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 3keb_1_C DATA FIRST_RESID 2 DATA SEQUENCE EDFWVQYGDE XLPVIGDFPR KGDYLPSFXL VDDQKHDAAL ESFSHTPKLI DATA SEQUENCE VTLLSVDEDE HAGLLLLRET RRFLDSWPHL KLIVITVDSP SSLARARHEH DATA SEQUENCE GLPNIALLST LRXRDFHKRY GVLITEYPLS GYTSPAIILA DAANVVHYSE DATA SEQUENCE RLANTRDFFD FDAIEKLLQE GEQ 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.583 176.600 -0.029 0.000 1.382 2 E CA 0.000 56.326 56.400 -0.124 0.000 0.976 2 E CB 0.000 29.315 29.700 -0.642 0.000 0.812 3 D N -0.350 120.011 120.400 -0.066 0.000 2.392 3 D HA 0.247 4.887 4.640 -0.000 0.000 0.206 3 D C -0.076 176.301 176.300 0.128 0.000 1.046 3 D CA 0.624 54.649 54.000 0.042 0.000 0.865 3 D CB 0.915 41.741 40.800 0.043 0.000 0.969 3 D HN 0.131 nan 8.370 nan 0.000 0.509 4 F N -0.366 119.493 119.950 -0.151 0.000 2.672 4 F HA 0.377 4.904 4.527 -0.000 0.000 0.311 4 F C -2.071 173.593 175.800 -0.226 0.000 1.113 4 F CA -0.988 56.967 58.000 -0.074 0.000 0.996 4 F CB 1.147 40.093 39.000 -0.091 0.000 1.286 4 F HN -0.311 nan 8.300 nan 0.000 0.441 5 W N 4.939 125.952 121.300 -0.478 0.000 2.936 5 W HA 0.754 5.414 4.660 -0.000 0.000 0.338 5 W C -1.445 174.900 176.519 -0.290 0.000 1.121 5 W CA -1.148 56.055 57.345 -0.236 0.000 1.209 5 W CB 1.867 31.203 29.460 -0.207 0.000 1.420 5 W HN 0.404 nan 8.180 nan 0.000 0.516 6 V N 2.640 122.684 119.914 0.216 0.000 2.540 6 V HA 0.459 4.579 4.120 -0.000 0.000 0.302 6 V C -1.030 175.161 176.094 0.161 0.000 1.035 6 V CA -0.723 61.688 62.300 0.184 0.000 0.873 6 V CB 1.734 33.689 31.823 0.220 0.000 0.992 6 V HN 0.531 nan 8.190 nan 0.000 0.428 7 Q N 4.907 124.776 119.800 0.114 0.000 2.303 7 Q HA 0.376 4.716 4.340 -0.000 0.000 0.257 7 Q C -1.601 174.485 176.000 0.143 0.000 0.941 7 Q CA -0.195 55.665 55.803 0.096 0.000 0.931 7 Q CB 1.192 29.950 28.738 0.033 0.000 1.215 7 Q HN 0.769 nan 8.270 nan 0.000 0.437 8 Y N 5.650 125.931 120.300 -0.031 0.000 2.555 8 Y HA 0.538 5.087 4.550 -0.000 0.000 0.326 8 Y C 0.671 176.505 175.900 -0.109 0.000 0.984 8 Y CA 0.214 58.249 58.100 -0.108 0.000 1.298 8 Y CB 0.323 38.660 38.460 -0.203 0.000 1.094 8 Y HN 0.858 nan 8.280 nan 0.000 0.500 9 G N 4.735 113.390 108.800 -0.241 0.000 2.622 9 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.307 9 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.307 9 G C 0.651 175.476 174.900 -0.126 0.000 1.226 9 G CA 0.917 45.891 45.100 -0.211 0.000 0.997 9 G HN 0.625 nan 8.290 nan 0.000 0.551 10 D N 1.594 121.916 120.400 -0.130 0.000 2.340 10 D HA 0.208 4.848 4.640 -0.000 0.000 0.220 10 D C 1.070 177.349 176.300 -0.034 0.000 1.039 10 D CA 0.749 54.709 54.000 -0.067 0.000 0.866 10 D CB 0.039 40.808 40.800 -0.053 0.000 0.913 10 D HN 0.407 nan 8.370 nan 0.000 0.523 14 P HA 0.125 nan 4.420 nan 0.000 0.266 14 P C -0.927 176.234 177.300 -0.231 0.000 1.195 14 P CA -0.135 62.575 63.100 -0.650 0.000 0.768 14 P CB 0.752 32.080 31.700 -0.619 0.000 0.838 15 V N 4.858 124.676 119.914 -0.161 0.000 2.448 15 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 15 V C 0.333 176.392 176.094 -0.058 0.000 1.025 15 V CA -0.413 61.871 62.300 -0.026 0.000 0.859 15 V CB 1.331 33.215 31.823 0.102 0.000 0.988 15 V HN 0.379 nan 8.190 nan 0.000 0.431 16 I N 3.589 124.134 120.570 -0.042 0.000 2.530 16 I HA 0.892 5.062 4.170 -0.000 0.000 0.297 16 I C 0.607 176.714 176.117 -0.017 0.000 1.011 16 I CA -0.110 61.165 61.300 -0.041 0.000 1.107 16 I CB 1.944 39.921 38.000 -0.038 0.000 1.285 16 I HN 0.905 nan 8.210 nan 0.000 0.436 17 G N 4.380 113.169 108.800 -0.017 0.000 2.434 17 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.671 17 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.671 17 G C -1.764 173.132 174.900 -0.006 0.000 1.280 17 G CA -0.946 44.148 45.100 -0.010 0.000 0.975 17 G HN 0.500 nan 8.290 nan 0.000 0.510 18 D N 0.270 120.659 120.400 -0.017 0.000 2.373 18 D HA 0.488 5.128 4.640 -0.000 0.000 0.227 18 D C -0.367 175.922 176.300 -0.018 0.000 1.091 18 D CA -0.054 53.934 54.000 -0.020 0.000 0.840 18 D CB 1.182 41.952 40.800 -0.050 0.000 1.060 18 D HN 0.342 nan 8.370 nan 0.000 0.502 19 F N 3.963 123.819 119.950 -0.156 0.000 2.467 19 F HA 0.297 4.824 4.527 -0.000 0.000 0.362 19 F C -2.064 173.621 175.800 -0.190 0.000 1.090 19 F CA -2.281 55.606 58.000 -0.187 0.000 1.202 19 F CB 0.621 39.491 39.000 -0.217 0.000 1.113 19 F HN 0.109 nan 8.300 nan 0.000 0.541 20 P HA 0.095 nan 4.420 nan 0.000 0.266 20 P C -0.857 176.058 177.300 -0.642 0.000 1.195 20 P CA 0.136 62.853 63.100 -0.638 0.000 0.768 20 P CB 0.489 31.797 31.700 -0.654 0.000 0.838 21 R N 1.749 122.030 120.500 -0.365 0.000 2.873 21 R HA 0.404 4.744 4.340 -0.000 0.000 0.264 21 R C -0.032 176.125 176.300 -0.239 0.000 1.026 21 R CA -1.464 54.477 56.100 -0.265 0.000 1.002 21 R CB 0.390 30.593 30.300 -0.162 0.000 1.174 21 R HN 0.373 nan 8.270 nan 0.000 0.488 22 K N 0.213 120.492 120.400 -0.201 0.000 2.530 22 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 22 K C 0.837 177.317 176.600 -0.201 0.000 1.004 22 K CA 1.804 57.977 56.287 -0.190 0.000 1.071 22 K CB -0.047 32.370 32.500 -0.138 0.000 0.876 22 K HN 0.753 nan 8.250 nan 0.000 0.487 23 G N 2.939 111.581 108.800 -0.264 0.000 2.268 23 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.240 