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 1aod_1_A DATA FIRST_RESID 21 DATA SEQUENCE VTTKQWMSAL PDTTNLAALS IPGTHDTMSY NGDITWTLTK PLAQTQTMSL DATA SEQUENCE YQQLEAGIRY IDIRAKDNLN IYHGPIFLNA SLSGVLETIT QFLKKNPKET DATA SEQUENCE IIMRLKDEQN SNDSFDYRIQ PLINIYKDYF YTTPRTDTSN KIPTLKDVRG DATA SEQUENCE KILLLSENHT KKPLVINSRK FGMQFGAPNQ VIQDDYNGPS VKTKFKEIVQ DATA SEQUENCE TAYQASKADN KLFLNHISAT SLTFTPRQYA AALNNKVEQF VLNLTSEKVR DATA SEQUENCE GLGILIMDFP EKQTIKNIIK NNKF 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.059 176.094 -0.058 0.000 1.182 21 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 21 V CB 0.000 31.684 31.823 -0.231 0.000 1.184 22 T N -1.726 112.833 114.554 0.008 0.000 2.897 22 T HA 0.325 4.676 4.350 0.001 0.000 0.294 22 T C 1.300 176.081 174.700 0.135 0.000 1.004 22 T CA 0.352 62.483 62.100 0.052 0.000 1.106 22 T CB 1.286 70.189 68.868 0.057 0.000 0.949 22 T HN 1.262 nan 8.240 nan 0.000 0.520 23 T N -0.562 114.072 114.554 0.132 0.000 3.007 23 T HA -0.061 4.290 4.350 0.001 0.000 0.270 23 T C 1.603 176.517 174.700 0.356 0.000 1.107 23 T CA 0.721 62.952 62.100 0.218 0.000 1.118 23 T CB -0.282 68.649 68.868 0.104 0.000 0.889 23 T HN 0.711 nan 8.240 nan 0.000 0.506 24 K N 0.937 121.487 120.400 0.251 0.000 2.217 24 K HA 0.032 4.353 4.320 0.001 0.000 0.202 24 K C 1.330 178.071 176.600 0.236 0.000 1.051 24 K CA 0.895 57.347 56.287 0.276 0.000 0.952 24 K CB 0.150 32.753 32.500 0.173 0.000 0.736 24 K HN 0.432 nan 8.250 nan 0.000 0.453 25 Q N -0.277 119.630 119.800 0.179 0.000 2.227 25 Q HA 0.041 4.382 4.340 0.001 0.000 0.332 25 Q C 0.306 176.377 176.000 0.119 0.000 0.878 25 Q CA -0.470 55.378 55.803 0.075 0.000 1.120 25 Q CB 0.481 29.225 28.738 0.011 0.000 1.315 25 Q HN 0.425 nan 8.270 nan 0.000 0.414 26 W N -0.121 121.240 121.300 0.101 0.000 2.374 26 W HA -0.106 4.554 4.660 0.001 0.000 0.288 26 W C 0.850 177.513 176.519 0.241 0.000 1.218 26 W CA 0.618 58.049 57.345 0.143 0.000 1.245 26 W CB -0.557 28.995 29.460 0.154 0.000 1.126 26 W HN 0.201 nan 8.180 nan 0.000 0.545 27 M N 1.961 121.288 119.600 -0.456 0.000 2.319 27 M HA -0.140 4.341 4.480 0.001 0.000 0.265 27 M C 2.500 178.730 176.300 -0.117 0.000 1.068 27 M CA 2.039 57.078 55.300 -0.435 0.000 1.118 27 M CB -0.600 31.575 32.600 -0.709 0.000 1.395 27 M HN 0.052 nan 8.290 nan 0.000 0.435 28 S N 0.912 116.573 115.700 -0.066 0.000 2.419 28 S HA -0.059 4.412 4.470 0.001 0.000 0.233 28 S C 1.946 176.580 174.600 0.056 0.000 1.016 28 S CA 1.020 59.210 58.200 -0.017 0.000 0.974 28 S CB -0.512 62.674 63.200 -0.023 0.000 0.786 28 S HN 0.469 nan 8.310 nan 0.000 0.492 29 A N 0.778 123.689 122.820 0.153 0.000 2.208 29 A HA 0.457 4.778 4.320 0.001 0.000 0.209 29 A C 0.885 178.645 177.584 0.292 0.000 1.161 29 A CA -0.056 52.127 52.037 0.242 0.000 0.782 29 A CB -0.391 18.788 19.000 0.298 0.000 0.816 29 A HN 0.540 nan 8.150 nan 0.000 0.477 30 L N 1.268 122.601 121.223 0.183 0.000 2.399 30 L HA 0.294 4.634 4.340 0.001 0.000 0.266 30 L C -2.018 174.857 176.870 0.007 0.000 1.114 30 L CA -2.181 52.678 54.840 0.032 0.000 0.804 30 L CB 0.802 42.834 42.059 -0.046 0.000 1.146 30 L HN 0.087 nan 8.230 nan 0.000 0.451 31 P HA 0.033 nan 4.420 nan 0.000 0.271 31 P C -0.425 176.861 177.300 -0.024 0.000 1.220 31 P CA -0.121 62.971 63.100 -0.014 0.000 0.768 31 P CB 0.925 32.613 31.700 -0.019 0.000 0.848 32 D N 1.660 122.050 120.400 -0.017 0.000 2.239 32 D HA -0.160 4.480 4.640 0.001 0.000 0.202 32 D C 1.644 177.929 176.300 -0.024 0.000 0.993 32 D CA 1.991 55.978 54.000 -0.022 0.000 0.874 32 D CB -0.057 40.735 40.800 -0.014 0.000 0.922 32 D HN 0.478 nan 8.370 nan 0.000 0.464 33 T N -3.509 111.032 114.554 -0.021 0.000 3.100 33 T HA 0.040 4.391 4.350 0.001 0.000 0.253 33 T C 0.881 175.565 174.700 -0.027 0.000 1.118 33 T CA -0.095 61.993 62.100 -0.021 0.000 1.058 33 T CB -0.113 68.746 68.868 -0.015 0.000 0.953 33 T HN -0.148 nan 8.240 nan 0.000 0.515 34 T N 3.966 118.500 114.554 -0.035 0.000 2.916 34 T HA 0.116 4.467 4.350 0.001 0.000 0.303 34 T C 0.160 174.837 174.700 -0.039 0.000 1.025 34 T CA -0.412 61.664 62.100 -0.039 0.000 1.142 34 T CB 0.439 69.276 68.868 -0.051 0.000 0.947 34 T HN 0.358 nan 8.240 nan 0.000 0.544 35 N N 1.781 120.462 118.700 -0.032 0.000 2.524 35 N HA 0.086 4.827 4.740 0.001 0.000 0.283 35 N C 0.996 176.489 175.510 -0.028 0.000 1.142 35 N CA -0.613 52.419 53.050 -0.031 0.000 0.984 35 N CB 1.017 39.492 38.487 -0.021 0.000 1.155 35 N HN 0.374 nan 8.380 nan 0.000 0.467 36 L N 4.195 125.395 121.223 -0.038 0.000 2.127 36 L HA -0.118 4.222 4.340 0.001 0.000 0.211 36 L C 2.199 179.076 176.870 0.011 0.000 1.089 36 L CA 1.756 56.581 54.840 -0.024 0.000 0.757 36 L CB -0.735 41.294 42.059 -0.049 0.000 0.899 36 L HN 0.783 nan 8.230 nan 0.000 0.434 37 A N -1.432 121.396 122.820 0.013 0.000 2.168 37 A HA 0.173 4.493 4.320 0.001 0.000 0.215 37 A C 2.112 179.717 177.584 0.036 0.000 1.152 37 A CA 1.005 53.068 52.037 0.044 0.000 0.716 37 A CB -0.665 18.364 19.000 0.049 0.000 0.794 37 A HN 0.406 nan 8.150 nan 0.000 0.465 38 A N -0.775 122.051 122.820 0.010 0.000 2.307 38 A HA 0.556 4.877 4.320 0.001 0.000 0.218 38 A C 0.551 178.131 177.584 -0.007 0.000 1.228 38 A CA -0.140 51.892 52.037 -0.008 0.000 0.857 38 A CB -0.227 18.760 19.000 -0.021 0.000 0.897 38 A HN 0.398 nan 8.150 nan 0.000 0.495 39 L N -0.726 120.510 121.223 0.023 0.000 2.334 39 L HA 0.453 4.794 4.340 0.001 0.000 0.270 39 L C -0.044 176.864 176.870 0.064 0.000 1.018 39 L CA -0.650 54.223 54.840 0.054 0.000 0.811 39 L CB 1.975 44.103 42.059 0.116 0.000 1.271 39 L HN -0.053 nan 8.230 nan 0.000 0.443 40 S N 2.050 117.791 115.700 0.068 0.000 2.420 40 S HA 0.607 5.077 4.470 0.001 0.000 0.313 40 S C -0.407 174.249 174.600 0.094 0.000 1.079 40 S CA -0.368 57.855 58.200 0.038 0.000 1.104 40 S CB 0.257 63.446 63.200 -0.017 0.000 0.969 40 S HN 0.278 nan 8.310 nan 0.000 0.471 41 I N 5.902 126.544 120.570 0.121 0.000 2.406 41 I HA 0.387 4.557 4.170 0.001 0.000 0.290 41 I C -2.322 173.871 176.117 0.126 0.000 0.999 41 I CA -2.586 58.841 61.300 0.212 0.000 1.124 41 I CB 2.339 40.504 38.000 0.276 0.000 1.289 41 I HN 0.321 nan 8.210 nan 0.000 0.441 42 P HA 0.306 nan 4.420 nan 0.000 0.285 42 P C -0.454 176.946 177.300 0.166 0.000 1.259 42 P CA -0.027 63.123 63.100 0.084 0.000 0.794 42 P CB 1.715 33.424 31.700 0.015 0.000 0.940 43 G N 1.456 110.351 108.800 0.158 0.000 2.694 43 G HA2 0.686 4.646 3.960 0.001 0.000 0.290 43 G HA3 0.686 4.646 3.960 0.001 0.000 0.290 43 G C -1.117 173.933 174.900 0.249 0.000 1.386 43 G CA -0.665 44.609 45.100 0.290 0.000 0.872 43 G HN 0.553 nan 8.290 nan 0.000 0.475 44 T N -2.048 112.673 114.554 0.279 0.000 2.856 44 T HA 0.535 4.886 4.350 0.001 0.000 0.283 44 T C -0.461 174.398 174.700 0.265 0.000 1.008 44 T CA -0.741 61.478 62.100 0.198 0.000 0.997 44 T CB 1.719 70.637 68.868 0.084 0.000 0.992 44 T HN 0.683 nan 8.240 nan 0.000 0.454 45 H N 2.433 121.597 119.070 0.158 0.000 2.527 45 H HA 0.205 4.761 4.556 0.001 0.000 0.321 45 H C -0.169 175.216 175.328 0.095 0.000 1.087 45 H CA 0.190 56.349 56.048 0.186 0.000 1.337 45 H CB 0.647 30.542 29.762 0.223 0.000 1.440 45 H HN 0.885 nan 8.280 nan 0.000 0.490 46 D N 4.012 124.156 120.400 -0.427 0.000 2.697 46 D HA -0.162 4.479 4.640 0.001 0.000 0.238 46 D C 0.913 177.127 176.300 -0.144 0.000 1.152 46 D CA 1.175 54.957 54.000 -0.363 0.000 0.666 46 D CB -0.992 39.499 40.800 -0.516 0.000 1.037 46 D HN 0.823 nan 8.370 nan 0.000 0.423 47 T N -0.301 114.203 114.554 -0.083 0.000 2.684 47 T HA -0.255 4.095 4.350 0.001 0.000 0.267 47 T C 1.828 176.567 174.700 0.065 0.000 1.032 47 T CA 1.679 63.769 62.100 -0.016 0.000 1.155 47 T CB -0.092 68.750 68.868 -0.043 0.000 0.857 47 T HN 0.344 nan 8.240 nan 0.000 0.457 48 M N 0.788 120.366 119.600 -0.036 0.000 2.561 48 M HA 0.230 4.710 4.480 0.001 0.000 0.238 48 M C 1.638 177.663 176.300 -0.458 0.000 1.131 48 M CA 0.273 55.455 55.300 -0.196 0.000 1.046 48 M CB -0.816 31.630 32.600 -0.257 0.000 1.532 48 M HN 0.046 nan 8.290 nan 0.000 0.497 49 S N 1.233 116.824 115.700 -0.181 0.000 3.811 49 S HA 0.046 4.516 4.470 0.001 0.000 0.205 49 S C 0.577 175.177 174.600 0.000 0.000 1.445 49 S CA -0.298 57.834 58.200 -0.115 0.000 1.097 49 S CB -0.743 62.520 63.200 0.106 0.000 1.350 49 S HN 0.508 nan 8.310 nan 0.000 0.471 50 Y N -0.204 119.973 120.300 -0.205 0.000 2.500 50 Y HA 0.596 5.147 4.550 0.001 0.000 0.246 50 Y C 0.152 175.749 175.900 -0.504 0.000 1.146 50 Y CA -1.066 56.956 58.100 -0.131 0.000 1.230 50 Y CB -0.061 38.334 38.460 -0.108 0.000 1.214 50 Y HN 0.377 nan 8.280 nan 0.000 0.526 51 N N -0.276 117.602 118.700 -1.369 0.000 2.961 51 N HA 0.609 5.349 4.740 0.001 0.000 0.245 51 N C -0.801 173.588 175.510 -1.870 0.000 1.404 51 N CA 0.239 52.333 53.050 -1.594 0.000 0.880 51 N CB 1.805 39.828 38.487 -0.773 0.000 1.461 51 N HN 0.529 nan 8.380 nan 0.000 0.510 52 G N -0.013 107.969 108.800 -1.362 0.000 2.340 52 G HA2 0.318 4.279 3.960 0.001 0.000 0.299 52 G HA3 0.318 4.279 3.960 0.001 0.000 0.299 52 G C -1.522 173.207 174.900 -0.286 0.000 1.291 52 G CA -0.169 44.418 45.100 -0.856 0.000 0.841 52 G HN 0.786 nan 8.290 nan 0.000 0.500 53 D N -0.887 119.460 120.400 -0.089 0.000 2.376 53 D HA 0.282 4.922 4.640 0.001 0.000 0.268 53 D C 1.749 178.146 176.300 0.162 0.000 1.252 53 D CA -0.494 53.551 54.000 0.074 0.000 1.041 53 D CB 0.376 41.279 40.800 0.172 0.000 1.109 53 D HN 0.348 nan 8.370 nan 0.000 0.552 54 I N -0.561 120.088 120.570 0.133 0.000 2.264 54 I HA -0.242 3.929 4.170 0.001 0.000 0.248 54 I C 1.931 178.119 176.117 0.119 0.000 1.111 54 I CA 1.845 63.215 61.300 0.117 0.000 1.382 54 I CB -0.757 37.293 38.000 0.084 0.000 1.060 54 I HN 0.486 nan 8.210 nan 0.000 0.418 55 T N -0.903 113.730 114.554 0.131 0.000 2.915 55 T HA -0.229 4.122 4.350 0.001 0.000 0.269 55 T C 1.396 176.159 174.700 0.106 0.000 1.071 55 T CA 1.506 63.670 62.100 0.107 0.000 1.132 55 T CB -0.574 68.368 68.868 0.123 0.000 0.878 55 T HN 0.629 nan 8.240 nan 0.000 0.479 56 W N 2.402 123.688 121.300 -0.023 0.000 2.381 56 W HA -0.189 4.472 4.660 0.001 0.000 0.301 56 W C 2.483 178.972 176.519 -0.049 0.000 1.205 56 W CA 1.828 59.136 57.345 -0.063 0.000 1.285 56 W CB -0.589 28.809 29.460 -0.104 0.000 1.133 56 W HN 0.289 nan 8.180 nan 0.000 0.521 57 T N -1.018 113.595 114.554 0.098 0.000 2.951 57 T HA -0.161 4.190 4.350 0.001 0.000 0.268 57 T C 1.876 176.496 174.700 -0.133 0.000 1.073 57 T CA 1.438 63.502 62.100 -0.059 0.000 1.134 57 T CB -0.725 68.202 68.868 0.099 0.000 0.884 57 T HN 0.232 nan 8.240 nan 0.000 0.479 58 L N 1.753 122.931 121.223 -0.075 0.000 2.156 58 L HA 0.058 4.398 4.340 0.001 0.000 0.208 58 L C 2.624 179.426 176.870 -0.113 0.000 1.095 58 L CA 1.415 56.215 54.840 -0.067 0.000 0.770 58 L CB -0.586 41.462 42.059 -0.019 0.000 0.914 58 L HN 0.492 nan 8.230 nan 0.000 0.439 59 T N -4.803 109.646 114.554 -0.175 0.000 3.174 59 T HA 0.084 4.434 4.350 0.001 0.000 0.269 59 T C 1.378 175.867 174.700 -0.351 0.000 1.017 59 T CA -0.412 61.570 62.100 -0.197 0.000 0.899 59 T CB 0.304 69.090 68.868 -0.137 0.000 1.077 59 T HN 0.063 nan 8.240 nan 0.000 0.552 60 K N 2.334 122.434 120.400 -0.499 0.000 2.097 60 K HA -0.133 4.187 4.320 0.001 0.000 0.214 60 K C -0.550 175.789 176.600 -0.435 0.000 1.052 60 K CA 2.272 58.119 56.287 -0.732 0.000 0.932 60 K CB -0.756 31.355 32.500 -0.649 0.000 0.716 60 K HN 0.361 nan 8.250 nan 0.000 0.455 61 P HA -0.129 nan 4.420 nan 0.000 0.223 61 P C 1.208 178.467 177.300 -0.068 0.000 1.151 61 P CA 1.282 64.305 63.100 -0.128 0.000 0.787 61 P CB 0.047 31.684 31.700 -0.106 0.000 0.788 62 L N -1.169 119.997 121.223 -0.095 0.000 2.202 62 L HA 0.147 4.487 4.340 0.001 0.000 0.205 62 L C 2.647 179.494 176.870 -0.038 0.000 1.083 62 L CA 1.154 55.980 54.840 -0.025 0.000 0.790 62 L CB -0.905 41.145 42.059 -0.016 0.000 0.942 62 L HN -0.104 nan 8.230 nan 0.000 0.452 63 A N -0.868 121.827 122.820 -0.208 0.000 1.956 63 A HA -0.041 4.280 4.320 0.001 0.000 0.212 63 A C 1.341 178.820 177.584 -0.174 0.000 1.188 63 A CA 0.037 51.845 52.037 -0.382 0.000 0.675 63 A CB -0.167 18.467 19.000 -0.610 0.000 0.845 63 A HN 0.345 nan 8.150 nan 0.000 0.455 64 Q N 0.811 120.541 119.800 -0.117 0.000 2.311 64 Q HA 0.201 4.542 4.340 0.001 0.000 0.272 64 Q C 0.702 176.797 176.000 0.157 0.000 1.012 64 Q CA 0.948 56.851 55.803 0.167 0.000 0.891 64 Q CB 0.512 29.361 28.738 0.184 0.000 1.201 64 Q HN 0.442 nan 8.270 nan 0.000 0.391 65 T N 0.127 114.642 114.554 -0.064 0.000 2.986 65 T HA 0.238 4.588 4.350 0.001 0.000 0.264 65 T C 0.064 174.110 174.700 -1.091 0.000 0.964 65 T CA -0.341 61.487 62.100 -0.454 0.000 0.895 65 T CB 0.635 69.465 68.868 -0.063 0.000 1.163 65 T HN 0.480 nan 8.240 nan 0.000 0.517 66 Q N 0.935 120.383 119.800 -0.587 0.000 2.456 66 Q HA 0.529 4.869 4.340 0.001 0.000 0.283 66 Q C 0.219 176.236 176.000 0.029 0.000 1.084 66 Q CA -0.204 55.391 55.803 -0.347 0.000 0.801 66 Q CB 1.977 30.681 28.738 -0.056 0.000 1.434 66 Q HN 0.335 nan 8.270 nan 0.000 0.419 67 T N -3.999 110.618 114.554 0.105 0.000 2.987 67 T HA 0.345 4.696 4.350 0.001 0.000 0.248 67 T C 0.871 175.569 174.700 -0.003 0.000 0.997 67 T CA -0.003 62.203 62.100 0.176 0.000 1.013 67 T CB 0.403 69.413 68.868 0.238 0.000 1.077 67 T HN 0.339 nan 8.240 nan 0.000 0.483 68 M N 3.566 123.106 119.600 -0.100 0.000 2.235 68 M HA 0.431 4.912 4.480 0.001 0.000 0.351 68 M C 0.554 176.484 176.300 -0.617 0.000 1.178 68 M CA -0.633 54.522 55.300 -0.242 0.000 1.143 68 M CB 1.338 33.844 32.600 -0.157 0.000 1.530 68 M HN 0.408 nan 8.290 nan 0.000 0.461 69 S N 1.917 117.168 115.700 -0.749 0.000 2.624 69 S HA 0.162 4.632 4.470 0.001 0.000 0.263 69 S C 0.785 174.994 174.600 -0.652 0.000 1.287 69 S CA -0.857 56.591 58.200 -1.253 0.000 0.990 69 S CB 0.761 63.574 63.200 -0.645 0.000 0.950 69 S HN 0.743 nan 8.310 nan 0.000 0.561 70 L N 1.529 122.504 121.223 -0.413 0.000 1.990 70 L HA -0.059 4.282 4.340 0.001 0.000 0.213 70 L C 3.112 179.858 176.870 -0.207 0.000 1.072 70 L CA 2.847 57.580 54.840 -0.178 0.000 0.755 70 L CB -1.622 40.409 42.059 -0.047 0.000 0.889 70 L HN 0.896 nan 8.230 nan 0.000 0.432 71 Y N -1.176 119.019 120.300 -0.175 0.000 2.224 71 Y HA -0.263 4.287 4.550 0.001 0.000 0.289 71 Y C 2.454 178.256 175.900 -0.163 0.000 1.146 71 Y CA 2.057 60.064 58.100 -0.154 0.000 1.182 71 Y CB -1.094 37.321 38.460 -0.075 0.000 0.983 71 Y HN 0.520 nan 8.280 nan 0.000 0.524 72 Q N -0.792 118.906 119.800 -0.169 0.000 2.119 72 Q HA -0.230 4.111 4.340 0.001 0.000 0.201 72 Q C 2.269 178.188 176.000 -0.136 0.000 0.972 72 Q CA 1.514 57.236 55.803 -0.135 0.000 0.847 72 Q CB -0.168 28.482 28.738 -0.147 0.000 0.903 72 Q HN 0.858 nan 8.270 nan 0.000 0.433 73 Q N 0.351 120.045 119.800 -0.176 0.000 2.079 73 Q HA -0.121 4.219 4.340 0.001 0.000 0.200 73 Q C 2.180 178.086 176.000 -0.157 0.000 0.974 73 Q CA 1.018 56.737 55.803 -0.139 0.000 0.840 73 Q CB -0.062 28.593 28.738 -0.139 0.000 0.898 73 Q HN 0.377 nan 8.270 nan 0.000 0.430 74 L N 0.613 121.655 121.223 -0.301 0.000 2.046 74 L HA -0.192 4.148 4.340 0.001 0.000 0.208 74 L C 2.168 178.816 176.870 -0.370 0.000 1.077 74 L CA 1.201 55.699 54.840 -0.571 0.000 0.747 74 L CB -0.459 40.869 42.059 -1.217 0.000 0.896 74 L HN 0.254 nan 8.230 nan 0.000 0.432 75 E N 0.196 120.294 120.200 -0.170 0.000 2.268 75 E HA -0.144 4.207 4.350 0.001 0.000 0.195 75 E C 2.028 178.680 176.600 0.087 0.000 0.995 75 E CA 0.940 57.390 56.400 0.083 0.000 0.836 75 E CB -0.016 29.733 29.700 0.081 0.000 0.763 75 E HN 0.482 nan 8.360 nan 0.000 0.491 76 A N -0.008 122.827 122.820 0.025 0.000 2.238 76 A HA 0.246 4.566 4.320 0.001 0.000 0.208 76 A C 1.665 179.291 177.584 0.070 0.000 1.177 76 A CA 0.930 52.988 52.037 0.035 0.000 0.804 76 A CB 0.052 19.052 19.000 -0.000 0.000 0.823 76 A HN 0.334 nan 8.150 nan 0.000 0.482 77 G N -1.182 107.708 108.800 0.151 0.000 2.211 77 G HA2 -0.149 3.811 3.960 0.001 0.000 0.201 77 G HA3 -0.149 3.811 3.960 0.001 0.000 0.201 77 G C 0.037 175.146 174.900 0.348 0.000 0.997 77 G CA -0.094 45.184 45.100 0.297 0.000 0.652 77 G HN 0.247 nan 8.290 nan 0.000 0.500 78 I N 1.270 121.935 120.570 0.158 0.000 2.683 78 I HA 0.233 4.404 4.170 0.001 0.000 0.286 78 I C 1.283 177.506 176.117 0.177 0.000 1.175 78 I CA 0.506 61.892 61.300 0.144 0.000 1.429 78 I CB 0.889 38.915 38.000 0.043 0.000 1.371 78 I HN 0.106 nan 8.210 nan 0.000 0.569 79 R N 5.139 125.795 120.500 0.261 0.000 2.509 79 R HA 0.119 4.460 4.340 0.001 0.000 0.297 79 R C -0.693 175.724 176.300 0.195 0.000 0.951 79 R CA -0.142 56.086 56.100 0.214 0.000 1.103 79 R CB 0.336 30.801 30.300 0.276 0.000 1.283 79 R HN 0.591 nan 8.270 nan 0.000 0.534 80 Y N 1.841 122.190 120.300 0.082 0.000 2.338 80 Y HA 0.553 5.103 4.550 0.001 0.000 0.333 80 Y C -0.546 175.379 175.900 0.042 0.000 0.968 80 Y CA -1.391 56.748 58.100 0.065 0.000 1.123 80 Y CB 0.969 39.477 38.460 0.079 0.000 1.165 80 Y HN -0.023 nan 8.280 nan 0.000 0.452 81 I N 2.334 122.535 120.570 -0.614 0.000 2.740 81 I HA 0.598 4.769 4.170 0.001 0.000 0.303 81 I C -1.413 174.343 176.117 -0.602 0.000 1.044 81 I CA -0.955 60.077 61.300 -0.447 0.000 1.064 81 I CB 2.353 40.219 38.000 -0.224 0.000 1.249 81 I HN 0.500 nan 8.210 nan 0.000 0.433 82 D N 5.872 126.092 120.400 -0.301 0.000 2.462 82 D HA 0.392 5.032 4.640 0.001 0.000 0.249 82 D C -0.903 175.307 176.300 -0.149 0.000 1.117 82 D CA -0.338 53.541 54.000 -0.202 0.000 0.900 82 D CB 0.903 41.681 40.800 -0.036 0.000 1.039 82 D HN 0.377 nan 8.370 nan 0.000 0.516 83 I N 3.411 123.900 120.570 -0.135 0.000 2.336 83 I HA 0.363 4.533 4.170 0.001 0.000 0.292 83 I C 0.554 176.630 176.117 -0.068 0.000 0.991 83 I CA -0.567 60.682 61.300 -0.085 0.000 1.227 83 I CB 1.061 39.031 38.000 -0.050 0.000 1.366 83 I HN 0.168 nan 8.210 nan 0.000 0.466 84 R N 4.670 125.134 120.500 -0.060 0.000 2.360 84 R HA 0.821 5.162 4.340 0.001 0.000 0.318 84 R C -0.608 175.712 176.300 0.034 0.000 0.950 84 R CA -0.533 55.533 56.100 -0.057 0.000 0.837 84 R CB 2.277 32.512 30.300 -0.108 0.000 1.165 84 R HN 0.777 nan 8.270 nan 0.000 0.458 85 A N 2.833 125.691 122.820 0.064 0.000 2.437 85 A HA 0.726 5.046 4.320 0.001 0.000 0.292 85 A C -0.921 176.753 177.584 0.150 0.000 1.173 85 A CA -0.827 51.336 52.037 0.209 0.000 0.785 85 A CB 1.605 20.803 19.000 0.331 0.000 1.351 85 A HN 0.573 nan 8.150 nan 0.000 0.431 86 K N -0.295 120.267 120.400 0.270 0.000 2.400 86 K HA 0.299 4.620 4.320 0.001 0.000 0.246 86 K C -0.454 176.337 176.600 0.319 0.000 0.995 86 K CA -0.432 55.941 56.287 0.143 0.000 0.840 86 K CB 1.389 33.810 32.500 -0.133 0.000 1.293 86 K HN 0.740 nan 8.250 nan 0.000 0.445 87 D N 0.332 120.900 120.400 0.279 0.000 2.411 87 D HA -0.192 4.448 4.640 0.001 0.000 0.226 87 D C 0.705 177.067 176.300 0.103 0.000 0.988 87 D CA 0.989 55.118 54.000 0.216 0.000 0.938 87 D CB -0.263 40.638 40.800 0.167 0.000 0.883 87 D HN 0.507 nan 8.370 nan 0.000 0.525 88 N N 1.119 119.883 118.700 0.106 0.000 2.398 88 N HA -0.069 4.672 4.740 0.001 0.000 0.188 88 N C 1.078 176.647 175.510 0.099 0.000 1.122 88 N CA 0.006 53.105 53.050 0.081 0.000 0.866 88 N CB -0.260 38.273 38.487 0.077 0.000 0.970 88 N HN 0.323 nan 8.380 nan 0.000 0.462 89 L N -1.364 119.938 121.223 0.131 0.000 4.560 89 L HA -0.259 4.081 4.340 0.001 0.000 0.415 89 L C -0.752 176.213 176.870 