8.290 nan 0.000 0.543 140 F N 1.880 121.996 119.950 0.277 0.000 2.146 140 F HA 0.054 4.580 4.527 -0.000 0.000 0.298 140 F C 2.570 178.461 175.800 0.152 0.000 1.096 140 F CA 1.434 59.535 58.000 0.167 0.000 1.275 140 F CB -0.473 38.608 39.000 0.135 0.000 1.008 140 F HN 0.287 nan 8.300 nan 0.000 0.480 141 E N 0.163 120.433 120.200 0.116 0.000 2.077 141 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 141 E C 2.396 179.018 176.600 0.037 0.000 0.989 141 E CA 1.113 57.525 56.400 0.020 0.000 0.800 141 E CB -0.461 29.310 29.700 0.117 0.000 0.746 141 E HN 0.438 nan 8.360 nan 0.000 0.452 142 A N 1.701 124.631 122.820 0.182 0.000 1.908 142 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 142 A C 2.424 180.026 177.584 0.031 0.000 1.181 142 A CA 1.931 54.074 52.037 0.177 0.000 0.627 142 A CB -0.689 18.591 19.000 0.466 0.000 0.818 142 A HN 0.305 nan 8.150 nan 0.000 0.445 143 A N -0.420 122.451 122.820 0.084 0.000 1.902 143 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 143 A C 2.104 179.571 177.584 -0.195 0.000 1.181 143 A CA 1.431 53.417 52.037 -0.084 0.000 0.623 143 A CB -0.605 18.320 19.000 -0.125 0.000 0.818 143 A HN 0.473 nan 8.150 nan 0.000 0.443 144 L N 0.750 121.816 121.223 -0.262 0.000 2.353 144 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 144 L C 2.778 179.300 176.870 -0.580 0.000 1.133 144 L CA 1.284 55.919 54.840 -0.341 0.000 0.798 144 L CB -0.342 41.499 42.059 -0.363 0.000 0.922 144 L HN 0.631 nan 8.230 nan 0.000 0.445 145 S N -1.931 113.298 115.700 -0.785 0.000 2.461 145 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 145 S C 1.095 175.364 174.600 -0.552 0.000 1.005 145 S CA -0.342 57.138 58.200 -1.200 0.000 0.942 145 S CB -0.587 62.115 63.200 -0.830 0.000 0.776 145 S HN 0.319 nan 8.310 nan 0.000 0.514 146 C N 1.840 120.906 119.300 -0.391 0.000 2.563 146 C HA 0.417 4.877 4.460 -0.000 0.000 0.358 146 C C 1.827 176.649 174.990 -0.280 0.000 1.336 146 C CA -0.332 58.485 59.018 -0.335 0.000 2.454 146 C CB -0.039 27.558 27.740 -0.237 0.000 2.448 146 C HN 0.619 nan 8.230 nan 0.000 0.670 147 H N -0.956 118.127 119.070 0.020 0.000 2.448 147 H HA 0.093 4.649 4.556 -0.000 0.000 0.292 147 H C 0.347 175.718 175.328 0.071 0.000 1.035 147 H CA 0.819 56.885 56.048 0.030 0.000 1.349 147 H CB 0.140 29.921 29.762 0.031 0.000 1.425 147 H HN 0.532 nan 8.280 nan 0.000 0.539 148 T N 1.107 115.786 114.554 0.209 0.000 2.921 148 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 148 T C -0.569 174.158 174.700 0.045 0.000 1.013 148 T CA -0.648 61.548 62.100 0.160 0.000 0.990 148 T CB 1.941 70.964 68.868 0.257 0.000 1.023 148 T HN 0.028 nan 8.240 nan 0.000 0.447 149 I N 3.761 124.340 120.570 0.014 0.000 2.355 149 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 149 I C -0.582 175.521 176.117 -0.023 0.000 0.999 149 I CA -0.730 60.550 61.300 -0.033 0.000 1.163 149 I CB 1.313 39.291 38.000 -0.037 0.000 1.316 149 I HN 0.455 nan 8.210 nan 0.000 0.454 150 I N 5.980 126.526 120.570 -0.040 0.000 2.362 150 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 150 I C 0.109 176.202 176.117 -0.040 0.000 0.994 150 I CA -0.273 61.013 61.300 -0.024 0.000 1.158 150 I CB 1.669 39.665 38.000 -0.007 0.000 1.315 150 I HN 0.603 nan 8.210 nan 0.000 0.451 151 A N 5.904 128.706 122.820 -0.029 0.000 2.380 151 A HA 0.720 5.040 4.320 -0.000 0.000 0.315 151 A C -0.705 176.873 177.584 -0.010 0.000 1.101 151 A CA -0.642 51.374 52.037 -0.035 0.000 0.771 151 A CB 1.306 20.279 19.000 -0.045 0.000 1.287 151 A HN 0.697 nan 8.150 nan 0.000 0.436 152 E N 0.936 121.133 120.200 -0.004 0.000 2.222 152 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 152 E C -0.481 176.121 176.600 0.003 0.000 0.982 152 E CA -0.685 55.718 56.400 0.006 0.000 0.842 152 E CB 1.295 31.004 29.700 0.016 0.000 1.144 152 E HN 0.787 nan 8.360 nan 0.000 0.397 153 E N 0.532 120.735 120.200 0.005 0.000 2.452 153 E HA 0.073 4.423 4.350 -0.000 0.000 0.261 153 E C 0.608 177.210 176.600 0.003 0.000 0.987 153 E CA 0.482 56.885 56.400 0.004 0.000 0.926 153 E CB 0.329 30.032 29.700 0.005 0.000 0.934 153 E HN 0.757 nan 8.360 nan 0.000 0.452 154 G N 1.993 110.793 108.800 0.001 0.000 2.258 154 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.233 154 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.233 154 G C 0.299 175.197 174.900 -0.003 0.000 1.006 154 G CA -0.053 45.047 45.100 -0.000 0.000 0.620 154 G HN 0.566 nan 8.290 nan 0.000 0.511 155 V N 3.492 123.403 119.914 -0.005 0.000 2.655 155 V HA 0.453 4.573 4.120 -0.000 0.000 0.300 155 V C 0.781 176.860 176.094 -0.026 0.000 1.044 155 V CA 0.492 62.785 62.300 -0.011 0.000 1.095 155 V CB 1.268 33.081 31.823 -0.016 0.000 0.952 155 V HN 0.380 nan 8.190 nan 0.000 0.485 156 M N 6.472 126.053 119.600 -0.032 0.000 2.383 156 M HA 0.617 5.096 4.480 -0.000 0.000 0.325 156 M C -0.641 175.598 176.300 -0.102 0.000 1.092 156 M CA -0.177 55.089 55.300 -0.057 0.000 0.961 156 M CB 1.692 34.264 32.600 -0.046 0.000 1.672 156 M HN 0.519 nan 8.290 nan 0.000 0.438 157 M N 1.059 120.540 119.600 -0.198 0.000 2.572 157 M HA 0.923 5.403 4.480 -0.000 0.000 0.299 157 M C 0.083 176.095 176.300 -0.481 0.000 1.205 157 M CA -0.638 54.402 55.300 -0.434 0.000 0.876 157 M CB 3.096 35.212 32.600 -0.806 0.000 1.728 157 M HN 0.867 nan 8.290 nan 0.000 0.458 158 G N 0.959 109.484 108.800 -0.457 0.000 2.315 158 G HA2 0.476 4.436 3.960 -0.000 0.000 0.294 158 G HA3 0.476 4.436 3.960 -0.000 0.000 0.294 158 G C -2.047 172.940 174.900 0.145 0.000 1.300 158 G CA -0.975 44.061 45.100 -0.107 0.000 0.843 158 G HN 0.645 nan 8.290 nan 0.000 0.527 159 L N 1.465 122.798 121.223 0.183 0.000 2.732 159 L HA 0.318 4.658 4.340 -0.000 0.000 0.246 159 L C -1.510 175.391 176.870 0.053 0.000 1.407 159 L CA -1.527 53.408 54.840 0.159 0.000 0.861 159 L CB 1.851 44.010 42.059 0.167 0.000 1.161 159 L HN 0.375 nan 8.230 nan 0.000 0.510 160 P HA -0.183 nan 4.420 nan 0.000 0.225 160 P C 1.111 178.336 177.300 -0.125 0.000 1.148 160 P CA 0.987 64.080 63.100 -0.012 0.000 0.779 160 P CB 0.243 31.964 31.700 0.036 0.000 0.780 161 E N 0.929 121.032 120.200 -0.162 0.000 2.209 161 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 161 E C 1.835 177.876 176.600 -0.932 0.000 0.993 161 E CA 1.555 57.575 56.400 -0.633 0.000 0.819 161 E CB -1.289 28.330 29.700 -0.135 0.000 0.745 161 E HN 0.215 nan 8.360 nan 0.000 0.477 162 V N -0.145 119.535 119.914 -0.391 0.000 2.568 162 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 162 V C 2.301 178.233 176.094 -0.270 0.000 1.072 162 V CA 1.366 63.509 62.300 -0.262 0.000 1.084 162 V CB -0.844 30.916 31.823 -0.105 0.000 0.676 162 V HN 0.226 nan 8.190 nan 0.000 0.469 163 L N 0.109 121.156 121.223 -0.294 0.000 2.131 163 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 163 L C 2.250 179.093 176.870 -0.046 0.000 1.092 163 L CA 1.890 56.655 54.840 -0.124 0.000 0.759 163 L CB -0.586 41.454 42.059 -0.033 0.000 0.903 163 L HN 0.627 nan 8.230 nan 0.000 0.435 164 F N -2.098 117.879 119.950 0.046 0.000 2.713 164 F HA 0.348 4.875 4.527 -0.000 0.000 0.294 164 F C 0.355 176.173 175.800 0.031 0.000 1.152 164 F CA -0.737 57.285 58.000 0.037 0.000 1.385 164 F CB -0.762 38.264 39.000 0.042 0.000 0.981 164 F HN -0.078 nan 8.300 nan 0.000 0.514 165 D N 1.197 121.576 120.400 -0.036 0.000 2.947 165 D HA -0.201 4.439 4.640 -0.000 0.000 0.224 165 D C -0.815 175.482 176.300 -0.006 0.000 1.132 165 D CA 0.512 54.510 54.000 -0.003 0.000 0.801 165 D CB -1.175 39.651 40.800 0.043 0.000 1.097 165 D HN 0.431 nan 8.370 nan 0.000 0.431 166 L N 1.233 122.396 121.223 -0.100 0.000 2.280 166 L HA 0.525 4.865 4.340 -0.000 0.000 0.287 166 L C -0.626 176.256 176.870 0.021 0.000 1.023 166 L CA -0.822 53.999 54.840 -0.031 0.000 0.819 166 L CB 0.686 42.786 42.059 0.069 0.000 1.212 166 L HN 0.032 nan 8.230 nan 0.000 0.420 167 F N 8.071 127.981 119.950 -0.067 0.000 2.538 167 F HA 0.426 4.953 4.527 -0.000 0.000 0.371 167 F C -1.780 174.180 175.800 0.266 0.000 1.087 167 F CA -1.475 56.552 58.000 0.046 0.000 1.250 167 F CB 0.157 39.168 39.000 0.018 0.000 1.110 167 F HN 0.525 nan 8.300 nan 0.000 0.570 171 G N -0.733 107.960 108.800 -0.178 0.000 4.569 171 G HA2 0.466 4.426 3.960 -0.000 0.000 0.221 171 G HA3 0.466 4.426 3.960 -0.000 0.000 0.221 171 G C 0.699 175.333 174.900 -0.443 0.000 0.778 171 G CA 0.776 45.599 45.100 -0.462 0.000 1.115 171 G HN 0.938 nan 8.290 nan 0.000 0.774 172 A N 0.365 123.112 122.820 -0.122 0.000 1.896 172 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 172 A C 1.955 179.518 177.584 -0.036 0.000 1.206 172 A CA 2.418 54.431 52.037 -0.040 0.000 0.647 172 A CB -0.722 18.245 19.000 -0.055 0.000 0.828 172 A HN 1.008 nan 8.150 nan 0.000 0.455 173 Y N 1.371 121.588 120.300 -0.139 0.000 2.145 173 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 173 Y C 2.828 178.654 175.900 -0.123 0.000 1.145 173 Y CA 1.635 59.684 58.100 -0.085 0.000 1.148 173 Y CB -0.636 37.817 38.460 -0.012 0.000 0.981 173 Y HN 0.322 nan 8.280 nan 0.000 0.507 174 S N 0.173 115.707 115.700 -0.277 0.000 2.359 174 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 174 S C 1.768 176.155 174.600 -0.355 0.000 1.035 174 S CA 1.671 59.620 58.200 -0.417 0.000 1.018 174 S CB -0.731 62.151 63.200 -0.530 0.000 0.876 174 S HN 0.418 nan 8.310 nan 0.000 0.448 175 F N 1.445 121.274 119.950 -0.203 0.000 2.206 175 F HA 0.130 4.657 4.527 -0.000 0.000 0.298 175 F C 2.315 178.012 175.800 -0.171 0.000 1.090 175 F CA 0.364 58.245 58.000 -0.198 0.000 1.323 175 F CB -0.890 37.985 39.000 -0.207 0.000 1.028 175 F HN 0.145 nan 8.300 nan 0.000 0.492 176 M N -1.276 118.310 119.600 -0.024 0.000 2.175 176 M HA -0.211 4.269 4.480 -0.000 0.000 0.264 176 M C 2.143 178.384 176.300 -0.098 0.000 1.063 176 M CA 1.201 56.462 55.300 -0.064 0.000 1.119 176 M CB -0.903 31.662 32.600 -0.059 0.000 1.377 176 M HN 0.137 nan 8.290 nan 0.000 0.415 177 C N 0.699 119.874 119.300 -0.208 0.000 2.430 177 C HA -0.095 4.365 4.460 -0.000 0.000 0.288 177 C C 2.629 177.560 174.990 -0.098 0.000 1.448 177 C CA 0.627 59.517 59.018 -0.214 0.000 1.784 177 C CB -1.156 26.355 27.740 -0.382 0.000 1.776 177 C HN 0.528 nan 8.230 nan 0.000 0.547 178 Q N 0.138 119.911 119.800 -0.045 0.000 2.311 178 Q HA -0.016 4.324 4.340 -0.000 0.000 0.203 178 Q C 2.036 178.041 176.000 0.007 0.000 0.954 178 Q CA 1.015 56.824 55.803 0.011 0.000 0.885 178 Q CB -0.032 28.757 28.738 0.084 0.000 0.963 178 Q HN 0.719 nan 8.270 nan 0.000 0.471 179 R N -0.314 120.183 120.500 -0.004 0.000 2.257 179 R HA 0.292 4.632 4.340 -0.000 0.000 0.195 179 R C 1.268 177.565 176.300 -0.005 0.000 0.921 179 R CA 0.245 56.345 56.100 0.001 0.000 1.069 179 R CB 0.744 31.046 30.300 0.003 0.000 1.115 179 R HN 0.156 nan 8.270 nan 0.000 0.571 180 I N -2.433 118.128 120.570 -0.015 0.000 3.322 180 I HA 0.481 4.651 4.170 -0.000 0.000 0.313 180 I C -0.085 176.029 176.117 -0.006 0.000 1.129 180 I CA -1.386 59.911 61.300 -0.005 0.000 0.963 180 I CB 1.780 39.779 38.000 -0.002 0.000 1.273 180 I HN -0.130 nan 8.210 nan 0.000 0.473 181 S N 1.276 116.989 115.700 0.022 0.000 2.579 181 S HA 0.386 4.856 4.470 -0.000 0.000 0.275 181 S C 1.119 175.751 174.600 0.053 0.000 1.345 181 S CA -0.038 58.188 58.200 0.043 0.000 1.031 181 S CB 1.399 64.647 63.200 0.081 0.000 0.892 181 S HN 1.000 nan 8.310 nan 0.000 0.529 182 A N 1.089 123.949 122.820 0.066 0.000 1.933 182 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 182 A C 2.055 179.782 177.584 0.238 0.000 1.175 182 A CA 2.081 54.188 52.037 0.116 0.000 0.628 182 A CB -1.551 17.537 19.000 0.147 0.000 0.814 182 A HN 1.117 nan 8.150 nan 0.000 0.444 183 H N -0.871 118.267 119.070 0.112 0.000 2.321 183 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 183 H C 1.794 177.184 175.328 0.103 0.000 1.087 183 H CA 1.798 57.908 56.048 0.103 0.000 1.319 183 H CB -0.203 29.599 29.762 0.067 0.000 1.379 183 H HN 0.309 nan 8.280 nan 0.000 0.501 184 L N 0.430 121.730 121.223 0.129 0.000 2.083 184 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 184 L C 2.421 179.318 176.870 0.045 0.000 1.083 184 L CA 1.868 56.745 54.840 0.062 0.000 0.752 184 L CB -1.275 40.833 42.059 0.082 0.000 0.899 184 L HN 0.410 nan 8.230 nan 0.000 0.433 185 A N -0.938 121.936 122.820 0.089 0.000 1.883 185 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 185 A C 2.328 180.027 177.584 0.191 0.000 1.186 185 A CA 1.990 54.111 52.037 0.140 0.000 0.624 185 A CB -0.766 18.311 19.000 0.130 0.000 0.822 185 A HN 0.662 nan 8.150 nan 0.000 0.444 186 Q N -0.217 119.689 119.800 0.177 0.000 2.050 186 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 186 Q C 2.011 178.006 176.000 -0.010 0.000 0.980 186 Q CA 2.042 57.871 55.803 0.043 0.000 0.840 186 Q CB -0.159 28.552 28.738 -0.045 0.000 0.898 186 Q HN 0.695 nan 8.270 nan 0.000 0.424 187 K N 0.184 120.542 120.400 -0.070 0.000 2.032 187 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 187 K C 2.122 178.753 176.600 0.051 0.000 1.048 187 K CA 1.665 57.927 56.287 -0.041 0.000 0.927 187 K CB -0.211 32.246 32.500 -0.072 0.000 0.712 187 K HN 0.291 nan 8.250 nan 0.000 0.441 188 I N 0.902 121.523 120.570 0.086 0.000 2.208 188 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 188 I C 2.393 178.604 176.117 0.157 0.000 1.097 188 I CA 0.998 62.397 61.300 0.165 0.000 1.363 188 I CB -0.200 37.875 38.000 0.126 0.000 1.051 188 I HN 0.236 nan 8.210 nan 0.000 0.413 189 M N -0.247 119.418 119.600 0.107 0.000 2.279 189 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 189 M C 2.118 178.440 176.300 0.036 0.000 1.062 189 M CA 1.696 57.035 55.300 0.064 0.000 1.099 189 M CB -0.470 32.156 32.600 0.043 0.000 1.394 189 M HN 0.311 nan 8.290 nan 0.000 0.426 190 L N -1.716 119.533 121.223 0.043 0.000 2.537 190 L HA 0.003 4.343 4.340 -0.000 0.000 0.224 190 L C 2.163 179.049 176.870 0.025 0.000 1.065 190 L CA 0.066 54.923 54.840 0.030 0.000 0.860 190 L CB -0.161 41.911 42.059 0.022 0.000 1.086 190 L HN 0.106 nan 8.230 nan 0.000 0.482 191 E N 1.267 121.493 120.200 0.043 0.000 2.106 191 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 191 E C 1.490 178.096 176.600 0.011 0.000 0.984 191 E CA 1.227 57.648 56.400 0.035 0.000 0.806 191 E CB -0.118 29.620 29.700 0.064 0.000 0.750 191 E HN 0.330 nan 8.360 nan 0.000 0.458 192 G N 0.205 109.016 108.800 0.019 0.000 2.137 192 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.237 192 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.237 192 G C -0.281 174.590 174.900 -0.048 0.000 1.002 192 G CA 0.291 45.384 45.100 -0.012 0.000 0.702 192 G HN 0.399 nan 8.290 nan 0.000 0.515 193 N N -0.666 117.979 118.700 -0.091 0.000 2.515 193 N HA 0.651 5.391 4.740 -0.000 0.000 0.279 193 N C 0.237 175.503 175.510 -0.407 0.000 1.164 193 N CA -0.557 52.323 53.050 -0.283 0.000 0.982 193 N CB 0.978 39.199 38.487 -0.444 0.000 1.170 193 N HN 0.196 nan 8.380 nan 0.000 0.474 194 L N 2.224 123.196 121.223 -0.418 0.000 2.309 194 L HA 0.428 4.768 4.340 -0.000 0.000 0.282 194 L C -1.058 175.511 176.870 -0.503 0.000 1.036 194 L CA -0.662 53.973 54.840 -0.341 0.000 0.806 194 L CB 0.518 42.475 42.059 -0.169 0.000 1.220 194 L HN 0.481 nan 8.230 nan 0.000 0.429 