23 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.240 23 G C -0.307 174.441 174.900 -0.255 0.000 1.010 23 G CA 0.214 45.159 45.100 -0.258 0.000 0.618 23 G HN 0.710 nan 8.290 nan 0.000 0.516 24 D N 0.301 120.568 120.400 -0.221 0.000 2.399 24 D HA 0.444 5.084 4.640 -0.000 0.000 0.241 24 D C 0.467 176.623 176.300 -0.240 0.000 1.133 24 D CA 0.065 53.963 54.000 -0.170 0.000 0.890 24 D CB 0.241 40.935 40.800 -0.176 0.000 1.201 24 D HN 0.304 nan 8.370 nan 0.000 0.432 25 Y N 0.461 120.693 120.300 -0.112 0.000 2.346 25 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 25 Y C 0.862 176.692 175.900 -0.117 0.000 1.178 25 Y CA -0.591 57.454 58.100 -0.090 0.000 1.331 25 Y CB 0.511 38.929 38.460 -0.070 0.000 1.253 25 Y HN 0.095 nan 8.280 nan 0.000 0.529 26 L N 6.036 127.286 121.223 0.045 0.000 2.540 26 L HA 0.024 4.364 4.340 -0.000 0.000 0.276 26 L C -1.976 174.896 176.870 0.004 0.000 1.212 26 L CA -1.629 53.216 54.840 0.008 0.000 0.893 26 L CB -0.176 41.971 42.059 0.147 0.000 1.138 26 L HN 0.403 nan 8.230 nan 0.000 0.491 27 P HA 0.026 nan 4.420 nan 0.000 0.269 27 P C -0.435 176.972 177.300 0.177 0.000 1.209 27 P CA -0.402 62.671 63.100 -0.045 0.000 0.776 27 P CB 0.560 32.127 31.700 -0.223 0.000 0.876 28 S N 2.324 118.083 115.700 0.099 0.000 2.573 28 S HA 0.446 4.916 4.470 -0.000 0.000 0.277 28 S C -0.089 174.658 174.600 0.245 0.000 1.346 28 S CA -0.097 58.126 58.200 0.038 0.000 1.034 28 S CB -0.477 62.730 63.200 0.012 0.000 0.879 28 S HN 0.408 nan 8.310 nan 0.000 0.528 32 V N 0.624 120.537 119.914 -0.002 0.000 2.577 32 V HA 0.347 4.467 4.120 -0.000 0.000 0.303 32 V C -1.026 175.080 176.094 0.020 0.000 1.042 32 V CA -0.641 61.672 62.300 0.021 0.000 0.872 32 V CB 1.820 33.643 31.823 0.000 0.000 0.998 32 V HN 0.840 nan 8.190 nan 0.000 0.423 33 D N 2.832 123.271 120.400 0.066 0.000 2.433 33 D HA 0.072 4.712 4.640 -0.000 0.000 0.255 33 D C 0.991 177.323 176.300 0.054 0.000 1.226 33 D CA -0.332 53.713 54.000 0.074 0.000 1.015 33 D CB 0.528 41.403 40.800 0.124 0.000 1.091 33 D HN 0.605 nan 8.370 nan 0.000 0.527 34 D N -1.191 119.242 120.400 0.056 0.000 2.350 34 D HA -0.184 4.456 4.640 -0.000 0.000 0.216 34 D C 0.687 177.015 176.300 0.048 0.000 0.968 34 D CA 0.582 54.607 54.000 0.043 0.000 0.894 34 D CB -0.102 40.725 40.800 0.045 0.000 0.909 34 D HN 0.263 nan 8.370 nan 0.000 0.520 35 Q N 0.328 120.177 119.800 0.082 0.000 2.204 35 Q HA 0.127 4.466 4.340 -0.000 0.000 0.209 35 Q C 0.168 176.167 176.000 -0.001 0.000 0.861 35 Q CA -0.094 55.764 55.803 0.091 0.000 0.971 35 Q CB 0.539 29.399 28.738 0.203 0.000 1.095 35 Q HN 0.394 nan 8.270 nan 0.000 0.486 36 K N -0.242 120.142 120.400 -0.026 0.000 3.391 36 K HA -0.133 4.187 4.320 -0.000 0.000 0.307 36 K C -0.254 176.234 176.600 -0.188 0.000 1.304 36 K CA 0.506 56.728 56.287 -0.107 0.000 0.904 36 K CB -1.294 31.122 32.500 -0.139 0.000 1.293 36 K HN 0.378 nan 8.250 nan 0.000 0.470 37 H N 1.599 120.674 119.070 0.008 0.000 2.487 37 H HA 0.127 4.683 4.556 -0.000 0.000 0.333 37 H C 0.316 175.652 175.328 0.012 0.000 1.114 37 H CA -0.428 55.624 56.048 0.006 0.000 1.310 37 H CB 0.916 30.678 29.762 0.001 0.000 1.462 37 H HN 0.034 nan 8.280 nan 0.000 0.516 38 D N 1.236 121.716 120.400 0.132 0.000 2.488 38 D HA 0.222 4.862 4.640 -0.000 0.000 0.238 38 D C -0.094 176.261 176.300 0.092 0.000 1.138 38 D CA 0.362 54.418 54.000 0.093 0.000 0.873 38 D CB 0.802 41.644 40.800 0.070 0.000 1.183 38 D HN 0.558 nan 8.370 nan 0.000 0.458 39 A N 1.127 124.019 122.820 0.120 0.000 2.353 39 A HA 0.689 5.008 4.320 -0.000 0.000 0.299 39 A C -0.651 177.109 177.584 0.293 0.000 1.089 39 A CA -0.528 51.603 52.037 0.157 0.000 0.736 39 A CB 1.477 20.627 19.000 0.251 0.000 1.195 39 A HN 0.544 nan 8.150 nan 0.000 0.447 40 A N 1.512 124.418 122.820 0.143 0.000 2.387 40 A HA 0.742 5.061 4.320 -0.000 0.000 0.298 40 A C 0.792 178.285 177.584 -0.152 0.000 1.165 40 A CA -0.623 51.418 52.037 0.006 0.000 0.814 40 A CB 0.446 19.412 19.000 -0.058 0.000 1.357 40 A HN 0.942 nan 8.150 nan 0.000 0.443 41 L N -0.434 120.451 121.223 -0.562 0.000 2.042 41 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 41 L C 2.104 178.937 176.870 -0.062 0.000 1.076 41 L CA 1.952 56.601 54.840 -0.320 0.000 0.749 41 L CB -0.297 41.552 42.059 -0.351 0.000 0.893 41 L HN 0.918 nan 8.230 nan 0.000 0.432 42 E N -0.796 119.327 120.200 -0.129 0.000 2.409 42 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 42 E C 1.984 178.483 176.600 -0.170 0.000 1.024 42 E CA 0.757 57.087 56.400 -0.118 0.000 0.861 42 E CB -0.147 29.489 29.700 -0.107 0.000 0.788 42 E HN 0.290 nan 8.360 nan 0.000 0.521 43 S N 0.146 115.680 115.700 -0.276 0.000 2.474 43 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 43 S C 0.117 174.286 174.600 -0.719 0.000 0.997 43 S CA 0.625 58.498 58.200 -0.544 0.000 0.949 43 S CB -0.081 62.586 63.200 -0.889 0.000 0.766 43 S HN 0.210 nan 8.310 nan 0.000 0.517 44 F N 2.391 122.345 119.950 0.007 0.000 2.438 44 F HA 0.344 4.870 4.527 -0.000 0.000 0.315 44 F C 0.606 176.395 175.800 -0.018 0.000 1.258 44 F CA -1.117 56.899 58.000 0.026 0.000 1.180 44 F CB -0.037 39.006 39.000 0.072 0.000 1.412 44 F HN -0.067 nan 8.300 nan 0.000 0.544 45 S N -0.711 114.992 