0.158 0.000 1.123 89 L CA 0.305 55.215 54.840 0.116 0.000 0.991 89 L CB -2.498 39.590 42.059 0.048 0.000 2.127 89 L HN 0.289 nan 8.230 nan 0.000 0.765 90 N N 0.044 118.893 118.700 0.248 0.000 2.472 90 N HA 0.620 5.360 4.740 0.001 0.000 0.289 90 N C -0.121 175.570 175.510 0.301 0.000 1.156 90 N CA -1.044 52.174 53.050 0.279 0.000 0.940 90 N CB 1.384 40.049 38.487 0.296 0.000 1.200 90 N HN -0.033 nan 8.380 nan 0.000 0.511 91 I N 2.162 122.810 120.570 0.129 0.000 2.395 91 I HA 0.250 4.421 4.170 0.001 0.000 0.289 91 I C -0.511 175.553 176.117 -0.089 0.000 1.023 91 I CA 0.013 61.329 61.300 0.027 0.000 1.350 91 I CB -0.502 37.424 38.000 -0.123 0.000 1.409 91 I HN 0.476 nan 8.210 nan 0.000 0.507 92 Y N 3.735 124.064 120.300 0.049 0.000 2.609 92 Y HA 0.381 4.932 4.550 0.001 0.000 0.342 92 Y C 0.300 176.229 175.900 0.047 0.000 1.058 92 Y CA -0.738 57.408 58.100 0.078 0.000 1.055 92 Y CB 1.712 40.224 38.460 0.087 0.000 1.292 92 Y HN 0.464 nan 8.280 nan 0.000 0.476 93 H N 1.300 120.482 119.070 0.187 0.000 2.541 93 H HA 0.414 4.970 4.556 0.001 0.000 0.246 93 H C 0.473 175.884 175.328 0.137 0.000 1.341 93 H CA 0.326 56.437 56.048 0.105 0.000 1.469 93 H CB 0.146 29.968 29.762 0.101 0.000 1.472 93 H HN 0.917 nan 8.280 nan 0.000 0.503 94 G N 5.317 114.141 108.800 0.041 0.000 2.543 94 G HA2 -0.298 3.662 3.960 0.001 0.000 0.286 94 G HA3 -0.298 3.662 3.960 0.001 0.000 0.286 94 G C -1.541 173.442 174.900 0.138 0.000 1.153 94 G CA 0.184 45.311 45.100 0.045 0.000 0.968 94 G HN 0.499 nan 8.290 nan 0.000 0.544 95 P HA 0.265 nan 4.420 nan 0.000 0.251 95 P C 0.735 178.238 177.300 0.339 0.000 1.223 95 P CA 0.376 63.586 63.100 0.184 0.000 0.796 95 P CB 0.140 31.913 31.700 0.122 0.000 1.068 96 I N 1.035 121.831 120.570 0.378 0.000 2.337 96 I HA 0.142 4.313 4.170 0.001 0.000 0.291 96 I C 0.542 176.840 176.117 0.300 0.000 1.046 96 I CA -0.999 60.506 61.300 0.342 0.000 1.324 96 I CB 0.098 38.276 38.000 0.298 0.000 1.409 96 I HN -0.170 nan 8.210 nan 0.000 0.494 97 F N 7.498 127.421 119.950 -0.044 0.000 2.495 97 F HA 0.215 4.743 4.527 0.001 0.000 0.365 97 F C 0.504 176.099 175.800 -0.342 0.000 1.090 97 F CA -0.466 57.242 58.000 -0.488 0.000 1.235 97 F CB 0.601 39.378 39.000 -0.372 0.000 1.119 97 F HN 0.326 nan 8.300 nan 0.000 0.562 98 L N 5.079 125.749 121.223 -0.922 0.000 2.741 98 L HA 0.132 4.473 4.340 0.001 0.000 0.237 98 L C 0.187 176.352 176.870 -1.174 0.000 1.178 98 L CA -0.176 54.114 54.840 -0.916 0.000 0.973 98 L CB -0.825 40.854 42.059 -0.633 0.000 1.255 98 L HN 0.642 nan 8.230 nan 0.000 0.498 99 N N 1.353 118.915 118.700 -1.898 0.000 2.714 99 N HA -0.177 4.563 4.740 0.001 0.000 0.253 99 N C -0.394 174.676 175.510 -0.732 0.000 1.024 99 N CA 1.038 53.313 53.050 -1.291 0.000 0.726 99 N CB -0.729 37.345 38.487 -0.689 0.000 0.908 99 N HN 0.547 nan 8.380 nan 0.000 0.542 100 A N -1.251 121.179 122.820 -0.650 0.000 2.605 100 A HA 0.782 5.102 4.320 0.001 0.000 0.294 100 A C -0.237 177.315 177.584 -0.052 0.000 1.062 100 A CA -0.035 51.844 52.037 -0.264 0.000 0.682 100 A CB 1.095 19.913 19.000 -0.302 0.000 1.278 100 A HN 0.520 nan 8.150 nan 0.000 0.410 101 S N 0.257 115.960 115.700 0.005 0.000 2.648 101 S HA 0.602 5.072 4.470 0.001 0.000 0.305 101 S C 0.490 175.108 174.600 0.030 0.000 1.094 101 S CA -0.493 57.744 58.200 0.062 0.000 0.983 101 S CB 1.349 64.592 63.200 0.072 0.000 1.101 101 S HN 1.445 nan 8.310 nan 0.000 0.514 102 L N 1.974 123.227 121.223 0.050 0.000 2.201 102 L HA -0.005 4.335 4.340 0.001 0.000 0.212 102 L C 2.530 179.408 176.870 0.013 0.000 1.105 102 L CA 2.323 57.182 54.840 0.033 0.000 0.775 102 L CB -1.191 40.897 42.059 0.048 0.000 0.913 102 L HN 0.971 nan 8.230 nan 0.000 0.440 103 S N -1.489 114.233 115.700 0.035 0.000 2.368 103 S HA -0.074 4.396 4.470 0.001 0.000 0.224 103 S C 2.130 176.738 174.600 0.013 0.000 1.029 103 S CA 0.772 59.005 58.200 0.055 0.000 0.988 103 S CB -1.511 61.741 63.200 0.085 0.000 0.838 103 S HN 0.426 nan 8.310 nan 0.000 0.462 104 G N 1.332 110.136 108.800 0.007 0.000 2.422 104 G HA2 -0.092 3.869 3.960 0.001 0.000 0.218 104 G HA3 -0.092 3.869 3.960 0.001 0.000 0.218 104 G C 1.429 176.301 174.900 -0.045 0.000 1.146 104 G CA 0.962 46.054 45.100 -0.012 0.000 0.769 104 G HN 0.465 nan 8.290 nan 0.000 0.547 105 V N 0.831 120.712 119.914 -0.054 0.000 2.307 105 V HA -0.087 4.033 4.120 0.001 0.000 0.245 105 V C 2.905 178.921 176.094 -0.131 0.000 1.045 105 V CA 1.369 63.625 62.300 -0.075 0.000 1.024 105 V CB -0.439 31.350 31.823 -0.057 0.000 0.651 105 V HN 0.333 nan 8.190 nan 0.000 0.449 106 L N -0.082 121.036 121.223 -0.175 0.000 2.079 106 L HA -0.233 4.107 4.340 0.001 0.000 0.210 106 L C 2.601 179.170 176.870 -0.501 0.000 1.081 106 L CA 2.108 56.723 54.840 -0.374 0.000 0.752 106 L CB -0.515 41.240 42.059 -0.507 0.000 0.896 106 L HN 0.467 nan 8.230 nan 0.000 0.433 107 E N -0.402 119.618 120.200 -0.299 0.000 2.072 107 E HA -0.188 4.162 4.350 0.001 0.000 0.191 107 E C 1.956 178.478 176.600 -0.130 0.000 0.985 107 E CA 1.694 57.996 56.400 -0.164 0.000 0.801 107 E CB 0.121 29.821 29.700 -0.000 0.000 0.750 107 E HN 0.375 nan 8.360 nan 0.000 0.452 108 T N 1.241 115.731 114.554 -0.105 0.000 2.708 108 T HA -0.131 4.220 4.350 0.001 0.000 0.266 108 T C 1.904 176.564 174.700 -0.067 0.000 1.037 108 T CA 1.496 63.555 62.100 -0.067 0.000 1.146 108 T CB -0.221 68.611 68.868 -0.061 0.000 0.865 108 T HN 0.188 nan 8.240 nan 0.000 0.435 109 I N 1.085 121.582 120.570 -0.121 0.000 2.179 109 I HA -0.190 3.981 4.170 0.001 0.000 0.242 109 I C 2.756 178.808 176.117 -0.109 0.000 1.088 109 I CA 1.175 62.413 61.300 -0.104 0.000 1.357 109 I CB -0.776 37.127 38.000 -0.161 0.000 1.051 109 I HN 0.232 nan 8.210 nan 0.000 0.409 110 T N 0.024 114.409 114.554 -0.282 0.000 2.788 110 T HA -0.171 4.180 4.350 0.001 0.000 0.268 110 T C 1.944 176.457 174.700 -0.311 0.000 1.044 110 T CA 1.115 62.910 62.100 -0.508 0.000 1.139 110 T CB -0.120 68.346 68.868 -0.671 0.000 0.867 110 T HN 0.288 nan 8.240 nan 0.000 0.454 111 Q N 0.057 119.778 119.800 -0.132 0.000 2.079 111 Q HA -0.012 4.328 4.340 0.001 0.000 0.200 111 Q C 2.050 178.060 176.000 0.017 0.000 0.974 111 Q CA 1.120 56.902 55.803 -0.035 0.000 0.840 111 Q CB -0.619 28.121 28.738 0.003 0.000 0.898 111 Q HN 0.575 nan 8.270 nan 0.000 0.430 112 F N 1.181 121.080 119.950 -0.086 0.000 2.134 112 F HA -0.165 4.363 4.527 0.001 0.000 0.299 112 F C 1.950 177.729 175.800 -0.035 0.000 1.097 112 F CA 1.109 59.077 58.000 -0.054 0.000 1.264 112 F CB -0.198 38.766 39.000 -0.061 0.000 1.001 112 F HN -0.027 nan 8.300 nan 0.000 0.479 113 L N 0.099 121.297 121.223 -0.041 0.000 2.201 113 L HA -0.173 4.168 4.340 0.001 0.000 0.212 113 L C 2.494 179.353 176.870 -0.019 0.000 1.105 113 L CA 1.333 56.137 54.840 -0.060 0.000 0.775 113 L CB -0.683 41.436 42.059 0.100 0.000 0.913 113 L HN 0.129 nan 8.230 nan 0.000 0.440 114 K N 0.665 121.077 120.400 0.019 0.000 2.103 114 K HA -0.187 4.134 4.320 0.001 0.000 0.204 114 K C 2.214 178.799 176.600 -0.025 0.000 1.052 114 K CA 1.134 57.467 56.287 0.075 0.000 0.945 114 K CB 0.160 32.719 32.500 0.098 0.000 0.722 114 K HN 0.107 nan 8.250 nan 0.000 0.443 115 K N 0.191 120.529 120.400 -0.104 0.000 2.076 115 K HA -0.018 4.303 4.320 0.001 0.000 0.204 115 K C -0.078 176.402 176.600 -0.200 0.000 1.051 115 K CA 0.896 57.103 56.287 -0.133 0.000 0.949 115 K CB 0.257 32.673 32.500 -0.140 0.000 0.726 115 K HN 0.143 nan 8.250 nan 0.000 0.443 116 N N 1.806 120.295 118.700 -0.353 0.000 2.851 116 N HA 0.122 4.862 4.740 0.001 0.000 0.248 116 N C -2.372 172.983 175.510 -0.259 0.000 1.221 116 N CA -1.085 51.754 53.050 -0.352 0.000 0.847 116 N CB 1.666 39.792 38.487 -0.601 0.000 1.150 116 N HN 0.156 nan 8.380 nan 0.000 0.507 117 P HA -0.091 nan 4.420 nan 0.000 0.228 117 P C 0.776 178.036 177.300 -0.067 0.000 1.151 117 P CA 0.929 63.986 63.100 -0.071 0.000 0.770 117 P CB 0.556 32.231 31.700 -0.041 0.000 0.786 118 K N -0.699 119.648 120.400 -0.090 0.000 2.352 118 K HA 0.117 4.438 4.320 0.001 0.000 0.194 118 K C 0.802 177.338 176.600 -0.107 0.000 1.038 118 K CA 0.255 56.493 56.287 -0.081 0.000 1.023 118 K CB 0.299 32.758 32.500 -0.069 0.000 0.840 118 K HN 0.248 nan 8.250 nan 0.000 0.519 119 E N 1.099 121.222 120.200 -0.128 0.000 2.392 119 E HA 0.060 4.411 4.350 0.001 0.000 0.259 119 E C 0.026 176.581 176.600 -0.076 0.000 1.108 119 E CA 0.248 56.568 56.400 -0.133 0.000 0.916 119 E CB 0.950 30.611 29.700 -0.063 0.000 0.989 119 E HN -0.139 nan 8.360 nan 0.000 0.432 120 T N 0.686 115.186 114.554 -0.090 0.000 2.900 120 T HA 0.655 5.005 4.350 0.001 0.000 0.295 120 T C -0.812 173.876 174.700 -0.019 0.000 1.044 120 T CA -0.651 61.419 62.100 -0.050 0.000 0.995 120 T CB 0.555 69.376 68.868 -0.079 0.000 1.072 120 T HN 0.298 nan 8.240 nan 0.000 0.473 121 I N 5.089 125.655 120.570 -0.007 0.000 2.466 121 I HA 0.437 4.608 4.170 0.001 0.000 0.289 121 I C -0.383 175.732 176.117 -0.004 0.000 1.026 121 I CA -1.122 60.177 61.300 -0.001 0.000 1.078 121 I CB 1.828 39.812 38.000 -0.026 0.000 1.249 121 I HN 0.512 nan 8.210 nan 0.000 0.429 122 I N 6.653 127.252 120.570 0.049 0.000 2.395 122 I HA 0.358 4.528 4.170 0.001 0.000 0.289 122 I C -0.156 175.935 176.117 -0.042 0.000 1.023 122 I CA -0.228 61.129 61.300 0.096 0.000 1.350 122 I CB 1.132 39.311 38.000 0.299 0.000 1.409 122 I HN 0.645 nan 8.210 nan 0.000 0.507 123 M N 7.042 126.624 119.600 -0.030 0.000 2.106 123 M HA 0.346 4.826 4.480 0.001 0.000 0.288 123 M C -0.615 175.663 176.300 -0.037 0.000 0.941 123 M CA -0.614 54.616 55.300 -0.117 0.000 0.934 123 M CB 1.645 34.209 32.600 -0.060 0.000 1.551 123 M HN 0.625 nan 8.290 nan 0.000 