195 Y N 0.149 120.374 120.300 -0.126 0.000 2.429 195 Y HA 0.347 4.897 4.550 -0.000 0.000 0.342 195 Y C 0.639 176.475 175.900 -0.108 0.000 1.004 195 Y CA -0.841 57.199 58.100 -0.101 0.000 1.075 195 Y CB 2.021 40.421 38.460 -0.099 0.000 1.214 195 Y HN 0.593 nan 8.280 nan 0.000 0.455 196 S N 0.739 116.485 115.700 0.077 0.000 2.614 196 S HA 0.442 4.912 4.470 -0.000 0.000 0.265 196 S C 1.224 175.840 174.600 0.026 0.000 1.303 196 S CA -0.265 57.951 58.200 0.027 0.000 1.000 196 S CB 1.386 64.598 63.200 0.021 0.000 0.935 196 S HN 0.911 nan 8.310 nan 0.000 0.551 197 A N 1.227 124.048 122.820 0.002 0.000 1.908 197 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 197 A C 2.020 179.610 177.584 0.011 0.000 1.181 197 A CA 1.977 54.013 52.037 -0.002 0.000 0.627 197 A CB -1.282 17.713 19.000 -0.007 0.000 0.818 197 A HN 0.909 nan 8.150 nan 0.000 0.445 198 E N -0.033 120.177 120.200 0.016 0.000 2.038 198 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 198 E C 2.245 178.862 176.600 0.027 0.000 1.000 198 E CA 1.753 58.164 56.400 0.019 0.000 0.803 198 E CB -0.354 29.358 29.700 0.019 0.000 0.750 198 E HN 0.759 nan 8.360 nan 0.000 0.448 199 Q N -0.021 119.805 119.800 0.044 0.000 2.061 199 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 199 Q C 2.317 178.331 176.000 0.025 0.000 0.984 199 Q CA 1.243 57.082 55.803 0.060 0.000 0.846 199 Q CB -0.246 28.573 28.738 0.134 0.000 0.902 199 Q HN 0.290 nan 8.270 nan 0.000 0.421 200 L N 0.089 121.321 121.223 0.015 0.000 2.083 200 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 200 L C 2.345 179.216 176.870 0.000 0.000 1.083 200 L CA 0.432 55.262 54.840 -0.016 0.000 0.752 200 L CB -0.405 41.654 42.059 -0.000 0.000 0.899 200 L HN 0.264 nan 8.230 nan 0.000 0.433 201 L N 0.326 121.555 121.223 0.010 0.000 2.017 201 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 201 L C 2.372 179.249 176.870 0.010 0.000 1.073 201 L CA 2.202 57.050 54.840 0.012 0.000 0.745 201 L CB -1.154 40.913 42.059 0.013 0.000 0.894 201 L HN 0.138 nan 8.230 nan 0.000 0.432 202 G N -1.077 107.729 108.800 0.011 0.000 2.470 202 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.220 202 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.220 202 G C 1.444 176.348 174.900 0.005 0.000 1.121 202 G CA 0.923 46.030 45.100 0.011 0.000 0.766 202 G HN 0.442 nan 8.290 nan 0.000 0.553 203 M N -0.337 119.258 119.600 -0.007 0.000 2.509 203 M HA 0.226 4.706 4.480 -0.000 0.000 0.250 203 M C 1.811 178.105 176.300 -0.011 0.000 1.132 203 M CA 0.728 56.015 55.300 -0.021 0.000 1.080 203 M CB 0.581 33.138 32.600 -0.072 0.000 1.408 203 M HN 0.326 nan 8.290 nan 0.000 0.484 204 G N 0.859 109.659 108.800 0.000 0.000 2.136 204 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.242 204 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.242 204 G C 0.557 175.465 174.900 0.013 0.000 0.989 204 G CA -0.046 45.059 45.100 0.009 0.000 0.682 204 G HN 0.447 nan 8.290 nan 0.000 0.522 205 L N -0.386 120.848 121.223 0.018 0.000 2.477 205 L HA 0.346 4.686 4.340 -0.000 0.000 0.220 205 L C 1.386 178.295 176.870 0.064 0.000 1.106 205 L CA 0.936 55.804 54.840 0.047 0.000 0.851 205 L CB 0.272 42.386 42.059 0.090 0.000 0.994 205 L HN 0.447 nan 8.230 nan 0.000 0.462 206 V N -5.776 114.165 119.914 0.044 0.000 3.001 206 V HA 0.453 4.573 4.120 -0.000 0.000 0.314 206 V C -0.182 175.926 176.094 0.024 0.000 1.099 206 V CA -0.794 61.526 62.300 0.034 0.000 0.989 206 V CB 2.242 34.082 31.823 0.028 0.000 1.040 206 V HN -0.089 nan 8.190 nan 0.000 0.434 207 D N 0.757 121.171 120.400 0.022 0.000 2.323 207 D HA 0.182 4.822 4.640 -0.000 0.000 0.218 207 D C 0.669 176.983 176.300 0.023 0.000 0.973 207 D CA 0.755 54.772 54.000 0.028 0.000 0.890 207 D CB 0.841 41.666 40.800 0.042 0.000 1.011 207 D HN 0.611 nan 8.370 nan 0.000 0.499 208 R N 0.434 120.943 120.500 0.015 0.000 2.626 208 R HA 0.439 4.779 4.340 -0.000 0.000 0.274 208 R C -1.963 174.341 176.300 0.007 0.000 1.031 208 R CA -0.422 55.685 56.100 0.012 0.000 0.898 208 R CB 2.271 32.579 30.300 0.013 0.000 1.222 208 R HN -0.253 nan 8.270 nan 0.000 0.455 209 V N 4.917 124.836 119.914 0.008 0.000 2.448 209 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 209 V C -0.150 175.948 176.094 0.007 0.000 1.025 209 V CA -0.604 61.699 62.300 0.005 0.000 0.859 209 V CB 1.582 33.409 31.823 0.006 0.000 0.988 209 V HN 0.587 nan 8.190 nan 0.000 0.431 210 V N 3.271 123.190 119.914 0.007 0.000 3.074 210 V HA 0.788 4.908 4.120 -0.000 0.000 0.314 210 V C -2.862 173.238 176.094 0.009 0.000 1.117 210 V CA -3.011 59.295 62.300 0.009 0.000 1.014 210 V CB 2.052 33.882 31.823 0.011 0.000 1.057 210 V HN 0.624 nan 8.190 nan 0.000 0.438 211 P HA 0.220 nan 4.420 nan 0.000 0.269 211 P C -0.486 176.820 177.300 0.010 0.000 1.217 211 P CA -0.092 63.013 63.100 0.008 0.000 0.783 211 P CB 0.243 31.946 31.700 0.006 0.000 0.898 212 R N 1.418 121.924 120.500 0.009 0.000 2.537 212 R HA 0.246 4.586 4.340 -0.000 0.000 0.281 212 R C 1.434 177.740 176.300 0.011 0.000 0.988 212 R CA 1.306 57.413 56.100 