115.700 0.005 0.000 2.610 45 S HA 0.271 4.741 4.470 -0.000 0.000 0.273 45 S C 0.263 174.821 174.600 -0.069 0.000 1.274 45 S CA -0.439 57.659 58.200 -0.169 0.000 1.023 45 S CB 0.459 63.448 63.200 -0.352 0.000 0.962 45 S HN 0.592 nan 8.310 nan 0.000 0.523 46 H N -1.861 117.248 119.070 0.063 0.000 2.791 46 H HA -0.132 4.424 4.556 -0.000 0.000 0.302 46 H C 0.020 175.386 175.328 0.063 0.000 1.198 46 H CA 1.353 57.431 56.048 0.050 0.000 1.145 46 H CB -2.112 27.670 29.762 0.034 0.000 1.385 46 H HN 0.842 nan 8.280 nan 0.000 0.409 47 T N 0.476 115.112 114.554 0.136 0.000 2.993 47 T HA 0.404 4.754 4.350 -0.000 0.000 0.312 47 T C -2.664 172.098 174.700 0.103 0.000 1.115 47 T CA -1.394 60.785 62.100 0.132 0.000 1.027 47 T CB 2.490 71.453 68.868 0.160 0.000 1.116 47 T HN -0.054 nan 8.240 nan 0.000 0.464 48 P HA 0.360 nan 4.420 nan 0.000 0.272 48 P C -1.276 176.063 177.300 0.065 0.000 1.230 48 P CA -0.269 62.865 63.100 0.057 0.000 0.788 48 P CB 0.525 32.242 31.700 0.029 0.000 0.949 49 K N 0.800 121.225 120.400 0.043 0.000 2.551 49 K HA 0.536 4.855 4.320 -0.000 0.000 0.269 49 K C -2.004 174.607 176.600 0.019 0.000 0.949 49 K CA -1.096 55.207 56.287 0.027 0.000 0.849 49 K CB 1.430 33.933 32.500 0.004 0.000 1.411 49 K HN 0.280 nan 8.250 nan 0.000 0.432 50 L N 2.563 123.793 121.223 0.011 0.000 2.316 50 L HA 0.493 4.833 4.340 -0.000 0.000 0.280 50 L C -1.121 175.736 176.870 -0.022 0.000 1.006 50 L CA -0.617 54.229 54.840 0.010 0.000 0.836 50 L CB 0.910 43.000 42.059 0.051 0.000 1.221 50 L HN 0.676 nan 8.230 nan 0.000 0.418 51 I N 5.737 126.292 120.570 -0.025 0.000 2.331 51 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 51 I C -0.438 175.648 176.117 -0.052 0.000 0.998 51 I CA -0.817 60.459 61.300 -0.041 0.000 1.267 51 I CB 1.665 39.675 38.000 0.016 0.000 1.386 51 I HN 0.439 nan 8.210 nan 0.000 0.476 52 V N 2.447 122.332 119.914 -0.048 0.000 2.531 52 V HA 0.640 4.760 4.120 -0.000 0.000 0.301 52 V C -0.024 176.087 176.094 0.028 0.000 1.034 52 V CA -0.416 61.876 62.300 -0.015 0.000 0.865 52 V CB 1.438 33.289 31.823 0.046 0.000 0.995 52 V HN 0.782 nan 8.190 nan 0.000 0.424 53 T N 4.168 118.774 114.554 0.086 0.000 2.845 53 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 53 T C -0.374 174.413 174.700 0.144 0.000 0.980 53 T CA -0.555 61.595 62.100 0.083 0.000 1.071 53 T CB 1.258 70.189 68.868 0.105 0.000 0.941 53 T HN 0.748 nan 8.240 nan 0.000 0.487 54 L N 2.354 123.638 121.223 0.102 0.000 2.327 54 L HA 0.461 4.801 4.340 -0.000 0.000 0.258 54 L C 1.321 178.261 176.870 0.116 0.000 1.024 54 L CA -1.289 53.623 54.840 0.120 0.000 0.825 54 L CB 1.896 44.020 42.059 0.109 0.000 1.386 54 L HN 0.550 nan 8.230 nan 0.000 0.417 55 L N -0.149 121.144 121.223 0.117 0.000 2.027 55 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 55 L C 0.794 177.833 176.870 0.281 0.000 1.074 55 L CA 1.338 56.284 54.840 0.176 0.000 0.745 55 L CB -0.085 41.951 42.059 -0.038 0.000 0.898 55 L HN 0.675 nan 8.230 nan 0.000 0.433 56 S N -2.450 113.359 115.700 0.181 0.000 2.558 56 S HA 0.180 4.649 4.470 -0.000 0.000 0.277 56 S C 0.311 174.977 174.600 0.111 0.000 1.143 56 S CA -0.319 57.977 58.200 0.160 0.000 0.865 56 S CB 1.455 64.786 63.200 0.217 0.000 1.102 56 S HN 0.027 nan 8.310 nan 0.000 0.454 57 V N 0.432 120.401 119.914 0.091 0.000 3.078 57 V HA 0.125 4.245 4.120 -0.000 0.000 0.265 57 V C 0.906 177.058 176.094 0.097 0.000 1.122 57 V CA 1.886 64.238 62.300 0.086 0.000 1.141 57 V CB -0.519 31.362 31.823 0.097 0.000 0.735 57 V HN 0.766 nan 8.190 nan 0.000 0.498 58 D N -0.325 120.144 120.400 0.115 0.000 2.349 58 D HA 0.145 4.785 4.640 -0.000 0.000 0.214 58 D C 0.726 177.092 176.300 0.111 0.000 1.063 58 D CA 0.146 54.221 54.000 0.124 0.000 0.847 58 D CB 0.278 41.153 40.800 0.126 0.000 0.933 58 D HN 0.557 nan 8.370 nan 0.000 0.513 59 E N 0.986 121.252 120.200 0.109 0.000 2.349 59 E HA 0.112 4.462 4.350 -0.000 0.000 0.262 59 E C 0.445 177.087 176.600 0.069 0.000 1.088 59 E CA 0.056 56.522 56.400 0.111 0.000 0.899 59 E CB 1.375 31.156 29.700 0.134 0.000 1.044 59 E HN 0.195 nan 8.360 nan 0.000 0.420 60 D N 0.482 120.921 120.400 0.065 0.000 2.928 60 D HA -0.015 4.625 4.640 -0.000 0.000 0.265 60 D C 1.110 177.417 176.300 0.011 0.000 1.542 60 D CA 0.003 54.014 54.000 0.019 0.000 1.133 60 D CB -0.175 40.630 40.800 0.009 0.000 1.057 60 D HN 0.362 nan 8.370 nan 0.000 0.331 61 E N -0.700 119.475 120.200 -0.041 0.000 2.216 61 E HA -0.022 4.327 4.350 -0.000 0.000 0.192 61 E C 0.185 176.702 176.600 -0.139 0.000 0.988 61 E CA 0.459 56.787 56.400 -0.121 0.000 0.834 61 E CB 0.125 29.661 29.700 -0.274 0.000 0.772 61 E HN 0.361 nan 8.360 nan 0.000 0.479 62 H N 0.661 119.761 119.070 0.050 0.000 2.982 62 H HA 0.277 4.833 4.556 -0.000 0.000 0.261 62 H C -0.040 175.321 175.328 0.055 0.000 1.603 62 H CA 0.088 56.185 56.048 0.082 0.000 1.398 62 H CB -0.196 29.679 29.762 0.189 0.000 1.693 62 H HN 0.109 nan 8.280 nan 0.000 0.535 63 A N 2.404 125.301 122.820 0.128 0.000 2.203 63 A HA -0.145 4.174 4.320 -0.000 0.000 0.279 63 A C 1.106 178.746 177.584 0.093 0.000 1.396 63 A CA 1.006 53.093 52.037 0.084 0.000 0.747 63 A CB -1.483 17.560 19.000 0.071 0.000 1.151 63 A HN 0.823 nan 8.150 nan 0.000 0.345 64 G N -1.251 107.600 