0.437 124 R N 4.289 124.696 120.500 -0.155 0.000 2.265 124 R HA 0.454 4.794 4.340 0.001 0.000 0.314 124 R C -1.825 174.423 176.300 -0.086 0.000 1.053 124 R CA -0.415 55.651 56.100 -0.057 0.000 0.931 124 R CB 0.848 31.089 30.300 -0.098 0.000 1.024 124 R HN 0.715 nan 8.270 nan 0.000 0.457 125 L N 5.034 126.248 121.223 -0.017 0.000 2.318 125 L HA 0.407 4.748 4.340 0.001 0.000 0.277 125 L C -0.964 175.894 176.870 -0.019 0.000 1.008 125 L CA -0.147 54.710 54.840 0.028 0.000 0.846 125 L CB 1.204 43.348 42.059 0.141 0.000 1.220 125 L HN 0.601 nan 8.230 nan 0.000 0.423 126 K N 2.779 123.112 120.400 -0.113 0.000 2.156 126 K HA 0.379 4.700 4.320 0.001 0.000 0.254 126 K C -1.123 175.256 176.600 -0.368 0.000 0.950 126 K CA -0.710 55.442 56.287 -0.225 0.000 0.849 126 K CB 1.359 33.701 32.500 -0.264 0.000 1.100 126 K HN 0.576 nan 8.250 nan 0.000 0.434 127 D N 2.662 122.702 120.400 -0.600 0.000 2.280 127 D HA 0.056 4.697 4.640 0.001 0.000 0.243 127 D C 0.463 176.476 176.300 -0.479 0.000 1.129 127 D CA -0.075 53.339 54.000 -0.978 0.000 0.848 127 D CB 1.388 41.492 40.800 -1.160 0.000 1.107 127 D HN 0.461 nan 8.370 nan 0.000 0.471 128 E N 2.392 122.375 120.200 -0.361 0.000 2.347 128 E HA -0.091 4.260 4.350 0.001 0.000 0.196 128 E C 0.058 176.530 176.600 -0.212 0.000 1.008 128 E CA 0.765 57.025 56.400 -0.233 0.000 0.852 128 E CB 0.223 29.826 29.700 -0.161 0.000 0.783 128 E HN 0.633 nan 8.360 nan 0.000 0.505 129 Q N 0.916 120.577 119.800 -0.233 0.000 2.851 129 Q HA 0.214 4.554 4.340 0.001 0.000 0.331 129 Q C 0.028 175.921 176.000 -0.178 0.000 0.979 129 Q CA -0.260 55.437 55.803 -0.177 0.000 0.955 129 Q CB 0.510 29.159 28.738 -0.149 0.000 1.298 129 Q HN -0.010 nan 8.270 nan 0.000 0.432 130 N N 0.590 119.183 118.700 -0.178 0.000 2.724 130 N HA -0.107 4.634 4.740 0.001 0.000 0.198 130 N C 0.970 176.358 175.510 -0.204 0.000 1.301 130 N CA 0.813 53.773 53.050 -0.151 0.000 0.942 130 N CB 0.230 38.652 38.487 -0.109 0.000 1.033 130 N HN 0.426 nan 8.380 nan 0.000 0.447 131 S N -1.671 113.899 115.700 -0.216 0.000 2.575 131 S HA 0.133 4.603 4.470 0.001 0.000 0.215 131 S C 0.519 174.967 174.600 -0.253 0.000 0.966 131 S CA -0.399 57.621 58.200 -0.301 0.000 0.911 131 S CB 0.536 63.628 63.200 -0.180 0.000 0.780 131 S HN 0.079 nan 8.310 nan 0.000 0.514 132 N N 0.559 119.198 118.700 -0.101 0.000 2.225 132 N HA 0.331 5.071 4.740 0.001 0.000 0.298 132 N C -1.255 174.366 175.510 0.185 0.000 1.076 132 N CA -0.294 52.788 53.050 0.053 0.000 0.792 132 N CB 2.323 40.839 38.487 0.048 0.000 1.498 132 N HN -0.122 nan 8.380 nan 0.000 0.474 133 D N -0.148 120.389 120.400 0.229 0.000 2.340 133 D HA -0.008 4.632 4.640 0.001 0.000 0.220 133 D C 1.457 177.844 176.300 0.144 0.000 1.039 133 D CA 0.552 54.656 54.000 0.173 0.000 0.866 133 D CB 0.235 41.121 40.800 0.145 0.000 0.913 133 D HN 0.565 nan 8.370 nan 0.000 0.523 134 S N -0.676 115.137 115.700 0.188 0.000 2.481 134 S HA -0.120 4.351 4.470 0.001 0.000 0.231 134 S C 1.862 176.559 174.600 0.162 0.000 0.996 134 S CA -0.033 58.288 58.200 0.203 0.000 0.942 134 S CB -0.496 62.794 63.200 0.149 0.000 0.768 134 S HN 0.240 nan 8.310 nan 0.000 0.520 135 F N 3.044 123.002 119.950 0.013 0.000 2.113 135 F HA -0.018 4.509 4.527 0.000 0.000 0.297 135 F C 1.983 177.751 175.800 -0.053 0.000 1.103 135 F CA 1.651 59.643 58.000 -0.013 0.000 1.248 135 F CB -0.732 38.257 39.000 -0.019 0.000 0.999 135 F HN 0.244 nan 8.300 nan 0.000 0.475 136 D N -0.943 119.426 120.400 -0.052 0.000 2.116 136 D HA -0.274 4.367 4.640 0.001 0.000 0.193 136 D C 2.102 178.203 176.300 -0.332 0.000 0.998 136 D CA 2.039 55.886 54.000 -0.255 0.000 0.836 136 D CB -0.359 40.228 40.800 -0.356 0.000 0.951 136 D HN 0.372 nan 8.370 nan 0.000 0.449 137 Y N -0.268 119.979 120.300 -0.087 0.000 2.220 137 Y HA 0.028 4.578 4.550 0.000 0.000 0.291 137 Y C 2.439 178.256 175.900 -0.138 0.000 1.129 137 Y CA 0.842 58.884 58.100 -0.097 0.000 1.161 137 Y CB -0.587 37.842 38.460 -0.053 0.000 0.997 137 Y HN -0.101 nan 8.280 nan 0.000 0.522 138 R N 1.472 121.965 120.500 -0.012 0.000 2.120 138 R HA -0.107 4.234 4.340 0.001 0.000 0.234 138 R C 1.896 178.086 176.300 -0.183 0.000 1.123 138 R CA 1.690 57.739 56.100 -0.084 0.000 0.975 138 R CB -1.006 29.249 30.300 -0.074 0.000 0.866 138 R HN 0.594 nan 8.270 nan 0.000 0.446 139 I N -1.931 118.438 120.570 -0.336 0.000 3.059 139 I HA -0.051 4.119 4.170 0.001 0.000 0.270 139 I C 1.517 177.478 176.117 -0.260 0.000 1.238 139 I CA 0.641 61.732 61.300 -0.349 0.000 1.478 139 I CB -0.339 37.332 38.000 -0.548 0.000 1.097 139 I HN 0.086 nan 8.210 nan 0.000 0.455 140 Q N 1.663 121.325 119.800 -0.230 0.000 2.077 140 Q HA -0.158 4.182 4.340 0.001 0.000 0.206 140 Q C -0.204 175.678 176.000 -0.196 0.000 0.989 140 Q CA 2.216 57.882 55.803 -0.229 0.000 0.853 140 Q CB -1.353 27.298 28.738 -0.146 0.000 0.907 140 Q HN 0.484 nan 8.270 nan 0.000 0.418 141 P HA -0.168 nan 4.420 nan 0.000 0.216 141 P C 1.253 178.502 177.300 -0.084 0.000 1.150 141 P CA 1.057 64.101 63.100 -0.094 0.000 0.837 141 P CB -0.013 31.649 31.700 -0.063 0.000 0.786 142 L N -1.141 120.039 121.223 -0.072 0.000 2.056 142 L HA -0.124 4.217 4.340 0.001 0.000 0.207 142 L C 2.101 178.999 176.870 0.046 0.000 1.078 142 L CA 1.254 56.100 54.840 0.010 0.000 0.749 142 L CB -0.528 41.540 42.059 0.015 0.000 0.901 142 L HN -0.070 nan 8.230 nan 0.000 0.433 143 I N -0.046 120.443 120.570 -0.135 0.000 2.315 143 I HA -0.281 3.890 4.170 0.001 0.000 0.248 143 I C 2.173 178.109 176.117 -0.301 0.000 1.117 143 I CA 1.284 62.390 61.300 -0.323 0.000 1.404 143 I CB -1.481 36.129 38.000 -0.650 0.000 1.071 143 I HN 0.367 nan 8.210 nan 0.000 0.419 144 N N 1.516 120.057 118.700 -0.266 0.000 2.223 144 N HA -0.124 4.616 4.740 0.001 0.000 0.185 144 N C 1.772 177.255 175.510 -0.046 0.000 1.016 144 N CA 1.011 53.965 53.050 -0.161 0.000 0.863 144 N CB -0.205 38.197 38.487 -0.142 0.000 0.983 144 N HN 0.323 nan 8.380 nan 0.000 0.429 145 I N -0.900 119.625 120.570 -0.075 0.000 2.361 145 I HA -0.243 3.928 4.170 0.001 0.000 0.251 145 I C 0.483 176.438 176.117 -0.269 0.000 1.133 145 I CA 1.031 62.206 61.300 -0.208 0.000 1.413 145 I CB -0.148 37.640 38.000 -0.354 0.000 1.073 145 I HN 0.178 nan 8.210 nan 0.000 0.424 146 Y N 0.917 121.321 120.300 0.173 0.000 2.720 146 Y HA 0.128 4.679 4.550 0.001 0.000 0.277 146 Y C 1.845 178.044 175.900 0.499 0.000 1.144 146 Y CA -0.633 57.693 58.100 0.377 0.000 1.221 146 Y CB -0.348 38.379 38.460 0.445 0.000 1.163 146 Y HN 0.088 nan 8.280 nan 0.000 0.537 147 K N -0.852 119.796 120.400 0.414 0.000 2.113 147 K HA -0.233 4.088 4.320 0.001 0.000 0.208 147 K C 0.581 177.401 176.600 0.366 0.000 1.047 147 K CA 2.188 58.754 56.287 0.466 0.000 0.928 147 K CB -0.148 32.558 32.500 0.342 0.000 0.716 147 K HN 0.133 nan 8.250 nan 0.000 0.446 148 D N 0.082 120.619 120.400 0.228 0.000 2.309 148 D HA -0.109 4.531 4.640 0.001 0.000 0.212 148 D C 0.779 177.023 176.300 -0.094 0.000 0.968 148 D CA 0.966 54.965 54.000 -0.001 0.000 0.882 148 D CB -0.060 40.641 40.800 -0.165 0.000 0.918 148 D HN 0.418 nan 8.370 nan 0.000 0.503 149 Y N -1.430 119.054 120.300 0.306 0.000 2.458 149 Y HA 0.220 4.771 4.550 0.001 0.000 0.256 149 Y C 0.022 175.977 175.900 0.092 0.000 1.159 149 Y CA -0.316 57.898 58.100 0.190 0.000 1.261 149 Y CB 0.166 38.725 38.460 0.166 0.000 1.119 149 Y HN -0.232 nan 8.280 nan 0.000 0.524 150 F N -0.875 119.230 119.950 0.259 0.000 2.469 150 F HA 0.268 4.796 4.527 0.002 0.000 0.332 150 F C -0.163 175.683 175.800 0.076 0.000 1.103 150 F CA -1.941 56.191 58.000 0.221 0.000 0.979 150 F CB 0.636 39.855 39.000 0.366 0.000 1.137 150 F HN -0.145 nan 8.300 nan 0.000 0.463 151 Y N 2.546 122.923 120.300 0.129 0.000 2.465 151 Y HA 0.378 4.929 4.550 0.001 0.000 0.331 151 Y C 0.013 175.891 175.900 -0.037 0.000 1.102 151 Y CA 0.215 58.332 58.100 0.030 0.000 1.358 151 Y CB 0.436 38.916 38.460 0.032 0.000 1.213 151 Y HN 0.591 nan 8.280 nan 0.000 0.525 152 T N 5.205 119.328 114.554 -0.720 0.000 2.909 152 T HA 0.642 4.992 4.350 0.001 0.000 0.299 152 T C -0.839 173.451 174.700 -0.684 0.000 1.073 152 T CA -0.177 61.491 62.100 -0.720 0.000 0.999 152 T CB 0.880 69.291 68.868 -0.761 0.000 1.098 152 T HN 0.874 nan 8.240 nan 0.000 0.477 153 T N 2.034 116.300 114.554 -0.481 0.000 2.916 153 T HA 0.801 5.152 4.350 0.001 0.000 0.292 153 T C -2.994 171.600 174.700 -0.178 0.000 1.064 153 T CA -2.011 59.910 62.100 -0.298 0.000 1.011 153 T CB 1.775 70.522 68.868 -0.203 0.000 1.152 153 T HN 0.457 nan 8.240 nan 0.000 0.510 154 P HA 0.176 nan 4.420 nan 0.000 0.272 154 P C 0.598 177.874 177.300 -0.040 0.000 1.223 154 P CA -0.500 62.559 63.100 -0.067 0.000 0.784 154 P CB 1.133 32.804 31.700 -0.048 0.000 0.923 155 R N 1.597 122.086 120.500 -0.018 0.000 2.091 155 R HA -0.135 4.206 4.340 0.001 0.000 0.238 155 R C 1.865 178.167 176.300 0.003 0.000 1.136 155 R CA 2.619 58.720 56.100 0.002 0.000 0.959 155 R CB -1.011 29.298 30.300 0.014 0.000 0.856 155 R HN 0.629 nan 8.270 nan 0.000 0.437 156 T N -1.850 112.703 114.554 -0.002 0.000 2.881 156 T HA -0.161 4.189 4.350 0.001 0.000 0.270 156 T C 0.648 175.348 174.700 0.001 0.000 1.068 156 T CA 0.936 63.036 62.100 0.000 0.000 1.131 156 T CB -0.369 68.498 68.868 -0.002 0.000 0.871 156 T HN 0.189 nan 8.240 nan 0.000 0.479 157 D N 1.814 122.212 120.400 -0.004 0.000 2.342 157 D HA 0.182 4.822 4.640 0.001 0.000 0.260 157 D C 0.131 176.437 176.300 0.009 0.000 1.278 157 D CA 0.195 54.194 54.000 -0.000 0.000 0.910 157 D CB 0.514 41.309 40.800 -0.009 0.000 1.079 157 D HN 0.176 nan 8.370 nan 0.000 0.496 158 T N 1.213 115.774 114.554 0.013 0.000 3.248 158 T HA 0.005 