0.011 0.000 1.077 212 R CB -0.824 29.481 30.300 0.009 0.000 0.932 212 R HN 0.894 nan 8.270 nan 0.000 0.409 213 G N 1.739 110.548 108.800 0.015 0.000 2.179 213 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 213 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 213 G C 0.603 175.511 174.900 0.013 0.000 0.977 213 G CA -0.088 45.020 45.100 0.012 0.000 0.641 213 G HN 0.559 nan 8.290 nan 0.000 0.533 214 Q N -0.083 119.727 119.800 0.017 0.000 2.247 214 Q HA 0.264 4.604 4.340 -0.000 0.000 0.211 214 Q C 2.327 178.344 176.000 0.029 0.000 0.861 214 Q CA 0.832 56.646 55.803 0.017 0.000 0.949 214 Q CB 0.481 29.226 28.738 0.013 0.000 1.115 214 Q HN 0.544 nan 8.270 nan 0.000 0.507 215 G N 0.762 109.585 108.800 0.038 0.000 2.459 215 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 215 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 215 G C 1.482 176.431 174.900 0.082 0.000 1.183 215 G CA 0.998 46.131 45.100 0.055 0.000 0.776 215 G HN 0.251 nan 8.290 nan 0.000 0.552 216 V N 1.658 121.626 119.914 0.091 0.000 2.287 216 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 216 V C 3.359 179.517 176.094 0.107 0.000 1.053 216 V CA 2.120 64.495 62.300 0.126 0.000 1.027 216 V CB -0.958 30.890 31.823 0.040 0.000 0.646 216 V HN 0.498 nan 8.190 nan 0.000 0.447 217 A N -0.108 122.744 122.820 0.054 0.000 1.940 217 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 217 A C 2.405 180.010 177.584 0.035 0.000 1.176 217 A CA 2.195 54.254 52.037 0.036 0.000 0.631 217 A CB -0.729 18.281 19.000 0.017 0.000 0.814 217 A HN 0.594 nan 8.150 nan 0.000 0.446 218 A N -0.688 122.153 122.820 0.036 0.000 1.930 218 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 218 A C 2.216 179.808 177.584 0.013 0.000 1.175 218 A CA 1.636 53.685 52.037 0.021 0.000 0.627 218 A CB -0.824 18.188 19.000 0.020 0.000 0.815 218 A HN 0.369 nan 8.150 nan 0.000 0.443 219 V N 0.369 120.309 119.914 0.043 0.000 2.295 219 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 219 V C 2.548 178.628 176.094 -0.023 0.000 1.049 219 V CA 2.088 64.395 62.300 0.012 0.000 1.024 219 V CB -0.725 31.156 31.823 0.097 0.000 0.648 219 V HN 0.511 nan 8.190 nan 0.000 0.447 220 E N -0.083 120.152 120.200 0.059 0.000 2.118 220 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 220 E C 2.181 178.752 176.600 -0.048 0.000 0.992 220 E CA 1.703 58.118 56.400 0.024 0.000 0.804 220 E CB -0.271 29.466 29.700 0.063 0.000 0.741 220 E HN 0.749 nan 8.360 nan 0.000 0.458 221 Q N 0.669 120.449 119.800 -0.033 0.000 2.050 221 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 221 Q C 2.275 178.232 176.000 -0.072 0.000 0.980 221 Q CA 1.471 57.248 55.803 -0.042 0.000 0.840 221 Q CB 0.104 28.830 28.738 -0.020 0.000 0.898 221 Q HN 0.077 nan 8.270 nan 0.000 0.424 222 V N 1.082 120.942 119.914 -0.089 0.000 2.287 222 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 222 V C 2.301 178.263 176.094 -0.221 0.000 1.053 222 V CA 1.862 64.089 62.300 -0.121 0.000 1.027 222 V CB -0.493 31.252 31.823 -0.129 0.000 0.646 222 V HN 0.414 nan 8.190 nan 0.000 0.447 223 I N 0.452 120.823 120.570 -0.332 0.000 2.142 223 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 223 I C 2.824 178.718 176.117 -0.372 0.000 1.078 223 I CA 2.124 63.074 61.300 -0.583 0.000 1.343 223 I CB -0.623 37.005 38.000 -0.620 0.000 1.046 223 I HN 0.391 nan 8.210 nan 0.000 0.405 224 R N 1.519 121.891 120.500 -0.213 0.000 2.091 224 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 224 R C 1.765 178.011 176.300 -0.089 0.000 1.136 224 R CA 1.836 57.860 56.100 -0.127 0.000 0.959 224 R CB -0.722 29.532 30.300 -0.076 0.000 0.856 224 R HN 0.443 nan 8.270 nan 0.000 0.437 225 E N 1.261 121.415 120.200 -0.077 0.000 2.112 225 E HA -0.102 4.247 4.350 -0.000 0.000 0.190 225 E C 2.221 178.811 176.600 -0.017 0.000 0.979 225 E CA 1.384 57.764 56.400 -0.034 0.000 0.814 225 E CB 0.062 29.751 29.700 -0.018 0.000 0.762 225 E HN 0.591 nan 8.360 nan 0.000 0.460 226 S N 1.452 117.129 115.700 -0.040 0.000 2.402 226 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 226 S C 1.730 176.356 174.600 0.044 0.000 1.021 226 S CA 0.779 58.993 58.200 0.023 0.000 0.974 226 S CB -0.187 63.042 63.200 0.049 0.000 0.800 226 S HN 0.097 nan 8.310 nan 0.000 0.484 227 K N 1.016 121.413 120.400 -0.005 0.000 2.515 227 K HA 0.062 4.382 4.320 -0.000 0.000 0.196 227 K C 2.102 178.725 176.600 0.039 0.000 1.038 227 K CA 0.485 56.789 56.287 0.028 0.000 0.967 227 K CB -0.124 32.357 32.500 -0.032 0.000 0.780 227 K HN 0.441 nan 8.250 nan 0.000 0.483 228 R N 1.366 121.888 120.500 0.037 0.000 2.313 228 R HA -0.037 4.303 4.340 -0.000 0.000 0.199 228 R C 0.254 176.598 176.300 0.073 0.000 0.958 228 R CA 1.138 57.265 56.100 0.046 0.000 1.047 228 R CB 0.347 30.667 30.300 0.032 0.000 0.955 228 R HN 0.030 nan 8.270 nan 0.000 0.481 229 T N -2.774 111.838 114.554 0.096 0.000 3.866 229 T HA 0.314 4.664 4.350 -0.000 0.000 0.241 229 T C -2.111 172.693 174.700 0.172 0.000 1.017 229 T CA -1.307 60.871 62.100 0.131 0.000 1.300 229 T CB 1.243 70.188 