108.800 0.085 0.000 3.265 64 G HA2 0.543 4.503 3.960 -0.000 0.000 0.171 64 G HA3 0.543 4.503 3.960 -0.000 0.000 0.171 64 G C 0.665 175.592 174.900 0.046 0.000 1.110 64 G CA 0.098 45.242 45.100 0.074 0.000 0.855 64 G HN 1.195 nan 8.290 nan 0.000 0.658 65 L N -0.018 121.208 121.223 0.004 0.000 2.141 65 L HA 0.222 4.562 4.340 -0.000 0.000 0.209 65 L C 2.510 179.365 176.870 -0.026 0.000 1.094 65 L CA 1.595 56.404 54.840 -0.052 0.000 0.763 65 L CB -0.519 41.427 42.059 -0.188 0.000 0.908 65 L HN 0.392 nan 8.230 nan 0.000 0.437 66 L N -1.071 120.160 121.223 0.014 0.000 2.017 66 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 66 L C 2.292 179.204 176.870 0.069 0.000 1.073 66 L CA 1.784 56.665 54.840 0.067 0.000 0.745 66 L CB -0.670 41.465 42.059 0.125 0.000 0.894 66 L HN 0.380 nan 8.230 nan 0.000 0.432 67 L N -1.213 120.064 121.223 0.090 0.000 2.093 67 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 67 L C 2.253 179.129 176.870 0.010 0.000 1.085 67 L CA 1.642 56.486 54.840 0.007 0.000 0.755 67 L CB -0.788 41.289 42.059 0.030 0.000 0.904 67 L HN 0.350 nan 8.230 nan 0.000 0.435 68 L N -0.251 121.002 121.223 0.049 0.000 2.012 68 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 68 L C 2.660 179.540 176.870 0.016 0.000 1.073 68 L CA 1.796 56.672 54.840 0.061 0.000 0.748 68 L CB -0.593 41.494 42.059 0.047 0.000 0.891 68 L HN 0.237 nan 8.230 nan 0.000 0.431 69 R N -0.817 119.670 120.500 -0.022 0.000 2.092 69 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 69 R C 2.198 178.442 176.300 -0.094 0.000 1.119 69 R CA 1.195 57.270 56.100 -0.041 0.000 0.970 69 R CB -0.241 30.038 30.300 -0.035 0.000 0.864 69 R HN 0.391 nan 8.270 nan 0.000 0.440 70 E N 0.119 120.208 120.200 -0.186 0.000 2.072 70 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 70 E C 1.559 177.940 176.600 -0.364 0.000 0.985 70 E CA 1.867 58.051 56.400 -0.360 0.000 0.801 70 E CB -0.099 29.134 29.700 -0.779 0.000 0.750 70 E HN 0.122 nan 8.360 nan 0.000 0.452 71 T N 0.224 114.700 114.554 -0.130 0.000 2.708 71 T HA -0.164 4.185 4.350 -0.000 0.000 0.266 71 T C 1.878 176.612 174.700 0.057 0.000 1.037 71 T CA 1.485 63.614 62.100 0.048 0.000 1.146 71 T CB -0.295 68.746 68.868 0.288 0.000 0.865 71 T HN 0.179 nan 8.240 nan 0.000 0.435 72 R N 0.866 121.382 120.500 0.027 0.000 2.096 72 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 72 R C 2.652 178.948 176.300 -0.006 0.000 1.127 72 R CA 1.171 57.287 56.100 0.027 0.000 0.968 72 R CB -0.143 30.166 30.300 0.014 0.000 0.861 72 R HN 0.263 nan 8.270 nan 0.000 0.440 73 R N -0.158 120.311 120.500 -0.051 0.000 2.073 73 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 73 R C 2.125 178.385 176.300 -0.067 0.000 1.134 73 R CA 1.832 57.889 56.100 -0.071 0.000 0.952 73 R CB -0.582 29.664 30.300 -0.091 0.000 0.850 73 R HN 0.296 nan 8.270 nan 0.000 0.433 74 F N 1.513 121.307 119.950 -0.259 0.000 2.120 74 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 74 F C 1.820 177.637 175.800 0.027 0.000 1.095 74 F CA 1.483 59.355 58.000 -0.212 0.000 1.249 74 F CB -0.195 38.498 39.000 -0.511 0.000 0.995 74 F HN 0.020 nan 8.300 nan 0.000 0.480 75 L N -0.132 121.097 121.223 0.010 0.000 2.465 75 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 75 L C 1.728 178.559 176.870 -0.064 0.000 1.145 75 L CA 0.967 55.823 54.840 0.027 0.000 0.834 75 L CB -0.782 41.353 42.059 0.126 0.000 0.944 75 L HN 0.105 nan 8.230 nan 0.000 0.451 76 D N -0.090 120.236 120.400 -0.123 0.000 2.182 76 D HA -0.147 4.492 4.640 -0.000 0.000 0.201 76 D C 2.054 178.195 176.300 -0.265 0.000 0.986 76 D CA 1.010 54.917 54.000 -0.155 0.000 0.847 76 D CB 0.229 40.949 40.800 -0.134 0.000 0.942 76 D HN 0.104 nan 8.370 nan 0.000 0.467 77 S N -1.209 114.236 115.700 -0.425 0.000 2.607 77 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 77 S C -0.071 173.891 174.600 -1.063 0.000 0.969 77 S CA 0.019 57.767 58.200 -0.752 0.000 0.927 77 S CB -0.106 62.508 63.200 -0.975 0.000 0.772 77 S HN 0.339 nan 8.310 nan 0.000 0.533 78 W N 1.931 123.085 121.300 -0.243 0.000 2.291 78 W HA 0.367 5.027 4.660 -0.000 0.000 0.288 78 W C -2.216 174.199 176.519 -0.173 0.000 0.976 78 W CA -1.821 55.411 57.345 -0.189 0.000 1.744 78 W CB 0.653 29.999 29.460 -0.190 0.000 1.815 78 W HN -0.018 nan 8.180 nan 0.000 0.396 79 P HA -0.212 nan 4.420 nan 0.000 0.225 79 P C 1.020 178.161 177.300 -0.264 0.000 1.148 79 P CA 1.600 64.551 63.100 -0.249 0.000 0.779 79 P CB 0.365 31.827 31.700 -0.397 0.000 0.780 80 H N -1.024 118.103 119.070 0.094 0.000 2.548 80 H HA 0.220 4.776 4.556 -0.000 0.000 0.265 80 H C 0.920 176.299 175.328 0.084 0.000 0.969 80 H CA 0.045 56.143 56.048 0.083 0.000 1.155 80 H CB 0.032 29.842 29.762 0.080 0.000 1.394 80 H HN 0.196 nan 8.280 nan 0.000 0.570 81 L N 2.303 123.627 121.223 0.168 0.000 2.261 81 L HA 0.176 4.516 4.340 -0.000 0.000 0.289 81 L C 0.632 177.559 176.870 0.095 0.000 1.059 81 L CA -0.321 54.594 54.840 0.124 0.000 0.816 81 L CB 1.132 43.262 42.059 0.118 0.000 1.191 81 L HN -0.095 nan 8.230 nan 0.000 0.431 82 K N 3.682 124.130 120.400 0.080 0.000 2.297 82 K HA 0.256 4.576 4.320 -0.000 0.000 0.286 82 K C -0.657 175.953 176.600 0.016 0.000 1.053 82 K CA -0.740 55.581 56.287 0.057 0.000 