4.356 4.350 0.001 0.000 0.271 158 T C 1.796 176.508 174.700 0.020 0.000 1.005 158 T CA 0.060 62.171 62.100 0.018 0.000 0.902 158 T CB 0.009 68.885 68.868 0.014 0.000 1.102 158 T HN 0.427 nan 8.240 nan 0.000 0.548 159 S N 2.914 118.628 115.700 0.023 0.000 2.419 159 S HA -0.251 4.220 4.470 0.001 0.000 0.235 159 S C 1.688 176.307 174.600 0.030 0.000 1.019 159 S CA 1.402 59.617 58.200 0.025 0.000 0.982 159 S CB -0.827 62.390 63.200 0.029 0.000 0.789 159 S HN 0.765 nan 8.310 nan 0.000 0.490 160 N N -0.019 118.705 118.700 0.041 0.000 2.805 160 N HA -0.337 4.404 4.740 0.001 0.000 0.241 160 N C -0.127 175.409 175.510 0.043 0.000 1.007 160 N CA 1.964 55.041 53.050 0.044 0.000 0.961 160 N CB -2.192 36.310 38.487 0.025 0.000 1.121 160 N HN 0.711 nan 8.380 nan 0.000 0.600 161 K N 0.332 120.758 120.400 0.042 0.000 2.527 161 K HA 0.004 4.324 4.320 0.001 0.000 0.278 161 K C 0.096 176.715 176.600 0.031 0.000 0.981 161 K CA -0.097 56.209 56.287 0.032 0.000 1.009 161 K CB 0.268 32.788 32.500 0.033 0.000 0.895 161 K HN 0.209 nan 8.250 nan 0.000 0.493 162 I N 7.288 127.861 120.570 0.005 0.000 2.452 162 I HA 0.091 4.261 4.170 0.001 0.000 0.287 162 I C -1.588 174.499 176.117 -0.050 0.000 1.079 162 I CA -2.390 58.897 61.300 -0.023 0.000 1.387 162 I CB 0.229 38.218 38.000 -0.019 0.000 1.404 162 I HN 0.579 nan 8.210 nan 0.000 0.522 163 P HA 0.058 nan 4.420 nan 0.000 0.271 163 P C -0.055 177.168 177.300 -0.127 0.000 1.233 163 P CA -0.118 62.877 63.100 -0.175 0.000 0.789 163 P CB 0.688 32.072 31.700 -0.527 0.000 0.951 164 T N 1.073 115.572 114.554 -0.091 0.000 2.934 164 T HA 0.229 4.579 4.350 0.001 0.000 0.283 164 T C 1.692 176.344 174.700 -0.080 0.000 1.005 164 T CA -0.608 61.453 62.100 -0.064 0.000 1.041 164 T CB 0.390 69.239 68.868 -0.032 0.000 1.042 164 T HN 0.246 nan 8.240 nan 0.000 0.505 165 L N 1.512 122.694 121.223 -0.068 0.000 2.127 165 L HA -0.142 4.199 4.340 0.001 0.000 0.211 165 L C 2.697 179.534 176.870 -0.054 0.000 1.089 165 L CA 1.491 56.288 54.840 -0.073 0.000 0.757 165 L CB -0.395 41.622 42.059 -0.070 0.000 0.899 165 L HN 0.711 nan 8.230 nan 0.000 0.434 166 K N 0.160 120.539 120.400 -0.035 0.000 2.063 166 K HA -0.213 4.107 4.320 0.001 0.000 0.208 166 K C 1.545 178.145 176.600 -0.001 0.000 1.048 166 K CA 1.807 58.084 56.287 -0.017 0.000 0.928 166 K CB 0.030 32.525 32.500 -0.008 0.000 0.713 166 K HN 0.291 nan 8.250 nan 0.000 0.442 167 D N 0.106 120.510 120.400 0.006 0.000 2.224 167 D HA -0.101 4.540 4.640 0.001 0.000 0.205 167 D C 1.503 177.854 176.300 0.086 0.000 0.965 167 D CA 1.233 55.276 54.000 0.071 0.000 0.852 167 D CB 0.353 41.224 40.800 0.118 0.000 0.947 167 D HN 0.279 nan 8.370 nan 0.000 0.494 168 V N -1.961 117.935 119.914 -0.031 0.000 3.376 168 V HA 0.276 4.396 4.120 0.001 0.000 0.313 168 V C 0.592 176.674 176.094 -0.020 0.000 1.393 168 V CA -0.586 61.690 62.300 -0.040 0.000 1.125 168 V CB -0.033 31.688 31.823 -0.170 0.000 1.037 168 V HN -0.174 nan 8.190 nan 0.000 0.440 169 R N 2.194 122.684 120.500 -0.017 0.000 2.502 169 R HA 0.250 4.591 4.340 0.001 0.000 0.292 169 R C 1.505 177.800 176.300 -0.009 0.000 0.998 169 R CA 0.939 57.023 56.100 -0.026 0.000 1.056 169 R CB -0.071 30.213 30.300 -0.026 0.000 0.939 169 R HN 0.936 nan 8.270 nan 0.000 0.411 170 G N 2.435 111.227 108.800 -0.013 0.000 2.258 170 G HA2 -0.347 3.613 3.960 0.001 0.000 0.274 170 G HA3 -0.347 3.613 3.960 0.001 0.000 0.274 170 G C -0.028 174.918 174.900 0.076 0.000 1.021 170 G CA 0.887 46.002 45.100 0.025 0.000 0.798 170 G HN 0.533 nan 8.290 nan 0.000 0.507 171 K N -1.168 119.260 120.400 0.047 0.000 2.395 171 K HA 0.731 5.051 4.320 0.001 0.000 0.245 171 K C -0.122 176.470 176.600 -0.013 0.000 1.017 171 K CA -1.137 55.184 56.287 0.056 0.000 0.852 171 K CB 1.840 34.395 32.500 0.091 0.000 1.311 171 K HN 0.095 nan 8.250 nan 0.000 0.452 172 I N 2.258 122.758 120.570 -0.117 0.000 2.336 172 I HA 0.238 4.408 4.170 0.001 0.000 0.292 172 I C -0.445 175.642 176.117 -0.049 0.000 0.991 172 I CA -0.719 60.444 61.300 -0.228 0.000 1.227 172 I CB 1.138 38.712 38.000 -0.709 0.000 1.366 172 I HN 0.308 nan 8.210 nan 0.000 0.466 173 L N 7.468 128.707 121.223 0.026 0.000 2.259 173 L HA 0.372 4.713 4.340 0.001 0.000 0.288 173 L C -0.714 176.262 176.870 0.177 0.000 1.051 173 L CA -0.757 54.162 54.840 0.132 0.000 0.824 173 L CB 1.114 43.203 42.059 0.049 0.000 1.206 173 L HN 0.479 nan 8.230 nan 0.000 0.429 174 L N 6.192 127.598 121.223 0.304 0.000 2.305 174 L HA 0.370 4.710 4.340 0.001 0.000 0.281 174 L C -0.855 176.184 176.870 0.282 0.000 1.085 174 L CA 0.192 55.230 54.840 0.330 0.000 0.813 174 L CB 1.073 43.441 42.059 0.516 0.000 1.157 174 L HN 0.504 nan 8.230 nan 0.000 0.436 175 L N 5.242 126.620 121.223 0.258 0.000 2.356 175 L HA 0.391 4.732 4.340 0.001 0.000 0.264 175 L C 0.006 177.040 176.870 0.273 0.000 1.029 175 L CA -0.284 54.736 54.840 0.301 0.000 0.897 175 L CB 1.110 43.419 42.059 0.417 0.000 1.256 175 L HN 0.630 nan 8.230 nan 0.000 0.444 176 S N 2.302 118.148 115.700 0.242 0.000 2.548 176 S HA 0.207 4.678 4.470 0.001 0.000 0.277 176 S C -0.063 174.656 174.600 0.198 0.000 1.315 176 S CA -0.176 58.141 58.200 0.196 0.000 1.050 176 S CB 0.982 64.284 63.200 0.169 0.000 0.918 176 S HN 0.522 nan 8.310 nan 0.000 0.497 177 E N 3.192 123.460 120.200 0.112 0.000 2.316 177 E HA 0.335 4.686 4.350 0.001 0.000 0.254 177 E C -0.980 175.619 176.600 -0.001 0.000 0.902 177 E CA -0.520 55.921 56.400 0.067 0.000 0.801 177 E CB 0.325 29.973 29.700 -0.086 0.000 1.270 177 E HN 0.914 nan 8.360 nan 0.000 0.414 178 N N 2.164 120.888 118.700 0.040 0.000 3.179 178 N HA 0.027 4.768 4.740 0.001 0.000 0.250 178 N C 0.629 176.190 175.510 0.085 0.000 1.507 178 N CA -0.791 52.268 53.050 0.016 0.000 0.883 178 N CB 0.726 39.258 38.487 0.075 0.000 1.435 178 N HN 0.389 nan 8.380 nan 0.000 0.532 179 H N 0.108 119.165 119.070 -0.022 0.000 2.390 179 H HA -0.166 4.391 4.556 0.001 0.000 0.298 179 H C 1.635 176.968 175.328 0.007 0.000 1.106 179 H CA 2.828 58.872 56.048 -0.007 0.000 1.297 179 H CB 0.152 29.910 29.762 -0.008 0.000 1.375 179 H HN 0.758 nan 8.280 nan 0.000 0.509 180 T N -1.321 113.184 114.554 -0.081 0.000 2.897 180 T HA -0.147 4.203 4.350 0.001 0.000 0.271 180 T C 1.343 175.995 174.700 -0.079 0.000 1.084 180 T CA 1.336 63.349 62.100 -0.145 0.000 1.123 180 T CB -0.237 68.573 68.868 -0.098 0.000 0.865 180 T HN 0.318 nan 8.240 nan 0.000 0.496 181 K N 0.760 121.152 120.400 -0.013 0.000 3.130 181 K HA -0.188 4.132 4.320 0.001 0.000 0.282 181 K C -0.102 176.512 176.600 0.023 0.000 1.145 181 K CA 1.552 57.852 56.287 0.021 0.000 0.831 181 K CB -1.606 30.898 32.500 0.008 0.000 1.226 181 K HN 0.930 nan 8.250 nan 0.000 0.478 182 K N -1.414 118.998 120.400 0.021 0.000 2.433 182 K HA 0.660 4.981 4.320 0.001 0.000 0.252 182 K C -2.843 173.787 176.600 0.050 0.000 1.015 182 K CA -1.942 54.361 56.287 0.027 0.000 0.860 182 K CB 2.112 34.614 32.500 0.003 0.000 1.359 182 K HN -0.206 nan 8.250 nan 0.000 0.452 183 P HA 0.053 nan 4.420 nan 0.000 0.277 183 P C -0.629 176.716 177.300 0.075 0.000 1.240 183 P CA -0.638 62.516 63.100 0.090 0.000 0.798 183 P CB 0.636 32.395 31.700 0.098 0.000 0.979 184 L N 3.593 124.873 121.223 0.094 0.000 2.530 184 L HA 0.073 4.413 4.340 0.001 0.000 0.273 184 L C -0.601 176.331 176.870 0.104 0.000 1.141 184 L CA 0.257 55.127 54.840 0.048 0.000 0.905 184 L CB -0.402 41.663 42.059 0.009 0.000 1.202 184 L HN 0.044 nan 8.230 nan 0.000 0.473 185 V N 7.775 127.722 119.914 0.055 0.000 2.311 185 V HA 0.376 4.497 4.120 0.001 0.000 0.275 185 V C 0.310 176.443 176.094 0.066 0.000 1.022 185 V CA -0.376 61.984 62.300 0.099 0.000 0.830 185 V CB 0.770 32.630 31.823 0.062 0.000 1.012 185 V HN 0.566 nan 8.190 nan 0.000 0.452 186 I N 5.252 125.900 120.570 0.130 0.000 2.339 186 I HA 0.396 4.566 4.170 0.001 0.000 0.290 186 I C 0.848 177.045 176.117 0.133 0.000 0.994 186 I CA -0.013 61.306 61.300 0.033 0.000 1.191 186 I CB 1.034 38.898 38.000 -0.227 0.000 1.343 186 I HN 0.847 nan 8.210 nan 0.000 0.458 187 N N 3.443 122.185 118.700 0.071 0.000 1.298 187 N HA -0.299 4.442 4.740 0.001 0.000 0.150 187 N C 0.935 176.482 175.510 0.062 0.000 0.831 187 N CA 1.856 54.944 53.050 0.064 0.000 0.997 187 N CB -0.773 37.759 38.487 0.075 0.000 1.257 187 N HN 0.688 nan 8.380 nan 0.000 0.511 188 S N 0.595 116.326 115.700 0.053 0.000 2.524 188 S HA 0.276 4.747 4.470 0.001 0.000 0.215 188 S C 0.559 175.174 174.600 0.024 0.000 0.986 188 S CA -0.190 58.029 58.200 0.031 0.000 0.911 188 S CB 0.366 63.574 63.200 0.013 0.000 0.805 188 S HN 0.385 nan 8.310 nan 0.000 0.501 189 R N 2.011 122.540 120.500 0.048 0.000 2.428 189 R HA 0.459 4.799 4.340 0.001 0.000 0.294 189 R C -0.566 175.773 176.300 0.065 0.000 1.000 189 R CA -0.370 55.724 56.100 -0.011 0.000 0.960 189 R CB 0.940 31.170 30.300 -0.117 0.000 1.076 189 R HN 0.255 nan 8.270 nan 0.000 0.475 190 K N 2.618 123.004 120.400 -0.024 0.000 2.281 190 K HA 0.252 4.572 4.320 0.001 0.000 0.272 190 K C -0.913 175.690 176.600 0.004 0.000 1.048 190 K CA -0.384 55.936 56.287 0.055 0.000 0.898 190 K CB 0.427 32.939 32.500 0.021 0.000 1.128 190 K HN 0.250 nan 8.250 nan 0.000 0.460 191 F N 3.982 123.932 119.950 0.001 0.000 2.434 191 F HA 0.209 4.737 4.527 0.000 0.000 0.358 191 F C 1.428 177.309 175.800 0.135 0.000 1.136 191 F CA 1.102 59.130 58.000 0.046 0.000 1.157 191 F CB 0.518 39.500 39.000 -0.031 0.000 1.167 191 F HN 0.970 nan 8.300 nan 0.000 0.539 192 G N 4.305 113.268 108.800 0.271 0.000 2.583 192 G HA2 -0.256 3.705 3.960 0.001 0.000 0.292 192 G HA3 -0.256 3.705 3.960 0.001 0.000 0.292 192 G C -0.314 174.736 174.900 0.250 0.000 1.203 192 G