68.868 0.129 0.000 0.968 229 T HN -0.051 nan 8.240 nan 0.000 0.595 230 P HA -0.152 nan 4.420 nan 0.000 0.214 230 P C 1.347 178.725 177.300 0.130 0.000 1.162 230 P CA 1.334 64.507 63.100 0.121 0.000 0.879 230 P CB -0.076 31.656 31.700 0.053 0.000 0.786 231 H N -0.069 119.056 119.070 0.091 0.000 2.353 231 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 231 H C 2.084 177.449 175.328 0.061 0.000 1.090 231 H CA 1.561 57.648 56.048 0.065 0.000 1.327 231 H CB -0.500 29.285 29.762 0.039 0.000 1.383 231 H HN 0.124 nan 8.280 nan 0.000 0.508 232 A N 1.878 124.820 122.820 0.203 0.000 1.902 232 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 232 A C 2.310 179.956 177.584 0.104 0.000 1.181 232 A CA 1.239 53.351 52.037 0.124 0.000 0.623 232 A CB -1.147 17.924 19.000 0.118 0.000 0.818 232 A HN 0.667 nan 8.150 nan 0.000 0.443 233 W N 0.822 122.106 121.300 -0.027 0.000 2.355 233 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 233 W C 2.254 178.703 176.519 -0.115 0.000 1.206 233 W CA 2.149 59.442 57.345 -0.086 0.000 1.284 233 W CB -0.477 28.929 29.460 -0.090 0.000 1.145 233 W HN 0.418 nan 8.180 nan 0.000 0.502 234 A N 1.256 124.062 122.820 -0.023 0.000 1.908 234 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 234 A C 2.208 179.669 177.584 -0.206 0.000 1.181 234 A CA 3.020 54.972 52.037 -0.141 0.000 0.627 234 A CB -1.397 17.581 19.000 -0.038 0.000 0.818 234 A HN 0.384 nan 8.150 nan 0.000 0.445 235 A N -1.061 121.685 122.820 -0.124 0.000 1.902 235 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 235 A C 2.200 179.670 177.584 -0.191 0.000 1.181 235 A CA 2.293 54.261 52.037 -0.114 0.000 0.623 235 A CB -0.521 18.451 19.000 -0.047 0.000 0.818 235 A HN 0.595 nan 8.150 nan 0.000 0.443 236 M N -0.490 118.953 119.600 -0.262 0.000 2.108 236 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 236 M C 1.974 178.014 176.300 -0.432 0.000 1.066 236 M CA 1.820 56.920 55.300 -0.333 0.000 1.107 236 M CB -0.407 31.954 32.600 -0.399 0.000 1.356 236 M HN 0.389 nan 8.290 nan 0.000 0.406 237 Q N 0.040 119.481 119.800 -0.600 0.000 2.124 237 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 237 Q C 2.109 177.923 176.000 -0.310 0.000 0.977 237 Q CA 1.780 57.250 55.803 -0.554 0.000 0.850 237 Q CB -0.714 27.640 28.738 -0.641 0.000 0.901 237 Q HN 0.708 nan 8.270 nan 0.000 0.429 238 Q N -0.077 119.579 119.800 -0.240 0.000 2.084 238 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 238 Q C 2.252 178.174 176.000 -0.130 0.000 0.978 238 Q CA 1.413 57.125 55.803 -0.151 0.000 0.844 238 Q CB -0.026 28.644 28.738 -0.113 0.000 0.898 238 Q HN 0.180 nan 8.270 nan 0.000 0.426 239 V N 0.990 120.817 119.914 -0.146 0.000 2.307 239 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 239 V C 2.173 178.199 176.094 -0.114 0.000 1.045 239 V CA 1.784 64.015 62.300 -0.115 0.000 1.024 239 V CB -0.546 31.209 31.823 -0.114 0.000 0.651 239 V HN 0.299 nan 8.190 nan 0.000 0.449 240 R N 0.092 120.497 120.500 -0.159 0.000 2.103 240 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 240 R C 2.293 178.537 176.300 -0.093 0.000 1.142 240 R CA 1.937 57.953 56.100 -0.139 0.000 0.960 240 R CB -0.410 29.763 30.300 -0.212 0.000 0.858 240 R HN 0.625 nan 8.270 nan 0.000 0.439 241 E N 0.681 120.819 120.200 -0.103 0.000 2.118 241 E HA -0.209 4.140 4.350 -0.000 0.000 0.195 241 E C 1.729 178.310 176.600 -0.033 0.000 0.992 241 E CA 1.650 58.014 56.400 -0.060 0.000 0.804 241 E CB -0.097 29.563 29.700 -0.067 0.000 0.741 241 E HN 0.473 nan 8.360 nan 0.000 0.458 242 M N -1.217 118.357 119.600 -0.043 0.000 2.453 242 M HA 0.216 4.696 4.480 -0.000 0.000 0.239 242 M C 1.047 177.332 176.300 -0.024 0.000 1.151 242 M CA 0.395 55.678 55.300 -0.029 0.000 0.989 242 M CB 0.557 33.137 32.600 -0.033 0.000 1.548 242 M HN -0.059 nan 8.290 nan 0.000 0.479 243 T N -3.676 110.863 114.554 -0.025 0.000 3.464 243 T HA 0.156 4.506 4.350 -0.000 0.000 0.222 243 T C 1.499 176.195 174.700 -0.007 0.000 0.982 243 T CA 0.739 62.827 62.100 -0.020 0.000 1.132 243 T CB -0.293 68.556 68.868 -0.031 0.000 1.226 243 T HN 0.274 nan 8.240 nan 0.000 0.346 244 T N 0.198 114.749 114.554 -0.005 0.000 3.010 244 T HA 0.660 5.009 4.350 -0.000 0.000 0.257 244 T C 0.899 175.638 174.700 0.065 0.000 1.020 244 T CA 0.234 62.344 62.100 0.016 0.000 0.938 244 T CB -0.182 68.689 68.868 0.006 0.000 1.049 244 T HN 0.729 nan 8.240 nan 0.000 0.522 245 A N 1.800 124.661 122.820 0.068 0.000 2.498 245 A HA 0.512 4.832 4.320 -0.000 0.000 0.239 245 A C 0.418 178.140 177.584 0.230 0.000 1.068 245 A CA -0.336 51.804 52.037 0.171 0.000 0.766 245 A CB -0.038 19.002 19.000 0.067 0.000 1.003 245 A HN 0.380 nan 8.150 nan 0.000 0.497 246 V N 5.549 125.695 119.914 0.387 0.000 2.439 246 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 246 V C -1.977 174.271 176.094 0.257 0.000 1.040 246 V CA -0.880 61.511 62.300 0.151 0.000 1.002 246 V CB 0.559 32.300 31.823 -0.136 0.000 1.000 246 V HN 0.768 nan 8.190 nan 0.000 0.477 247 P HA 0.122 nan 4.420 nan 0.000 0.276 247 P C 0.614 177.898 177.300 -0.026 0.000 1.230 247 P CA -0.450 62.713 63.100 0.105 0.000 0.776 247 P CB 0.892 32.609 31.700 0.028 0.000 0.888 248 L N 3.765 124.831 121.223 -0.261 0.000 2.079 248 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 248 L C 2.053 178.771 176.870 -0.254 0.000 1.081 248 L CA 1.894 56.379 54.840 -0.593 0.000 0.752 248 L CB -1.046 40.563 42.059 -0.749 0.000 0.896 248 L HN 0.481 nan 8.230 nan 0.000 0.433 249 E N -0.495 119.615 120.200 -0.149 0.000 2.085 249 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 249 E C 2.070 178.625 176.600 -0.074 0.000 0.994 249 E CA 1.742 58.087 56.400 -0.091 0.000 0.801 249 E CB -0.131 29.535 29.700 -0.057 0.000 0.743 249 E HN 0.726 nan 8.360 nan 0.000 0.453 250 E N -0.220 119.940 120.200 -0.067 0.000 2.051 250 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 250 E C 2.264 178.826 176.600 -0.062 0.000 0.991 250 E CA 1.409 57.779 56.400 -0.051 0.000 0.799 250 E CB -0.018 29.656 29.700 -0.043 0.000 0.748 250 E HN 0.337 nan 8.360 nan 0.000 0.449 251 M N -0.353 119.189 119.600 -0.097 0.000 2.159 251 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 251 M C 2.250 178.504 176.300 -0.077 0.000 1.063 251 M CA 1.028 56.265 55.300 -0.105 0.000 1.110 251 M CB -0.157 32.364 32.600 -0.133 0.000 1.374 251 M HN 0.204 nan 8.290 nan 0.000 0.411 252 M N -0.206 119.344 119.600 -0.084 0.000 2.175 252 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 252 M C 2.090 178.374 176.300 -0.026 0.000 1.063 252 M CA 1.703 56.967 55.300 -0.060 0.000 1.119 252 M CB -1.064 31.494 32.600 -0.070 0.000 1.377 252 M HN 0.255 nan 8.290 nan 0.000 0.415 253 R N -0.108 120.377 120.500 -0.025 0.000 2.115 253 R HA -0.022 4.317 4.340 -0.000 0.000 0.230 253 R C 2.123 178.428 176.300 0.009 0.000 1.111 253 R CA 1.042 57.136 56.100 -0.009 0.000 0.976 253 R CB -0.326 29.965 30.300 -0.015 0.000 0.870 253 R HN 0.359 nan 8.270 nan 0.000 0.445 254 I N 0.662 121.241 120.570 0.015 0.000 2.493 254 I HA -0.218 3.951 4.170 -0.000 0.000 0.254 254 I C 2.492 178.679 176.117 0.117 0.000 1.160 254 I CA 1.415 62.751 61.300 0.059 0.000 1.445 254 I CB -0.531 37.513 38.000 0.073 0.000 1.086 254 I HN 0.315 nan 8.210 nan 0.000 0.433 255 T N -1.693 112.908 114.554 0.079 0.000 2.833 255 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 255 T C 1.702 176.519 174.700 0.196 0.000 1.054 255 T CA 0.959 63.135 62.100 0.125 0.000 1.135 255 T CB -0.240 68.648 68.868 0.033 0.000 0.869 255 T HN 0.256 nan 8.240 nan 0.000 0.466 256 E N 1.342 121.606 120.200 0.107 0.000 2.051 256 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 256 E C 2.300 178.942 176.600 0.070 0.000 0.991 256 E CA 1.151 57.599 56.400 0.080 0.000 0.799 256 E CB -0.399 29.321 29.700 0.033 0.000 0.748 256 E HN 0.615 nan 8.360 nan 0.000 0.449 257 I N -0.294 120.305 120.570 0.049 0.000 2.226 257 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 257 I C 2.436 178.561 176.117 0.013 0.000 1.100 257 I CA 1.112 62.398 61.300 -0.025 0.000 1.374 257 I CB -0.332 37.605 38.000 -0.105 0.000 1.057 257 I HN 0.185 nan 8.210 nan 0.000 0.413 258 W N 0.981 122.267 121.300 -0.023 0.000 2.354 258 W HA -0.220 4.440 4.660 -0.000 0.000 0.315 258 W C 2.548 179.070 176.519 0.005 0.000 1.206 258 W CA 1.723 59.105 57.345 0.061 0.000 1.290 258 W CB -0.450 29.092 29.460 0.136 0.000 1.152 258 W HN -0.095 nan 8.180 nan 0.000 0.489 259 V N 1.265 121.309 119.914 0.216 0.000 2.343 259 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 259 V C 1.855 177.852 176.094 -0.163 0.000 1.051 259 V CA 2.777 65.067 62.300 -0.017 0.000 1.036 259 V CB -0.740 31.203 31.823 0.200 0.000 0.654 259 V HN 0.079 nan 8.190 nan 0.000 0.451 260 D N -0.445 119.901 120.400 -0.090 0.000 2.144 260 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 260 D C 2.227 178.432 176.300 -0.159 0.000 0.984 260 D CA 1.918 55.857 54.000 -0.103 0.000 0.834 260 D CB -0.353 40.404 40.800 -0.072 0.000 0.955 260 D HN 0.476 nan 8.370 nan 0.000 0.465 261 T N 0.269 114.691 114.554 -0.220 0.000 2.851 261 T HA 0.002 4.352 4.350 -0.000 0.000 0.262 261 T C 2.017 176.540 174.700 -0.296 0.000 1.043 261 T CA 1.153 63.112 62.100 -0.235 0.000 1.140 261 T CB -0.180 68.546 68.868 -0.237 0.000 0.872 261 T HN 0.165 nan 8.240 nan 0.000 0.446 262 A N 2.045 124.558 122.820 -0.511 0.000 1.908 262 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 262 A C 2.190 179.589 177.584 -0.309 0.000 1.181 262 A CA 1.319 53.015 52.037 -0.569 0.000 0.627 262 A CB -0.574 17.764 19.000 -1.102 0.000 0.818 262 A HN 0.319 nan 8.150 nan 0.000 0.445 263 M N -0.427 119.027 119.600 -0.243 0.000 2.549 263 M HA -0.047 4.433 4.480 -0.000 0.000 0.260 263 M C 1.172 177.414 176.300 -0.096 0.000 1.076 263 M CA 0.928 56.147 55.300 -0.134 0.000 1.090 263 M CB -0.803 31.739 32.600 -0.095 0.000 1.418 263 M HN 0.390 nan 8.290 nan 0.000 0.486 264 Q N 0.026 119.761 119.800 -0.108 0.000 2.282 264 Q HA 0.307 4.647 4.340 -0.000 0.000 0.206 264 Q C 0.364 176.332 176.000 -0.054 0.000 0.878 264 Q CA -0.034 55.725 55.803 -0.073 0.000 0.944 264 Q CB 0.303 