0.940 82 K CB 0.936 33.477 32.500 0.069 0.000 1.019 82 K HN 0.302 nan 8.250 nan 0.000 0.475 83 L N 7.032 128.266 121.223 0.018 0.000 2.281 83 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 83 L C -0.995 175.840 176.870 -0.058 0.000 1.074 83 L CA 0.142 54.983 54.840 0.002 0.000 0.817 83 L CB 0.466 42.547 42.059 0.037 0.000 1.168 83 L HN 0.588 nan 8.230 nan 0.000 0.434 84 I N 6.179 126.680 120.570 -0.115 0.000 2.411 84 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 84 I C -0.734 175.295 176.117 -0.146 0.000 1.012 84 I CA -0.744 60.432 61.300 -0.206 0.000 1.119 84 I CB 1.725 39.494 38.000 -0.385 0.000 1.261 84 I HN 0.210 nan 8.210 nan 0.000 0.448 85 V N 7.605 127.451 119.914 -0.114 0.000 2.394 85 V HA 0.478 4.598 4.120 -0.000 0.000 0.282 85 V C 0.072 176.073 176.094 -0.156 0.000 1.031 85 V CA -0.370 61.879 62.300 -0.086 0.000 0.881 85 V CB 1.829 33.639 31.823 -0.022 0.000 0.982 85 V HN 0.480 nan 8.190 nan 0.000 0.451 86 I N 4.940 125.396 120.570 -0.189 0.000 2.465 86 I HA 0.702 4.872 4.170 -0.000 0.000 0.291 86 I C 0.062 176.053 176.117 -0.211 0.000 1.014 86 I CA -0.141 60.972 61.300 -0.312 0.000 1.093 86 I CB 2.303 39.963 38.000 -0.567 0.000 1.267 86 I HN 0.809 nan 8.210 nan 0.000 0.431 87 T N 1.199 115.633 114.554 -0.200 0.000 2.762 87 T HA 0.294 4.643 4.350 -0.000 0.000 0.301 87 T C 0.405 175.033 174.700 -0.120 0.000 1.299 87 T CA -0.499 61.535 62.100 -0.111 0.000 1.005 87 T CB 1.546 70.398 68.868 -0.027 0.000 1.377 87 T HN 0.343 nan 8.240 nan 0.000 0.504 88 V N -1.736 118.131 119.914 -0.080 0.000 3.623 88 V HA 0.261 4.381 4.120 -0.000 0.000 0.271 88 V C 0.225 176.261 176.094 -0.098 0.000 1.248 88 V CA 0.018 62.266 62.300 -0.087 0.000 1.156 88 V CB -1.205 30.531 31.823 -0.145 0.000 0.870 88 V HN 0.775 nan 8.190 nan 0.000 0.453 89 D N 2.972 123.333 120.400 -0.066 0.000 2.449 89 D HA 0.111 4.751 4.640 -0.000 0.000 0.236 89 D C 0.844 177.120 176.300 -0.040 0.000 1.149 89 D CA 1.083 55.059 54.000 -0.039 0.000 0.878 89 D CB 1.335 42.134 40.800 -0.002 0.000 1.198 89 D HN 0.669 nan 8.370 nan 0.000 0.446 90 S N 1.622 117.305 115.700 -0.028 0.000 2.579 90 S HA 0.098 4.568 4.470 -0.000 0.000 0.275 90 S C -1.809 172.782 174.600 -0.016 0.000 1.345 90 S CA -1.032 57.154 58.200 -0.024 0.000 1.031 90 S CB 1.277 64.467 63.200 -0.017 0.000 0.892 90 S HN 0.149 nan 8.310 nan 0.000 0.529 91 P HA -0.083 nan 4.420 nan 0.000 0.216 91 P C 1.497 178.798 177.300 0.001 0.000 1.150 91 P CA 1.443 64.538 63.100 -0.009 0.000 0.843 91 P CB -0.129 31.563 31.700 -0.014 0.000 0.787 92 S N -0.782 114.917 115.700 -0.003 0.000 2.368 92 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 92 S C 2.049 176.656 174.600 0.012 0.000 1.030 92 S CA 1.707 59.909 58.200 0.002 0.000 0.999 92 S CB -1.038 62.161 63.200 -0.002 0.000 0.844 92 S HN 0.197 nan 8.310 nan 0.000 0.459 93 S N 1.869 117.577 115.700 0.013 0.000 2.368 93 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 93 S C 1.833 176.455 174.600 0.037 0.000 1.029 93 S CA 0.799 59.014 58.200 0.026 0.000 0.988 93 S CB -0.454 62.762 63.200 0.028 0.000 0.838 93 S HN 0.344 nan 8.310 nan 0.000 0.462 94 L N 1.253 122.494 121.223 0.030 0.000 2.042 94 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 94 L C 2.827 179.725 176.870 0.047 0.000 1.076 94 L CA 1.267 56.130 54.840 0.038 0.000 0.749 94 L CB -0.741 41.331 42.059 0.021 0.000 0.893 94 L HN 0.335 nan 8.230 nan 0.000 0.432 95 A N -0.235 122.608 122.820 0.038 0.000 1.902 95 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 95 A C 2.487 180.103 177.584 0.055 0.000 1.181 95 A CA 1.471 53.534 52.037 0.044 0.000 0.623 95 A CB -0.529 18.489 19.000 0.029 0.000 0.818 95 A HN 0.274 nan 8.150 nan 0.000 0.443 96 R N 0.080 120.607 120.500 0.045 0.000 2.075 96 R HA -0.059 4.280 4.340 -0.000 0.000 0.232 96 R C 2.249 178.570 176.300 0.036 0.000 1.126 96 R CA 1.632 57.761 56.100 0.050 0.000 0.963 96 R CB -0.760 29.558 30.300 0.031 0.000 0.858 96 R HN 0.409 nan 8.270 nan 0.000 0.435 97 A N 1.640 124.484 122.820 0.039 0.000 1.908 97 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 97 A C 2.327 179.950 177.584 0.065 0.000 1.181 97 A CA 1.606 53.678 52.037 0.058 0.000 0.627 97 A CB -0.636 18.458 19.000 0.157 0.000 0.818 97 A HN 0.443 nan 8.150 nan 0.000 0.445 98 R N -1.234 119.315 120.500 0.082 0.000 2.083 98 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 98 R C 2.285 178.637 176.300 0.086 0.000 1.137 98 R CA 1.898 58.052 56.100 0.089 0.000 0.951 98 R CB -0.583 29.767 30.300 0.085 0.000 0.851 98 R HN 0.820 nan 8.270 nan 0.000 0.434 99 H N 0.030 119.095 119.070 -0.008 0.000 2.326 99 H HA -0.116 4.439 4.556 -0.000 0.000 0.301 99 H C 1.888 177.181 175.328 -0.058 0.000 1.081 99 H CA 1.864 57.898 56.048 -0.022 0.000 1.334 99 H CB 0.026 29.773 29.762 -0.025 0.000 1.385 99 H HN 0.408 nan 8.280 nan 0.000 0.504 100 E N -0.378 119.658 120.200 -0.274 0.000 2.077 100 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 100 E C 1.210 177.569 176.600 -0.403 0.000 0.989 100 E CA 1.141 57.273 56.400 -0.446 0.000 0.800 100 E CB 0.054 29.437 29.700 -0.528 0.000 0.746 100 E HN 0.602 nan 8.360 nan 0.000 0.452 101 H N -1.274 117.759 119.070 -0.062 0.000 2.586 101 H HA 0.228 4.783 4.556 -0.000 