CA 0.380 45.681 45.100 0.335 0.000 0.987 192 G HN 0.777 nan 8.290 nan 0.000 0.554 193 M N -2.126 117.611 119.600 0.229 0.000 2.813 193 M HA 0.669 5.149 4.480 0.001 0.000 0.270 193 M C -0.542 175.862 176.300 0.173 0.000 1.267 193 M CA -0.843 54.561 55.300 0.173 0.000 0.822 193 M CB 1.862 34.550 32.600 0.147 0.000 1.671 193 M HN 0.740 nan 8.290 nan 0.000 0.468 194 Q N 1.356 121.238 119.800 0.137 0.000 2.288 194 Q HA 0.327 4.668 4.340 0.001 0.000 0.254 194 Q C -1.660 174.442 176.000 0.169 0.000 0.932 194 Q CA -0.386 55.506 55.803 0.148 0.000 0.902 194 Q CB 1.017 29.815 28.738 0.100 0.000 1.203 194 Q HN 0.645 nan 8.270 nan 0.000 0.415 195 F N 3.418 123.418 119.950 0.082 0.000 2.506 195 F HA 0.333 4.861 4.527 0.000 0.000 0.371 195 F C 1.106 176.942 175.800 0.060 0.000 1.078 195 F CA 1.518 59.568 58.000 0.084 0.000 1.195 195 F CB 0.403 39.461 39.000 0.096 0.000 1.099 195 F HN 0.835 nan 8.300 nan 0.000 0.548 196 G N 3.667 112.184 108.800 -0.471 0.000 2.159 196 G HA2 -0.100 3.861 3.960 0.001 0.000 0.227 196 G HA3 -0.100 3.861 3.960 0.001 0.000 0.227 196 G C 0.239 175.051 174.900 -0.146 0.000 0.986 196 G CA -0.187 44.722 45.100 -0.318 0.000 0.651 196 G HN 1.229 nan 8.290 nan 0.000 0.523 197 A N 0.952 123.711 122.820 -0.103 0.000 2.448 197 A HA 0.623 4.944 4.320 0.001 0.000 0.239 197 A C 0.208 177.743 177.584 -0.082 0.000 1.080 197 A CA 0.003 52.008 52.037 -0.053 0.000 0.779 197 A CB 0.347 19.337 19.000 -0.016 0.000 1.026 197 A HN 0.194 nan 8.150 nan 0.000 0.499 198 P HA -0.155 nan 4.420 nan 0.000 0.226 198 P C 0.385 177.635 177.300 -0.083 0.000 1.146 198 P CA 1.327 64.387 63.100 -0.066 0.000 0.773 198 P CB -0.135 31.541 31.700 -0.039 0.000 0.772 199 N N 0.174 118.827 118.700 -0.078 0.000 2.322 199 N HA -0.048 4.692 4.740 0.001 0.000 0.194 199 N C 0.346 175.774 175.510 -0.136 0.000 1.126 199 N CA -0.042 52.958 53.050 -0.083 0.000 0.845 199 N CB -0.286 38.177 38.487 -0.041 0.000 0.976 199 N HN 0.358 nan 8.380 nan 0.000 0.475 200 Q N -0.550 119.136 119.800 -0.190 0.000 2.305 200 Q HA 0.509 4.849 4.340 0.001 0.000 0.271 200 Q C -1.618 174.165 176.000 -0.362 0.000 1.046 200 Q CA -0.986 54.653 55.803 -0.274 0.000 0.798 200 Q CB 2.071 30.675 28.738 -0.224 0.000 1.286 200 Q HN -0.141 nan 8.270 nan 0.000 0.435 201 V N 4.332 123.907 119.914 -0.564 0.000 2.370 201 V HA 0.451 4.571 4.120 0.001 0.000 0.279 201 V C -0.135 175.752 176.094 -0.344 0.000 1.029 201 V CA -0.446 61.523 62.300 -0.552 0.000 0.870 201 V CB 0.971 32.191 31.823 -1.007 0.000 0.984 201 V HN 0.712 nan 8.190 nan 0.000 0.451 202 I N 4.626 125.085 120.570 -0.185 0.000 2.406 202 I HA 0.421 4.592 4.170 0.001 0.000 0.290 202 I C -0.218 175.928 176.117 0.049 0.000 0.999 202 I CA -0.431 60.837 61.300 -0.053 0.000 1.124 202 I CB 1.799 39.754 38.000 -0.075 0.000 1.289 202 I HN 0.499 nan 8.210 nan 0.000 0.441 203 Q N 6.008 125.888 119.800 0.133 0.000 2.394 203 Q HA 0.243 4.583 4.340 0.001 0.000 0.259 203 Q C -1.556 174.588 176.000 0.240 0.000 1.021 203 Q CA -0.178 55.712 55.803 0.145 0.000 0.805 203 Q CB 1.416 30.232 28.738 0.130 0.000 1.226 203 Q HN 0.630 nan 8.270 nan 0.000 0.476 204 D N 3.364 123.858 120.400 0.158 0.000 2.879 204 D HA 0.083 4.723 4.640 0.001 0.000 0.351 204 D C -1.108 175.250 176.300 0.096 0.000 1.239 204 D CA -0.297 53.752 54.000 0.081 0.000 0.771 204 D CB 0.374 41.186 40.800 0.020 0.000 1.176 204 D HN 0.359 nan 8.370 nan 0.000 0.496 205 D N 0.742 121.170 120.400 0.047 0.000 2.517 205 D HA -0.005 4.636 4.640 0.001 0.000 0.220 205 D C 0.802 177.058 176.300 -0.073 0.000 1.158 205 D CA -0.383 53.594 54.000 -0.037 0.000 0.992 205 D CB -0.188 40.591 40.800 -0.035 0.000 1.058 205 D HN 0.468 nan 8.370 nan 0.000 0.516 206 Y N 1.369 121.598 120.300 -0.119 0.000 2.436 206 Y HA 0.240 4.790 4.550 0.001 0.000 0.288 206 Y C 0.881 176.716 175.900 -0.108 0.000 1.112 206 Y CA -0.464 57.540 58.100 -0.159 0.000 1.220 206 Y CB -0.698 37.663 38.460 -0.165 0.000 1.073 206 Y HN 0.044 nan 8.280 nan 0.000 0.552 207 N N 2.491 120.612 118.700 -0.964 0.000 2.484 207 N HA 0.108 4.849 4.740 0.001 0.000 0.295 207 N C 0.805 176.189 175.510 -0.209 0.000 1.240 207 N CA 0.848 53.544 53.050 -0.589 0.000 1.085 207 N CB -0.775 37.294 38.487 -0.696 0.000 1.465 207 N HN 0.710 nan 8.380 nan 0.000 0.496 208 G N 2.919 111.686 108.800 -0.054 0.000 2.393 208 G HA2 -0.233 3.728 3.960 0.001 0.000 0.299 208 G HA3 -0.233 3.728 3.960 0.001 0.000 0.299 208 G C -2.092 172.853 174.900 0.074 0.000 0.990 208 G CA -0.108 45.040 45.100 0.080 0.000 1.118 208 G HN 0.557 nan 8.290 nan 0.000 0.513 209 P HA 0.494 nan 4.420 nan 0.000 0.281 209 P C 0.492 177.885 177.300 0.155 0.000 1.264 209 P CA -0.093 63.042 63.100 0.058 0.000 0.824 209 P CB 1.267 32.973 31.700 0.010 0.000 1.092 210 S N -0.048 115.698 115.700 0.077 0.000 2.585 210 S HA 0.088 4.558 4.470 0.001 0.000 0.273 210 S C 1.460 176.130 174.600 0.116 0.000 1.339 210 S CA -0.611 57.613 58.200 0.041 0.000 1.028 210 S CB 0.166 63.359 63.200 -0.012 0.000 0.906 210 S HN 0.214 nan 8.310 nan 0.000 0.528 211 V N 2.334 122.295 119.914 0.078 0.000 2.287 211 V HA -0.169 3.952 4.120 0.001 0.000 0.248 211 V C 2.828 179.002 176.094 0.135 0.000 1.053 211 V CA 1.922 64.311 62.300 0.148 0.000 1.027 211 V CB -0.882 30.979 31.823 0.063 0.000 0.646 211 V HN 0.860 nan 8.190 nan 0.000 0.447 212 K N -0.044 120.401 120.400 0.075 0.000 2.032 212 K HA -0.169 4.152 4.320 0.001 0.000 0.209 212 K C 2.260 178.931 176.600 0.117 0.000 1.048 212 K CA 2.103 58.447 56.287 0.095 0.000 0.927 212 K CB -0.674 31.851 32.500 0.042 0.000 0.712 212 K HN 0.547 nan 8.250 nan 0.000 0.441 213 T N 1.142 115.742 114.554 0.076 0.000 2.708 213 T HA -0.147 4.204 4.350 0.001 0.000 0.266 213 T C 1.878 176.617 174.700 0.065 0.000 1.037 213 T CA 1.645 63.777 62.100 0.052 0.000 1.146 213 T CB -0.150 68.736 68.868 0.030 0.000 0.865 213 T HN 0.111 nan 8.240 nan 0.000 0.435 214 K N 0.977 121.438 120.400 0.102 0.000 2.063 214 K HA -0.072 4.248 4.320 0.001 0.000 0.208 214 K C 1.820 178.496 176.600 0.127 0.000 1.048 214 K CA 1.248 57.597 56.287 0.103 0.000 0.928 214 K CB -0.816 31.768 32.500 0.139 0.000 0.713 214 K HN 0.284 nan 8.250 nan 0.000 0.442 215 F N 1.261 121.212 119.950 0.002 0.000 2.171 215 F HA -0.071 4.457 4.527 0.001 0.000 0.300 215 F C 1.736 177.479 175.800 -0.095 0.000 1.090 215 F CA 1.563 59.538 58.000 -0.043 0.000 1.293 215 F CB -0.146 38.830 39.000 -0.040 0.000 1.013 215 F HN -0.005 nan 8.300 nan 0.000 0.486 216 K N 0.099 120.428 120.400 -0.118 0.000 2.057 216 K HA -0.193 4.128 4.320 0.001 0.000 0.207 216 K C 1.992 178.465 176.600 -0.212 0.000 1.049 216 K CA 1.941 58.102 56.287 -0.211 0.000 0.931 216 K CB -0.199 32.254 32.500 -0.079 0.000 0.714 216 K HN 0.357 nan 8.250 nan 0.000 0.440 217 E N 0.345 120.476 120.200 -0.115 0.000 2.150 217 E HA -0.140 4.210 4.350 0.001 0.000 0.193 217 E C 1.964 178.511 176.600 -0.088 0.000 0.985 217 E CA 0.836 57.195 56.400 -0.068 0.000 0.814 217 E CB -0.001 29.690 29.700 -0.015 0.000 0.752 217 E HN 0.288 nan 8.360 nan 0.000 0.466 218 I N 0.499 120.981 120.570 -0.146 0.000 2.163 218 I HA -0.240 3.930 4.170 0.001 0.000 0.240 218 I C 2.324 178.281 176.117 -0.267 0.000 1.081 218 I CA 0.782 61.994 61.300 -0.146 0.000 1.353 218 I CB -0.180 37.750 38.000 -0.116 0.000 1.054 218 I HN -0.016 nan 8.210 nan 0.000 0.407 219 V N 0.472 120.036 119.914 -0.583 0.000 2.343 219 V HA -0.306 3.815 4.120 0.001 0.000 0.247 219 V C 2.423 178.363 176.094 -0.257 0.000 1.051 219 V CA 1.835 63.690 62.300 -0.741 0.000 1.036 219 V CB -0.709 30.421 31.823 -1.155 0.000 0.654 219 V HN 0.474 nan 8.190 nan 0.000 0.451 220 Q N -0.547 119.148 119.800 -0.175 0.000 2.079 220 Q HA -0.175 4.166 4.340 0.001 0.000 0.200 220 Q C 2.353 178.408 176.000 0.091 0.000 0.974 220 Q CA 2.047 57.851 55.803 0.001 0.000 0.840 220 Q CB -0.361 28.369 28.738 -0.013 0.000 0.898 220 Q HN 0.619 nan 8.270 nan 0.000 0.430 221 T N 0.793 115.370 114.554 0.039 0.000 2.821 221 T HA -0.108 4.242 4.350 0.001 0.000 0.267 221 T C 1.857 176.527 174.700 -0.050 0.000 1.046 221 T CA 1.125 63.270 62.100 0.076 0.000 1.139 221 T CB -0.176 68.770 68.868 0.130 0.000 0.871 221 T HN 0.364 nan 8.240 nan 0.000 0.454 222 A N 0.543 123.360 122.820 -0.004 0.000 1.929 222 A HA -0.026 4.295 4.320 0.001 0.000 0.216 222 A C 2.064 179.635 177.584 -0.021 0.000 1.176 222 A CA 1.232 53.271 52.037 0.003 0.000 0.628 222 A CB -0.873 18.268 19.000 0.236 0.000 0.816 222 A HN 0.593 nan 8.150 nan 0.000 0.444 223 Y N 0.676 120.956 120.300 -0.034 0.000 2.145 223 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 223 Y C 2.381 178.201 175.900 -0.132 0.000 1.145 223 Y CA 2.288 60.366 58.100 -0.037 0.000 1.148 223 Y CB -0.532 37.929 38.460 0.001 0.000 0.981 223 Y HN 0.414 nan 8.280 nan 0.000 0.507 224 Q N -0.043 119.544 119.800 -0.355 0.000 2.124 224 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 224 Q C 2.502 178.090 176.000 -0.687 0.000 0.977 224 Q CA 1.218 56.749 55.803 -0.453 0.000 0.850 224 Q CB -0.347 28.341 28.738 -0.084 0.000 0.901 224 Q HN 0.639 nan 8.270 nan 0.000 0.429 225 A N 1.180 123.358 122.820 -1.071 0.000 1.933 225 A HA -0.217 4.104 4.320 0.001 0.000 0.218 225 A C 2.283 179.513 177.584 -0.590 0.000 1.175 225 A CA 1.827 53.018 52.037 -1.410 0.000 0.628 225 A CB -0.610 17.706 19.000 -1.141 0.000 0.814 225 A HN 0.471 nan 8.150 nan 0.000 0.444 226 S N 0.094 115.546 115.700 -0.414 0.000 2.383 226 S HA -0.144 4.326 4.470 0.001 0.000 0.227 226 S C 1.743 176.205 174.600 -0.230 0.000 1.026 226 S CA 1.376 59.421 58.200 -0.258 0.000 0.981 226 S CB -0.347 62.734 63.200 -0.197 0.000 0.818 226 S HN 0.637 nan 8.310 