28.997 28.738 -0.074 0.000 1.100 264 Q HN 0.470 nan 8.270 nan 0.000 0.509 265 L N 1.250 122.438 121.223 -0.057 0.000 2.540 265 L HA 0.037 4.377 4.340 -0.000 0.000 0.276 265 L C 1.084 177.950 176.870 -0.006 0.000 1.212 265 L CA 0.007 54.836 54.840 -0.018 0.000 0.893 265 L CB 0.280 42.337 42.059 -0.004 0.000 1.138 265 L HN 0.086 nan 8.230 nan 0.000 0.491 266 G N 2.110 110.914 108.800 0.008 0.000 2.588 266 G HA2 0.142 4.102 3.960 -0.000 0.000 0.281 266 G HA3 0.142 4.102 3.960 -0.000 0.000 0.281 266 G C 0.556 175.459 174.900 0.006 0.000 1.236 266 G CA -0.412 44.691 45.100 0.005 0.000 0.969 266 G HN 0.806 nan 8.290 nan 0.000 0.504 267 E N -0.507 119.694 120.200 0.002 0.000 2.085 267 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 267 E C 2.240 178.839 176.600 -0.003 0.000 0.994 267 E CA 1.279 57.678 56.400 -0.002 0.000 0.801 267 E CB 0.008 29.706 29.700 -0.003 0.000 0.743 267 E HN 0.579 nan 8.360 nan 0.000 0.453 268 K N 0.755 121.158 120.400 0.006 0.000 2.009 268 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 268 K C 2.312 178.917 176.600 0.009 0.000 1.049 268 K CA 1.777 58.070 56.287 0.010 0.000 0.929 268 K CB -0.031 32.483 32.500 0.023 0.000 0.714 268 K HN -0.065 nan 8.250 nan 0.000 0.440 269 S N 1.316 117.035 115.700 0.032 0.000 2.356 269 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 269 S C 1.925 176.486 174.600 -0.064 0.000 1.032 269 S CA 1.409 59.638 58.200 0.049 0.000 1.005 269 S CB -0.305 62.976 63.200 0.136 0.000 0.867 269 S HN 0.265 nan 8.310 nan 0.000 0.449 270 L N 1.117 122.318 121.223 -0.037 0.000 2.042 270 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 270 L C 2.733 179.552 176.870 -0.085 0.000 1.076 270 L CA 1.553 56.359 54.840 -0.057 0.000 0.749 270 L CB -0.490 41.555 42.059 -0.022 0.000 0.893 270 L HN 0.299 nan 8.230 nan 0.000 0.432 271 R N -0.239 120.223 120.500 -0.063 0.000 2.075 271 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 271 R C 2.169 178.415 176.300 -0.091 0.000 1.126 271 R CA 1.911 57.975 56.100 -0.061 0.000 0.963 271 R CB -0.351 29.928 30.300 -0.035 0.000 0.858 271 R HN 0.188 nan 8.270 nan 0.000 0.435 272 T N 1.228 115.713 114.554 -0.115 0.000 2.759 272 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 272 T C 1.780 176.315 174.700 -0.274 0.000 1.042 272 T CA 1.942 63.951 62.100 -0.152 0.000 1.140 272 T CB -0.109 68.685 68.868 -0.122 0.000 0.864 272 T HN 0.283 nan 8.240 nan 0.000 0.455 273 M N 0.816 120.176 119.600 -0.401 0.000 2.132 273 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 273 M C 2.088 178.273 176.300 -0.192 0.000 1.065 273 M CA 1.244 56.292 55.300 -0.418 0.000 1.122 273 M CB -0.392 31.970 32.600 -0.397 0.000 1.365 273 M HN 0.048 nan 8.290 nan 0.000 0.411 274 D N 0.558 120.878 120.400 -0.133 0.000 2.106 274 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 274 D C 2.096 178.354 176.300 -0.070 0.000 0.997 274 D CA 1.431 55.383 54.000 -0.080 0.000 0.834 274 D CB -0.317 40.448 40.800 -0.059 0.000 0.956 274 D HN 0.360 nan 8.370 nan 0.000 0.448 275 R N -0.164 120.293 120.500 -0.072 0.000 2.092 275 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 275 R C 2.285 178.558 176.300 -0.046 0.000 1.119 275 R CA 0.294 56.364 56.100 -0.050 0.000 0.970 275 R CB -0.355 29.920 30.300 -0.041 0.000 0.864 275 R HN 0.132 nan 8.270 nan 0.000 0.440 276 L N 0.854 122.039 121.223 -0.065 0.000 2.017 276 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 276 L C 2.066 178.919 176.870 -0.029 0.000 1.073 276 L CA 1.572 56.389 54.840 -0.039 0.000 0.745 276 L CB -0.380 41.650 42.059 -0.048 0.000 0.894 276 L HN -0.103 nan 8.230 nan 0.000 0.432 277 V N 0.095 119.982 119.914 -0.044 0.000 2.287 277 V HA -0.327 3.792 4.120 -0.000 0.000 0.248 277 V C 2.727 178.802 176.094 -0.031 0.000 1.053 277 V CA 2.269 64.547 62.300 -0.038 0.000 1.027 277 V CB -0.708 31.086 31.823 -0.049 0.000 0.646 277 V HN 0.475 nan 8.190 nan 0.000 0.447 278 R N 0.119 120.600 120.500 -0.032 0.000 2.081 278 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 278 R C 2.452 178.740 176.300 -0.021 0.000 1.131 278 R CA 1.439 57.524 56.100 -0.026 0.000 0.960 278 R CB -0.642 29.643 30.300 -0.025 0.000 0.856 278 R HN 0.538 nan 8.270 nan 0.000 0.436 279 A N 1.315 124.124 122.820 -0.019 0.000 1.902 279 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 279 A C 2.056 179.632 177.584 -0.013 0.000 1.181 279 A CA 1.294 53.323 52.037 -0.013 0.000 0.623 279 A CB -0.355 18.640 19.000 -0.008 0.000 0.818 279 A HN 0.333 nan 8.150 nan 0.000 0.443 280 Q N -0.006 119.786 119.800 -0.014 0.000 2.172 280 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 280 Q C 0.928 176.912 176.000 -0.027 0.000 0.964 280 Q CA 0.686 56.479 55.803 -0.017 0.000 0.855 280 Q CB -0.057 28.674 28.738 -0.012 0.000 0.918 280 Q HN 0.581 nan 8.270 nan 0.000 0.444 281 S N 0.000 115.684 115.700 -0.027 0.000 2.498 281 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 281 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 281 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517