0.000 0.273 101 H C 0.513 175.821 175.328 -0.033 0.000 0.997 101 H CA 0.661 56.688 56.048 -0.035 0.000 1.177 101 H CB 0.923 30.682 29.762 -0.004 0.000 1.471 101 H HN 0.287 nan 8.280 nan 0.000 0.538 102 G N 1.802 110.625 108.800 0.038 0.000 2.415 102 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.283 102 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.283 102 G C -0.061 174.870 174.900 0.052 0.000 1.014 102 G CA -0.044 45.073 45.100 0.028 0.000 1.323 102 G HN 0.394 nan 8.290 nan 0.000 0.502 103 L N 1.635 122.895 121.223 0.061 0.000 2.784 103 L HA 0.258 4.598 4.340 -0.000 0.000 0.241 103 L C -0.879 176.023 176.870 0.054 0.000 1.352 103 L CA -1.774 53.102 54.840 0.060 0.000 0.911 103 L CB 1.226 43.330 42.059 0.074 0.000 1.227 103 L HN 0.196 nan 8.230 nan 0.000 0.501 104 P HA -0.081 nan 4.420 nan 0.000 0.219 104 P C 0.606 177.934 177.300 0.047 0.000 1.150 104 P CA 1.246 64.374 63.100 0.047 0.000 0.814 104 P CB 0.398 32.121 31.700 0.038 0.000 0.787 105 N N -0.064 118.662 118.700 0.044 0.000 2.282 105 N HA 0.111 4.851 4.740 -0.000 0.000 0.185 105 N C 1.112 176.655 175.510 0.056 0.000 1.099 105 N CA -0.019 53.060 53.050 0.048 0.000 0.878 105 N CB 0.494 39.005 38.487 0.039 0.000 0.993 105 N HN 0.309 nan 8.380 nan 0.000 0.481 106 I N -0.403 120.197 120.570 0.050 0.000 2.720 106 I HA 0.396 4.565 4.170 -0.000 0.000 0.287 106 I C 0.385 176.534 176.117 0.055 0.000 1.090 106 I CA -0.931 60.396 61.300 0.044 0.000 1.384 106 I CB 0.675 38.696 38.000 0.035 0.000 1.420 106 I HN -0.228 nan 8.210 nan 0.000 0.575 107 A N 7.155 130.001 122.820 0.043 0.000 2.354 107 A HA 0.608 4.928 4.320 -0.000 0.000 0.281 107 A C -0.341 177.252 177.584 0.015 0.000 1.174 107 A CA -0.450 51.629 52.037 0.070 0.000 0.828 107 A CB -0.009 19.032 19.000 0.069 0.000 1.099 107 A HN 0.727 nan 8.150 nan 0.000 0.516 108 L N 4.028 125.273 121.223 0.036 0.000 2.298 108 L HA 0.494 4.834 4.340 -0.000 0.000 0.284 108 L C -0.663 176.199 176.870 -0.012 0.000 1.013 108 L CA -0.096 54.745 54.840 0.002 0.000 0.824 108 L CB 1.085 43.158 42.059 0.023 0.000 1.221 108 L HN 0.587 nan 8.230 nan 0.000 0.418 109 L N 2.106 123.279 121.223 -0.083 0.000 2.362 109 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 109 L C -0.110 176.650 176.870 -0.183 0.000 1.002 109 L CA -0.471 54.293 54.840 -0.126 0.000 0.818 109 L CB 2.189 44.118 42.059 -0.217 0.000 1.298 109 L HN 0.493 nan 8.230 nan 0.000 0.420 110 S N -0.537 115.071 115.700 -0.153 0.000 2.501 110 S HA 0.366 4.836 4.470 -0.000 0.000 0.301 110 S C 0.672 175.165 174.600 -0.178 0.000 1.096 110 S CA -0.338 57.774 58.200 -0.146 0.000 1.063 110 S CB 1.436 64.590 63.200 -0.077 0.000 1.042 110 S HN 0.749 nan 8.310 nan 0.000 0.494 111 T N 3.032 117.488 114.554 -0.164 0.000 3.188 111 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 111 T C 1.837 176.538 174.700 0.003 0.000 1.077 111 T CA 0.379 62.424 62.100 -0.091 0.000 0.967 111 T CB -0.778 68.114 68.868 0.039 0.000 1.006 111 T HN 0.693 nan 8.240 nan 0.000 0.552 112 L N 0.140 121.348 121.223 -0.024 0.000 2.127 112 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 112 L C 1.459 178.329 176.870 -0.001 0.000 1.089 112 L CA 0.509 55.340 54.840 -0.014 0.000 0.757 112 L CB -0.740 41.304 42.059 -0.025 0.000 0.899 112 L HN 0.262 nan 8.230 nan 0.000 0.434 116 D N 0.608 121.099 120.400 0.151 0.000 2.144 116 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 116 D C 1.263 177.713 176.300 0.249 0.000 0.978 116 D CA 1.033 55.129 54.000 0.162 0.000 0.833 116 D CB 0.025 40.905 40.800 0.134 0.000 0.961 116 D HN 0.158 nan 8.370 nan 0.000 0.470 117 F N 1.009 121.083 119.950 0.207 0.000 2.120 117 F HA -0.265 4.261 4.527 -0.000 0.000 0.300 117 F C 2.090 178.040 175.800 0.249 0.000 1.095 117 F CA 1.777 59.904 58.000 0.211 0.000 1.249 117 F CB -0.331 38.710 39.000 0.068 0.000 0.995 117 F HN 0.051 nan 8.300 nan 0.000 0.480 118 H N 0.367 119.489 119.070 0.087 0.000 2.321 118 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 118 H C 2.163 177.451 175.328 -0.065 0.000 1.087 118 H CA 2.098 58.145 56.048 -0.003 0.000 1.319 118 H CB -0.507 29.309 29.762 0.091 0.000 1.379 118 H HN 0.272 nan 8.280 nan 0.000 0.501 119 K N 0.416 120.885 120.400 0.116 0.000 2.026 119 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 119 K C 2.262 178.863 176.600 0.001 0.000 1.048 119 K CA 1.212 57.526 56.287 0.046 0.000 0.929 119 K CB -0.082 32.441 32.500 0.039 0.000 0.713 119 K HN 0.178 nan 8.250 nan 0.000 0.439 120 R N -0.341 120.160 120.500 0.001 0.000 2.193 120 R HA -0.112 4.227 4.340 -0.000 0.000 0.229 120 R C 1.249 177.465 176.300 -0.141 0.000 1.110 120 R CA 1.174 57.254 56.100 -0.034 0.000 0.988 120 R CB -0.075 30.254 30.300 0.048 0.000 0.871 120 R HN 0.256 nan 8.270 nan 0.000 0.458 121 Y N -0.620 119.485 120.300 -0.326 0.000 2.458 121 Y HA 0.232 4.782 4.550 -0.000 0.000 0.256 121 Y C 1.230 177.082 175.900 -0.080 0.000 1.159 121 Y CA 0.235 58.146 58.100 -0.315 0.000 1.261 121 Y CB 0.963 39.015 38.460 -0.681 0.000 1.119 121 Y HN 0.192 nan 8.280 nan 0.000 0.524 122 G N 0.916 109.733 108.800 0.027 0.000 2.273 122 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 122 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 122 