nan 0.000 0.472 227 K N 1.527 121.747 120.400 -0.299 0.000 2.296 227 K HA 0.305 4.625 4.320 0.001 0.000 0.200 227 K C 0.908 177.431 176.600 -0.129 0.000 1.048 227 K CA 0.715 56.871 56.287 -0.219 0.000 0.966 227 K CB -0.136 32.192 32.500 -0.288 0.000 0.754 227 K HN 0.507 nan 8.250 nan 0.000 0.466 228 A N 0.978 123.730 122.820 -0.112 0.000 2.281 228 A HA 0.311 4.631 4.320 0.001 0.000 0.329 228 A C -0.334 177.257 177.584 0.013 0.000 1.122 228 A CA -0.577 51.460 52.037 -0.000 0.000 0.850 228 A CB 0.846 19.928 19.000 0.136 0.000 1.207 228 A HN 0.101 nan 8.150 nan 0.000 0.495 229 D N -0.790 119.632 120.400 0.037 0.000 2.523 229 D HA -0.004 4.637 4.640 0.001 0.000 0.269 229 D C -0.177 176.144 176.300 0.035 0.000 1.374 229 D CA 0.093 54.110 54.000 0.028 0.000 0.820 229 D CB 0.344 41.144 40.800 -0.001 0.000 1.211 229 D HN 0.681 nan 8.370 nan 0.000 0.502 230 N N 0.548 119.275 118.700 0.046 0.000 2.187 230 N HA 0.066 4.807 4.740 0.001 0.000 0.212 230 N C 0.118 175.639 175.510 0.019 0.000 1.152 230 N CA -0.087 52.979 53.050 0.026 0.000 0.872 230 N CB 1.211 39.707 38.487 0.015 0.000 1.025 230 N HN 0.002 nan 8.380 nan 0.000 0.514 231 K N 0.424 120.852 120.400 0.046 0.000 2.508 231 K HA 0.448 4.769 4.320 0.001 0.000 0.260 231 K C -1.050 175.556 176.600 0.010 0.000 0.949 231 K CA -0.662 55.610 56.287 -0.025 0.000 0.834 231 K CB 2.753 35.175 32.500 -0.130 0.000 1.365 231 K HN -0.093 nan 8.250 nan 0.000 0.437 232 L N 2.638 123.812 121.223 -0.081 0.000 2.276 232 L HA 0.395 4.736 4.340 0.001 0.000 0.286 232 L C -0.948 175.837 176.870 -0.143 0.000 1.061 232 L CA -0.555 54.271 54.840 -0.024 0.000 0.807 232 L CB 0.328 42.372 42.059 -0.025 0.000 1.177 232 L HN 0.428 nan 8.230 nan 0.000 0.429 233 F N 4.465 124.381 119.950 -0.056 0.000 2.385 233 F HA 0.302 4.830 4.527 0.002 0.000 0.360 233 F C -0.073 175.665 175.800 -0.103 0.000 1.122 233 F CA -0.530 57.430 58.000 -0.067 0.000 1.090 233 F CB 1.109 40.079 39.000 -0.050 0.000 1.150 233 F HN 0.145 nan 8.300 nan 0.000 0.472 234 L N 4.408 125.617 121.223 -0.023 0.000 2.287 234 L HA 0.267 4.607 4.340 0.001 0.000 0.280 234 L C -0.263 176.569 176.870 -0.064 0.000 1.055 234 L CA -0.236 54.526 54.840 -0.130 0.000 0.863 234 L CB 0.412 42.406 42.059 -0.109 0.000 1.245 234 L HN 0.511 nan 8.230 nan 0.000 0.432 235 N N 2.103 120.754 118.700 -0.082 0.000 2.527 235 N HA 0.150 4.890 4.740 0.001 0.000 0.236 235 N C -0.458 175.007 175.510 -0.076 0.000 0.999 235 N CA -0.420 52.628 53.050 -0.004 0.000 0.935 235 N CB 0.279 38.791 38.487 0.042 0.000 1.132 235 N HN 0.365 nan 8.380 nan 0.000 0.511 236 H N 3.837 122.927 119.070 0.032 0.000 2.878 236 H HA 0.157 4.714 4.556 0.001 0.000 0.290 236 H C 1.246 176.583 175.328 0.014 0.000 1.065 236 H CA -0.293 55.766 56.048 0.019 0.000 1.477 236 H CB 0.991 30.758 29.762 0.009 0.000 1.484 236 H HN 0.449 nan 8.280 nan 0.000 0.504 237 I N 1.221 121.860 120.570 0.116 0.000 3.226 237 I HA -0.055 4.115 4.170 0.001 0.000 0.277 237 I C 0.903 177.070 176.117 0.083 0.000 1.243 237 I CA 0.377 61.745 61.300 0.113 0.000 1.459 237 I CB -0.849 37.227 38.000 0.128 0.000 1.093 237 I HN 0.453 nan 8.210 nan 0.000 0.453 238 S N 1.640 117.363 115.700 0.038 0.000 2.593 238 S HA 0.700 5.170 4.470 0.001 0.000 0.269 238 S C 0.002 174.478 174.600 -0.207 0.000 1.334 238 S CA -0.191 57.955 58.200 -0.091 0.000 1.015 238 S CB 2.103 65.115 63.200 -0.314 0.000 0.912 238 S HN 0.389 nan 8.310 nan 0.000 0.541 239 A N 1.043 123.698 122.820 -0.275 0.000 2.522 239 A HA 0.755 5.076 4.320 0.001 0.000 0.291 239 A C -0.452 176.960 177.584 -0.287 0.000 1.039 239 A CA -0.647 51.148 52.037 -0.403 0.000 0.643 239 A CB 0.669 19.180 19.000 -0.815 0.000 1.310 239 A HN 1.444 nan 8.150 nan 0.000 0.436 240 T N -0.798 113.718 114.554 -0.063 0.000 2.816 240 T HA 0.939 5.290 4.350 0.001 0.000 0.299 240 T C -0.239 174.660 174.700 0.332 0.000 1.230 240 T CA -0.133 62.127 62.100 0.267 0.000 1.007 240 T CB 1.327 70.351 68.868 0.261 0.000 1.289 240 T HN 2.361 nan 8.240 nan 0.000 0.508 241 S N -0.528 115.402 115.700 0.383 0.000 2.636 241 S HA 0.483 4.954 4.470 0.001 0.000 0.268 241 S C 0.382 175.109 174.600 0.212 0.000 1.159 241 S CA -1.122 57.245 58.200 0.279 0.000 0.815 241 S CB 0.420 63.815 63.200 0.324 0.000 1.130 241 S HN 0.620 nan 8.310 nan 0.000 0.471 242 L N 0.794 122.104 121.223 0.145 0.000 2.201 242 L HA 0.049 4.390 4.340 0.001 0.000 0.212 242 L C 2.343 179.279 176.870 0.109 0.000 1.105 242 L CA 1.607 56.512 54.840 0.109 0.000 0.775 242 L CB -0.715 41.389 42.059 0.074 0.000 0.913 242 L HN 1.017 nan 8.230 nan 0.000 0.440 243 T N -5.050 109.583 114.554 0.131 0.000 3.044 243 T HA 0.184 4.535 4.350 0.001 0.000 0.260 243 T C -0.037 174.817 174.700 0.257 0.000 1.019 243 T CA -0.208 61.974 62.100 0.136 0.000 0.921 243 T CB 0.155 69.072 68.868 0.081 0.000 1.053 243 T HN -0.089 nan 8.240 nan 0.000 0.533 244 F N 3.347 123.300 119.950 0.005 0.000 2.562 244 F HA 0.524 5.052 4.527 0.001 0.000 0.319 244 F C 0.321 176.170 175.800 0.081 0.000 1.154 244 F CA -1.381 56.577 58.000 -0.071 0.000 0.931 244 F CB 1.919 40.719 39.000 -0.333 0.000 1.198 244 F HN 0.167 nan 8.300 nan 0.000 0.444 245 T N 2.538 117.055 114.554 -0.062 0.000 2.849 245 T HA 0.340 4.690 4.350 0.001 0.000 0.284 245 T C -2.102 172.697 174.700 0.165 0.000 1.004 245 T CA -1.683 60.449 62.100 0.053 0.000 1.021 245 T CB 1.537 70.385 68.868 -0.032 0.000 1.013 245 T HN 0.295 nan 8.240 nan 0.000 0.527 246 P HA -0.087 nan 4.420 nan 0.000 0.216 246 P C 1.673 179.197 177.300 0.373 0.000 1.150 246 P CA 0.848 64.174 63.100 0.377 0.000 0.837 246 P CB 0.032 31.967 31.700 0.392 0.000 0.786 247 R N 0.244 120.877 120.500 0.222 0.000 2.096 247 R HA -0.155 4.186 4.340 0.001 0.000 0.235 247 R C 2.196 178.367 176.300 -0.214 0.000 1.127 247 R CA 1.768 57.746 56.100 -0.203 0.000 0.968 247 R CB -1.037 28.985 30.300 -0.463 0.000 0.861 247 R HN 0.213 nan 8.270 nan 0.000 0.440 248 Q N -1.424 118.191 119.800 -0.308 0.000 2.079 248 Q HA -0.158 4.183 4.340 0.001 0.000 0.200 248 Q C 1.833 177.572 176.000 -0.434 0.000 0.974 248 Q CA 1.644 57.075 55.803 -0.619 0.000 0.840 248 Q CB -0.175 27.743 28.738 -1.366 0.000 0.898 248 Q HN 0.401 nan 8.270 nan 0.000 0.430 249 Y N 0.479 120.669 120.300 -0.184 0.000 2.181 249 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 249 Y C 2.434 178.396 175.900 0.103 0.000 1.146 249 Y CA 1.207 59.378 58.100 0.118 0.000 1.164 249 Y CB -0.478 38.099 38.460 0.195 0.000 0.982 249 Y HN 0.140 nan 8.280 nan 0.000 0.515 250 A N -0.046 122.938 122.820 0.272 0.000 1.902 250 A HA -0.165 4.156 4.320 0.001 0.000 0.217 250 A C 2.419 180.078 177.584 0.126 0.000 1.181 250 A CA 1.876 54.050 52.037 0.227 0.000 0.623 250 A CB -1.293 17.903 19.000 0.326 0.000 0.818 250 A HN 0.405 nan 8.150 nan 0.000 0.443 251 A N -0.633 122.209 122.820 0.037 0.000 2.019 251 A HA 0.206 4.527 4.320 0.001 0.000 0.219 251 A C 2.337 179.928 177.584 0.013 0.000 1.164 251 A CA 2.028 54.058 52.037 -0.011 0.000 0.644 251 A CB -0.637 18.311 19.000 -0.088 0.000 0.805 251 A HN 0.966 nan 8.150 nan 0.000 0.449 252 A N -0.764 122.085 122.820 0.049 0.000 1.901 252 A HA 0.300 4.621 4.320 0.001 0.000 0.210 252 A C 2.077 179.683 177.584 0.038 0.000 1.208 252 A CA 0.941 53.010 52.037 0.053 0.000 0.644 252 A CB -0.350 18.722 19.000 0.119 0.000 0.863 252 A HN 0.388 nan 8.150 nan 0.000 0.454 253 L N -0.280 121.009 121.223 0.109 0.000 2.068 253 L HA -0.094 4.247 4.340 0.001 0.000 0.204 253 L C 2.232 179.165 176.870 0.105 0.000 1.076 253 L CA 0.839 55.744 54.840 0.109 0.000 0.753 253 L CB -0.631 41.558 42.059 0.215 0.000 0.910 253 L HN 0.269 nan 8.230 nan 0.000 0.439 254 N N 0.537 119.311 118.700 0.122 0.000 2.060 254 N HA -0.243 4.498 4.740 0.001 0.000 0.195 254 N C 1.585 177.151 175.510 0.093 0.000 1.028 254 N CA 1.479 54.600 53.050 0.119 0.000 0.861 254 N CB -0.585 37.973 38.487 0.119 0.000 1.029 254 N HN 0.323 nan 8.380 nan 0.000 0.428 255 N N 0.687 119.420 118.700 0.055 0.000 2.166 255 N HA -0.076 4.665 4.740 0.001 0.000 0.186 255 N C 1.386 176.915 175.510 0.032 0.000 1.019 255 N CA 0.895 53.966 53.050 0.036 0.000 0.856 255 N CB 0.032 38.525 38.487 0.009 0.000 0.993 255 N HN 0.391 nan 8.380 nan 0.000 0.426 256 K N 0.535 120.918 120.400 -0.030 0.000 2.057 256 K HA -0.040 4.281 4.320 0.001 0.000 0.206 256 K C 2.096 178.802 176.600 0.177 0.000 1.050 256 K CA 0.756 56.965 56.287 -0.130 0.000 0.935 256 K CB -0.042 32.080 32.500 -0.631 0.000 0.715 256 K HN -0.032 nan 8.250 nan 0.000 0.439 257 V N 1.683 121.766 119.914 0.281 0.000 2.358 257 V HA -0.240 3.881 4.120 0.001 0.000 0.246 257 V C 2.343 178.629 176.094 0.319 0.000 1.047 257 V CA 1.841 64.384 62.300 0.406 0.000 1.035 257 V CB -0.393 31.606 31.823 0.294 0.000 0.658 257 V HN 0.396 nan 8.190 nan 0.000 0.452 258 E N -0.102 120.214 120.200 0.193 0.000 2.085 258 E HA -0.301 4.049 4.350 0.001 0.000 0.194 258 E C 2.265 178.941 176.600 0.126 0.000 0.994 258 E CA 1.713 58.191 56.400 0.129 0.000 0.801 258 E CB -0.099 29.650 29.700 0.082 0.000 0.743 258 E HN 0.664 nan 8.360 nan 0.000 0.453 259 Q N -0.728 119.159 119.800 0.145 0.000 2.167 259 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 259 Q C 1.934 178.045 176.000 0.184 0.000 0.970 259 Q CA 1.169 57.050 55.803 0.129 0.000 0.855 259 Q CB -0.139 28.663 28.738 0.107 0.000 0.911 259 Q HN 0.342 nan 8.270 nan 0.000 0.438 260 F N 0.290 120.313 119.950 0.122 0.000 2.146 260 F HA -0.174 4.353 4.527 0.001 0.000 0.298 260 F C 1.812 177.653 175.800 0.067 0.000 1.096 260 F CA 0.996 59.071 58.000 0.125 0.000 1.275 260 F CB -0.230 38.890 39.000 0.200 0.000 1.008 260 F HN -0.208 nan 8.300 