G C 0.454 175.367 174.900 0.022 0.000 1.047 122 G CA 0.687 45.819 45.100 0.053 0.000 0.869 122 G HN 0.659 nan 8.290 nan 0.000 0.502 123 V N -2.871 117.053 119.914 0.016 0.000 3.070 123 V HA 0.683 4.803 4.120 -0.000 0.000 0.345 123 V C 0.665 176.798 176.094 0.065 0.000 1.403 123 V CA -0.231 62.066 62.300 -0.006 0.000 1.155 123 V CB 0.570 32.395 31.823 0.003 0.000 1.140 123 V HN 0.659 nan 8.190 nan 0.000 0.505 124 L N 2.342 123.620 121.223 0.091 0.000 2.410 124 L HA 0.529 4.868 4.340 -0.000 0.000 0.273 124 L C -0.226 176.696 176.870 0.086 0.000 1.144 124 L CA 0.232 55.161 54.840 0.149 0.000 0.863 124 L CB 0.333 42.447 42.059 0.092 0.000 1.140 124 L HN 0.295 nan 8.230 nan 0.000 0.463 125 I N 4.671 125.312 120.570 0.119 0.000 2.377 125 I HA 0.294 4.463 4.170 -0.000 0.000 0.293 125 I C 0.899 177.049 176.117 0.054 0.000 0.987 125 I CA -0.134 61.204 61.300 0.063 0.000 1.185 125 I CB 1.607 39.646 38.000 0.065 0.000 1.341 125 I HN 0.772 nan 8.210 nan 0.000 0.455 126 T N -0.121 114.447 114.554 0.024 0.000 3.010 126 T HA 0.274 4.624 4.350 -0.000 0.000 0.257 126 T C 0.470 175.199 174.700 0.047 0.000 1.020 126 T CA -0.190 61.926 62.100 0.026 0.000 0.938 126 T CB 0.132 69.004 68.868 0.008 0.000 1.049 126 T HN 0.500 nan 8.240 nan 0.000 0.522 127 E N 1.039 121.269 120.200 0.050 0.000 2.204 127 E HA 0.380 4.730 4.350 -0.000 0.000 0.276 127 E C -1.170 175.492 176.600 0.102 0.000 0.974 127 E CA -1.141 55.313 56.400 0.089 0.000 0.815 127 E CB 1.139 30.894 29.700 0.091 0.000 1.119 127 E HN 0.427 nan 8.360 nan 0.000 0.393 128 Y N 5.255 125.584 120.300 0.049 0.000 2.811 128 Y HA -0.008 4.542 4.550 -0.000 0.000 0.334 128 Y C -1.701 174.237 175.900 0.063 0.000 1.247 128 Y CA -0.788 57.344 58.100 0.053 0.000 1.526 128 Y CB 0.759 39.249 38.460 0.051 0.000 1.284 128 Y HN 0.393 nan 8.280 nan 0.000 0.586 129 P HA 0.126 nan 4.420 nan 0.000 0.272 129 P C -0.065 177.022 177.300 -0.356 0.000 1.408 129 P CA 0.474 63.007 63.100 -0.946 0.000 0.996 129 P CB 0.304 31.386 31.700 -1.030 0.000 1.481 130 L N -0.687 120.384 121.223 -0.252 0.000 2.965 130 L HA 0.227 4.567 4.340 -0.000 0.000 0.254 130 L C 0.877 177.817 176.870 0.116 0.000 1.220 130 L CA -0.208 54.520 54.840 -0.186 0.000 1.023 130 L CB 0.211 42.017 42.059 -0.423 0.000 1.355 130 L HN -0.107 nan 8.230 nan 0.000 0.545 131 S N 0.488 116.250 115.700 0.103 0.000 2.596 131 S HA 0.227 4.697 4.470 -0.000 0.000 0.298 131 S C 1.388 176.059 174.600 0.118 0.000 1.255 131 S CA 1.117 59.381 58.200 0.106 0.000 1.083 131 S CB 0.229 63.488 63.200 0.098 0.000 0.837 131 S HN 0.738 nan 8.310 nan 0.000 0.499 132 G N 3.757 112.604 108.800 0.078 0.000 2.217 132 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.246 132 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.246 132 G C 0.029 174.991 174.900 0.104 0.000 0.990 132 G CA 0.235 45.336 45.100 0.001 0.000 0.627 132 G HN 0.707 nan 8.290 nan 0.000 0.522 133 Y N 1.946 122.297 120.300 0.086 0.000 2.314 133 Y HA 0.450 5.000 4.550 -0.000 0.000 0.334 133 Y C 1.570 177.572 175.900 0.170 0.000 1.266 133 Y CA 0.661 58.822 58.100 0.102 0.000 1.391 133 Y CB 0.890 39.334 38.460 -0.027 0.000 1.306 133 Y HN 0.226 nan 8.280 nan 0.000 0.558 134 T N -0.539 114.146 114.554 0.218 0.000 2.749 134 T HA 0.225 4.575 4.350 -0.000 0.000 0.295 134 T C 0.134 174.892 174.700 0.096 0.000 0.936 134 T CA -0.945 61.183 62.100 0.046 0.000 1.060 134 T CB 1.009 69.809 68.868 -0.113 0.000 0.904 134 T HN 0.567 nan 8.240 nan 0.000 0.500 135 S N 4.991 120.731 115.700 0.067 0.000 2.560 135 S HA 0.264 4.734 4.470 -0.000 0.000 0.284 135 S C -2.100 172.525 174.600 0.042 0.000 1.327 135 S CA -1.232 56.991 58.200 0.038 0.000 1.055 135 S CB -0.086 63.119 63.200 0.009 0.000 0.868 135 S HN 0.669 nan 8.310 nan 0.000 0.506 136 P HA 0.409 nan 4.420 nan 0.000 0.276 136 P C -1.242 176.168 177.300 0.183 0.000 1.230 136 P CA -0.234 62.952 63.100 0.143 0.000 0.776 136 P CB 0.870 32.644 31.700 0.123 0.000 0.888 137 A N 3.337 126.332 122.820 0.293 0.000 2.601 137 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 137 A C -1.718 175.851 177.584 -0.024 0.000 1.075 137 A CA -0.612 51.535 52.037 0.183 0.000 0.671 137 A CB 1.209 20.245 19.000 0.060 0.000 1.277 137 A HN 0.530 nan 8.150 nan 0.000 0.417 138 I N 0.612 121.041 120.570 -0.235 0.000 2.619 138 I HA 0.719 4.889 4.170 -0.000 0.000 0.292 138 I C -1.757 174.321 176.117 -0.065 0.000 1.100 138 I CA -1.049 59.973 61.300 -0.463 0.000 1.043 138 I CB 1.541 38.788 38.000 -1.256 0.000 1.239 138 I HN 0.568 nan 8.210 nan 0.000 0.420 139 I N 7.833 128.380 120.570 -0.039 0.000 2.512 139 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 139 I C -1.206 174.923 176.117 0.019 0.000 1.069 139 I CA -0.735 60.560 61.300 -0.007 0.000 1.056 139 I CB 1.978 39.966 38.000 -0.020 0.000 1.229 139 I HN 0.358 nan 8.210 nan 0.000 0.429 140 L N 6.871 128.134 121.223 0.066 0.000 2.265 140 L HA 0.839 5.178 4.340 -0.000 0.000 0.288 140 L C -0.184 176.732 176.870 0.075 0.000 1.058 140 L CA 0.225 55.102 54.840 0.062 0.000 0.809 140 L CB 0.948 43.055 42.059 0.080 0.000 1.179 140 L HN 0.732 nan 8.230 nan 0.000 0.429 141 A N 3.581 126.437 122.820 0.059 0.000 2.435 141 A HA 0.699 5.019 4.320 -0.000 0.000 0.304 141 A C -1.091 