nan 0.000 0.480 261 V N 0.169 120.064 119.914 -0.031 0.000 2.427 261 V HA -0.254 3.866 4.120 0.001 0.000 0.248 261 V C 2.417 178.430 176.094 -0.136 0.000 1.051 261 V CA 1.311 63.517 62.300 -0.157 0.000 1.048 261 V CB -0.782 31.038 31.823 -0.004 0.000 0.666 261 V HN 0.302 nan 8.190 nan 0.000 0.456 262 L N 0.699 121.891 121.223 -0.053 0.000 2.046 262 L HA -0.179 4.161 4.340 0.001 0.000 0.208 262 L C 2.298 179.130 176.870 -0.064 0.000 1.077 262 L CA 1.946 56.762 54.840 -0.039 0.000 0.747 262 L CB -1.391 40.667 42.059 -0.002 0.000 0.896 262 L HN 0.475 nan 8.230 nan 0.000 0.432 263 N N -0.585 118.068 118.700 -0.079 0.000 2.058 263 N HA -0.198 4.542 4.740 0.001 0.000 0.191 263 N C 1.866 177.294 175.510 -0.136 0.000 1.037 263 N CA 1.111 54.112 53.050 -0.082 0.000 0.848 263 N CB 0.033 38.490 38.487 -0.050 0.000 1.021 263 N HN 0.172 nan 8.380 nan 0.000 0.422 264 L N 1.328 122.395 121.223 -0.261 0.000 2.187 264 L HA -0.088 4.253 4.340 0.001 0.000 0.213 264 L C 2.389 179.166 176.870 -0.154 0.000 1.100 264 L CA 1.404 56.088 54.840 -0.261 0.000 0.765 264 L CB -1.022 40.775 42.059 -0.436 0.000 0.904 264 L HN 0.197 nan 8.230 nan 0.000 0.437 265 T N -1.755 112.723 114.554 -0.127 0.000 2.867 265 T HA -0.112 4.238 4.350 0.001 0.000 0.268 265 T C 2.058 176.727 174.700 -0.052 0.000 1.057 265 T CA 1.414 63.468 62.100 -0.076 0.000 1.136 265 T CB -0.060 68.775 68.868 -0.055 0.000 0.874 265 T HN 0.314 nan 8.240 nan 0.000 0.466 266 S N 1.302 116.971 115.700 -0.052 0.000 2.383 266 S HA -0.042 4.429 4.470 0.001 0.000 0.227 266 S C 1.786 176.367 174.600 -0.032 0.000 1.026 266 S CA 0.724 58.904 58.200 -0.033 0.000 0.981 266 S CB -0.139 63.045 63.200 -0.027 0.000 0.818 266 S HN 0.424 nan 8.310 nan 0.000 0.472 267 E N 1.030 121.203 120.200 -0.045 0.000 2.512 267 E HA 0.051 4.402 4.350 0.001 0.000 0.195 267 E C -0.013 176.564 176.600 -0.037 0.000 1.083 267 E CA 0.149 56.526 56.400 -0.037 0.000 0.873 267 E CB -0.035 29.640 29.700 -0.042 0.000 0.897 267 E HN 0.209 nan 8.360 nan 0.000 0.514 268 K N -0.943 119.433 120.400 -0.040 0.000 3.281 268 K HA -0.132 4.188 4.320 0.001 0.000 0.295 268 K C -0.351 176.220 176.600 -0.048 0.000 1.233 268 K CA 0.336 56.601 56.287 -0.037 0.000 0.866 268 K CB -2.696 29.789 32.500 -0.025 0.000 1.265 268 K HN 0.017 nan 8.250 nan 0.000 0.482 269 V N 1.909 121.783 119.914 -0.066 0.000 2.385 269 V HA 0.301 4.422 4.120 0.001 0.000 0.269 269 V C 0.982 177.021 176.094 -0.090 0.000 1.043 269 V CA -0.248 62.005 62.300 -0.079 0.000 0.906 269 V CB 1.056 32.824 31.823 -0.093 0.000 0.995 269 V HN 0.177 nan 8.190 nan 0.000 0.467 270 R N 2.557 123.009 120.500 -0.081 0.000 2.960 270 R HA 0.751 5.091 4.340 0.001 0.000 0.249 270 R C 0.638 176.889 176.300 -0.081 0.000 1.192 270 R CA -0.563 55.491 56.100 -0.078 0.000 1.035 270 R CB 1.350 31.610 30.300 -0.067 0.000 1.234 270 R HN 0.898 nan 8.270 nan 0.000 0.493 271 G N 1.054 109.814 108.800 -0.066 0.000 2.353 271 G HA2 -0.210 3.751 3.960 0.001 0.000 0.294 271 G HA3 -0.210 3.751 3.960 0.001 0.000 0.294 271 G C 0.239 175.088 174.900 -0.086 0.000 1.077 271 G CA -0.032 45.033 45.100 -0.059 0.000 1.098 271 G HN 0.441 nan 8.290 nan 0.000 0.511 272 L N 0.055 121.234 121.223 -0.073 0.000 2.599 272 L HA 0.371 4.712 4.340 0.001 0.000 0.230 272 L C 1.913 178.743 176.870 -0.067 0.000 1.141 272 L CA 0.582 55.369 54.840 -0.087 0.000 0.877 272 L CB -0.735 41.297 42.059 -0.045 0.000 1.009 272 L HN 1.307 nan 8.230 nan 0.000 0.447 273 G N 0.981 109.771 108.800 -0.016 0.000 2.615 273 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 273 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 273 G C -0.387 174.537 174.900 0.039 0.000 1.339 273 G CA -0.651 44.481 45.100 0.052 0.000 0.884 273 G HN 0.078 nan 8.290 nan 0.000 0.559 274 I N 1.135 121.714 120.570 0.015 0.000 2.301 274 I HA 0.336 4.507 4.170 0.001 0.000 0.292 274 I C 0.444 176.496 176.117 -0.108 0.000 1.046 274 I CA -0.259 60.997 61.300 -0.073 0.000 1.282 274 I CB 0.769 38.627 38.000 -0.237 0.000 1.409 274 I HN 0.289 nan 8.210 nan 0.000 0.484 275 L N 7.965 129.157 121.223 -0.051 0.000 2.270 275 L HA 0.442 4.783 4.340 0.001 0.000 0.286 275 L C -0.132 176.713 176.870 -0.041 0.000 1.059 275 L CA -0.326 54.497 54.840 -0.029 0.000 0.839 275 L CB 0.298 42.373 42.059 0.028 0.000 1.221 275 L HN 0.520 nan 8.230 nan 0.000 0.431 276 I N 4.266 124.767 120.570 -0.116 0.000 2.301 276 I HA 0.305 4.476 4.170 0.001 0.000 0.292 276 I C 0.172 176.328 176.117 0.066 0.000 1.046 276 I CA 0.174 61.434 61.300 -0.068 0.000 1.282 276 I CB 0.758 38.561 38.000 -0.329 0.000 1.409 276 I HN 0.585 nan 8.210 nan 0.000 0.484 277 M N 4.535 124.212 119.600 0.129 0.000 2.777 277 M HA 0.485 4.966 4.480 0.001 0.000 0.307 277 M C -1.102 175.300 176.300 0.170 0.000 1.228 277 M CA -0.841 54.547 55.300 0.147 0.000 0.871 277 M CB 1.881 34.558 32.600 0.128 0.000 1.721 277 M HN 0.295 nan 8.290 nan 0.000 0.487 278 D N 0.434 120.936 120.400 0.171 0.000 2.256 278 D HA 0.429 5.069 4.640 0.001 0.000 0.246 278 D C -0.734 175.677 176.300 0.184 0.000 1.042 278 D CA -0.099 53.968 54.000 0.112 0.000 0.841 278 D CB 1.008 41.936 40.800 0.214 0.000 1.223 278 D HN 0.531 nan 8.370 nan 0.000 0.470 279 F N -0.277 119.748 119.950 0.125 0.000 3.004 279 F HA -0.191 4.336 4.527 0.001 0.000 0.264 279 F C -1.720 174.122 175.800 0.070 0.000 0.979 279 F CA -0.262 57.790 58.000 0.088 0.000 0.896 279 F CB -1.775 37.271 39.000 0.076 0.000 0.813 279 F HN 0.193 nan 8.300 nan 0.000 0.804 280 P HA 0.107 nan 4.420 nan 0.000 0.271 280 P C 0.129 177.492 177.300 0.103 0.000 1.216 280 P CA 0.175 63.350 63.100 0.126 0.000 0.771 280 P CB 0.932 32.684 31.700 0.087 0.000 0.864 281 E N 1.895 122.146 120.200 0.084 0.000 2.313 281 E HA 0.096 4.447 4.350 0.001 0.000 0.272 281 E C 1.175 177.796 176.600 0.034 0.000 1.038 281 E CA -0.655 55.781 56.400 0.059 0.000 0.863 281 E CB 1.028 30.757 29.700 0.049 0.000 1.060 281 E HN 0.350 nan 8.360 nan 0.000 0.402 282 K N 1.306 121.719 120.400 0.023 0.000 2.089 282 K HA -0.293 4.028 4.320 0.001 0.000 0.210 282 K C 2.017 178.616 176.600 -0.003 0.000 1.048 282 K CA 1.561 57.852 56.287 0.008 0.000 0.926 282 K CB -0.003 32.500 32.500 0.005 0.000 0.714 282 K HN 0.490 nan 8.250 nan 0.000 0.448 283 Q N 0.368 120.169 119.800 0.002 0.000 2.119 283 Q HA -0.131 4.209 4.340 0.001 0.000 0.201 283 Q C 1.680 177.676 176.000 -0.007 0.000 0.972 283 Q CA 1.669 57.469 55.803 -0.005 0.000 0.847 283 Q CB 0.095 28.833 28.738 0.001 0.000 0.903 283 Q HN 0.269 nan 8.270 nan 0.000 0.433 284 T N 1.201 115.760 114.554 0.008 0.000 2.708 284 T HA -0.119 4.232 4.350 0.001 0.000 0.266 284 T C 1.783 176.478 174.700 -0.009 0.000 1.037 284 T CA 1.391 63.500 62.100 0.014 0.000 1.146 284 T CB -0.180 68.712 68.868 0.040 0.000 0.865 284 T HN 0.283 nan 8.240 nan 0.000 0.435 285 I N 0.690 121.249 120.570 -0.018 0.000 2.286 285 I HA -0.174 3.997 4.170 0.001 0.000 0.248 285 I C 2.538 178.583 176.117 -0.120 0.000 1.115 285 I CA 1.320 62.588 61.300 -0.054 0.000 1.392 285 I CB -0.305 37.673 38.000 -0.036 0.000 1.065 285 I HN 0.183 nan 8.210 nan 0.000 0.418 286 K N 0.540 120.883 120.400 -0.095 0.000 2.097 286 K HA -0.123 4.198 4.320 0.001 0.000 0.205 286 K C 1.856 178.388 176.600 -0.113 0.000 1.050 286 K CA 1.207 57.422 56.287 -0.120 0.000 0.938 286 K CB -0.187 32.269 32.500 -0.074 0.000 0.718 286 K HN 0.298 nan 8.250 nan 0.000 0.442 287 N N 1.031 119.688 118.700 -0.072 0.000 2.270 287 N HA -0.068 4.672 4.740 0.001 0.000 0.181 287 N C 1.779 177.250 175.510 -0.065 0.000 1.016 287 N CA 0.928 53.947 53.050 -0.052 0.000 0.870 287 N CB -0.024 38.449 38.487 -0.022 0.000 0.979 287 N HN 0.197 nan 8.380 nan 0.000 0.431 288 I N 0.801 121.319 120.570 -0.086 0.000 2.286 288 I HA -0.163 4.007 4.170 0.001 0.000 0.245 288 I C 1.996 178.009 176.117 -0.173 0.000 1.104 288 I CA 0.730 61.971 61.300 -0.097 0.000 1.397 288 I CB -0.114 37.838 38.000 -0.080 0.000 1.072 288 I HN 0.014 nan 8.210 nan 0.000 0.417 289 I N 0.851 121.243 120.570 -0.297 0.000 2.226 289 I HA -0.290 3.881 4.170 0.001 0.000 0.245 289 I C 2.171 178.230 176.117 -0.097 0.000 1.100 289 I CA 1.494 62.511 61.300 -0.472 0.000 1.374 289 I CB -0.339 37.230 38.000 -0.719 0.000 1.057 289 I HN 0.138 nan 8.210 nan 0.000 0.413 290 K N 0.613 120.992 120.400 -0.035 0.000 2.585 290 K HA -0.149 4.172 4.320 0.001 0.000 0.194 290 K C 1.634 178.281 176.600 0.077 0.000 1.037 290 K CA 0.494 56.833 56.287 0.086 0.000 0.964 290 K CB -0.377 32.132 32.500 0.016 0.000 0.787 290 K HN 0.386 nan 8.250 nan 0.000 0.488 291 N N 1.224 119.927 118.700 0.006 0.000 2.457 291 N HA -0.073 4.668 4.740 0.001 0.000 0.180 291 N C -0.098 175.396 175.510 -0.026 0.000 1.050 291 N CA 0.322 53.359 53.050 -0.022 0.000 0.906 291 N CB 0.298 38.753 38.487 -0.054 0.000 0.968 291 N HN 0.215 nan 8.380 nan 0.000 0.445 292 N N 1.135 119.819 118.700 -0.028 0.000 2.445 292 N HA 0.046 4.787 4.740 0.001 0.000 0.264 292 N C -0.445 174.929 175.510 -0.228 0.000 1.227 292 N CA 0.006 52.964 53.050 -0.154 0.000 0.963 292 N CB 1.231 39.576 38.487 -0.238 0.000 1.188 292 N HN 0.083 nan 8.380 nan 0.000 0.491 293 K N 0.928 121.142 120.400 -0.309 0.000 2.185 293 K HA 0.366 4.687 4.320 0.001 0.000 0.269 293 K C -1.102 175.281 176.600 -0.363 0.000 0.987 293 K CA -0.268 55.900 56.287 -0.199 0.000 0.865 293 K CB 0.584 33.028 32.500 -0.093 0.000 1.090 293 K HN 0.302 nan 8.250 nan 0.000 0.450 294 F N 0.000 119.974 119.950 0.040 0.000 2.286 294 F HA 0.000 4.528 4.527 0.001 0.000 0.279 294 F CA 0.000 58.027 58.000 0.046 0.000 1.383 294 F CB 0.000 39.034 39.000 0.057 0.000 1.145 294 F HN 0.000 nan 8.300 nan 0.000 0.574