176.531 177.584 0.062 0.000 1.064 141 A CA -0.607 51.484 52.037 0.090 0.000 0.727 141 A CB 1.030 20.070 19.000 0.066 0.000 1.284 141 A HN 0.779 nan 8.150 nan 0.000 0.415 142 D N 0.748 121.207 120.400 0.098 0.000 2.478 142 D HA 0.495 5.135 4.640 -0.000 0.000 0.269 142 D C 1.133 177.463 176.300 0.050 0.000 1.232 142 D CA 0.119 54.134 54.000 0.025 0.000 1.059 142 D CB 0.538 41.357 40.800 0.031 0.000 1.104 142 D HN 0.500 nan 8.370 nan 0.000 0.566 143 A N -0.651 122.197 122.820 0.047 0.000 2.121 143 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 143 A C 1.992 179.615 177.584 0.065 0.000 1.154 143 A CA 1.510 53.584 52.037 0.062 0.000 0.679 143 A CB -1.144 17.898 19.000 0.071 0.000 0.795 143 A HN 0.655 nan 8.150 nan 0.000 0.458 144 A N -0.548 122.315 122.820 0.071 0.000 2.235 144 A HA 0.149 4.469 4.320 -0.000 0.000 0.208 144 A C 0.773 178.430 177.584 0.120 0.000 1.172 144 A CA 0.523 52.619 52.037 0.099 0.000 0.786 144 A CB -0.472 18.588 19.000 0.100 0.000 0.804 144 A HN 0.512 nan 8.150 nan 0.000 0.479 145 N N -1.278 117.469 118.700 0.079 0.000 2.725 145 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 145 N C -0.412 175.075 175.510 -0.039 0.000 1.103 145 N CA 1.048 54.142 53.050 0.074 0.000 0.707 145 N CB -1.781 36.781 38.487 0.125 0.000 1.043 145 N HN 0.264 nan 8.380 nan 0.000 0.553 146 V N 0.850 120.674 119.914 -0.150 0.000 2.465 146 V HA 0.262 4.382 4.120 -0.000 0.000 0.279 146 V C 0.991 176.992 176.094 -0.155 0.000 1.045 146 V CA -0.767 61.325 62.300 -0.347 0.000 0.938 146 V CB 1.982 33.510 31.823 -0.492 0.000 0.986 146 V HN -0.001 nan 8.190 nan 0.000 0.467 147 V N 5.648 125.430 119.914 -0.221 0.000 2.521 147 V HA 0.107 4.227 4.120 -0.000 0.000 0.286 147 V C 1.128 177.103 176.094 -0.197 0.000 1.034 147 V CA 0.099 62.313 62.300 -0.143 0.000 1.045 147 V CB 0.181 31.881 31.823 -0.205 0.000 0.974 147 V HN 0.897 nan 8.190 nan 0.000 0.480 148 H N 3.722 122.749 119.070 -0.072 0.000 2.654 148 H HA 0.196 4.752 4.556 -0.000 0.000 0.264 148 H C -0.418 174.941 175.328 0.052 0.000 0.954 148 H CA 0.490 56.522 56.048 -0.027 0.000 1.199 148 H CB 1.105 30.854 29.762 -0.021 0.000 1.446 148 H HN 0.648 nan 8.280 nan 0.000 0.516 149 Y N 0.911 121.214 120.300 0.004 0.000 2.474 149 Y HA 0.310 4.860 4.550 -0.000 0.000 0.326 149 Y C -1.449 174.415 175.900 -0.060 0.000 1.160 149 Y CA -0.937 57.146 58.100 -0.029 0.000 1.056 149 Y CB 1.507 39.951 38.460 -0.028 0.000 1.330 149 Y HN 0.008 nan 8.280 nan 0.000 0.447 150 S N 4.522 119.782 115.700 -0.734 0.000 2.550 150 S HA 0.736 5.206 4.470 -0.000 0.000 0.270 150 S C -1.684 172.695 174.600 -0.368 0.000 1.145 150 S CA -0.826 57.139 58.200 -0.390 0.000 0.852 150 S CB 2.422 65.374 63.200 -0.414 0.000 1.119 150 S HN 0.818 nan 8.310 nan 0.000 0.465 151 E N 0.799 121.051 120.200 0.087 0.000 2.343 151 E HA 0.335 4.685 4.350 -0.000 0.000 0.286 151 E C -1.454 175.095 176.600 -0.085 0.000 0.915 151 E CA -0.497 55.914 56.400 0.019 0.000 0.784 151 E CB 1.596 31.352 29.700 0.093 0.000 1.251 151 E HN 0.725 nan 8.360 nan 0.000 0.407 152 R N 3.463 123.697 120.500 -0.443 0.000 2.368 152 R HA 0.440 4.780 4.340 -0.000 0.000 0.302 152 R C -0.110 176.173 176.300 -0.028 0.000 1.002 152 R CA -0.657 55.126 56.100 -0.530 0.000 0.929 152 R CB 1.101 30.607 30.300 -1.323 0.000 1.073 152 R HN 0.433 nan 8.270 nan 0.000 0.464 153 L N 2.235 123.525 121.223 0.111 0.000 2.410 153 L HA 0.085 4.425 4.340 -0.000 0.000 0.273 153 L C 1.308 178.357 176.870 0.299 0.000 1.152 153 L CA 0.049 54.991 54.840 0.170 0.000 0.855 153 L CB 1.083 43.182 42.059 0.067 0.000 1.129 153 L HN 0.854 nan 8.230 nan 0.000 0.463 154 A N 3.216 126.177 122.820 0.236 0.000 2.123 154 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 154 A C 0.758 178.385 177.584 0.072 0.000 1.152 154 A CA 0.584 52.693 52.037 0.120 0.000 0.728 154 A CB -0.147 18.852 19.000 -0.003 0.000 0.814 154 A HN 0.773 nan 8.150 nan 0.000 0.464 155 N N -0.743 118.000 118.700 0.071 0.000 2.336 155 N HA 0.088 4.828 4.740 -0.000 0.000 0.290 155 N C 0.705 176.259 175.510 0.073 0.000 1.058 155 N CA 0.590 53.677 53.050 0.061 0.000 0.865 155 N CB 1.724 40.222 38.487 0.018 0.000 1.581 155 N HN 0.081 nan 8.380 nan 0.000 0.480 156 T N 0.717 115.353 114.554 0.136 0.000 2.946 156 T HA -0.052 4.298 4.350 -0.000 0.000 0.271 156 T C 1.236 176.009 174.700 0.121 0.000 1.104 156 T CA 1.060 63.265 62.100 0.175 0.000 1.114 156 T CB 0.017 69.096 68.868 0.352 0.000 0.867 156 T HN 0.511 nan 8.240 nan 0.000 0.513 157 R N 0.779 121.306 120.500 0.046 0.000 2.334 157 R HA 0.210 4.549 4.340 -0.000 0.000 0.216 157 R C -0.295 175.918 176.300 -0.144 0.000 0.905 157 R CA -0.209 55.841 56.100 -0.084 0.000 1.064 157 R CB 0.205 30.412 30.300 -0.156 0.000 1.046 157 R HN 0.435 nan 8.270 nan 0.000 0.508 158 D N -0.183 120.157 120.400 -0.100 0.000 2.358 158 D HA 0.104 4.744 4.640 -0.000 0.000 0.244 158 D C -0.160 176.103 176.300 -0.062 0.000 1.163 158 D CA 0.312 54.236 54.000 -0.127 0.000 0.945 158 D CB 0.592 41.352 40.800 -0.066 0.000 1.152 158 D HN -0.222 nan 8.370 nan 0.000 0.451 159 F N 0.204 120.048 119.950 -0.176 0.000 2.399 159 F HA 0.338 4.865 4.527 -0.000 0.000 0.328 159 F C 0.624 176.202 175.800 -0.369 0.000 1.084 159 F CA -1.316 56.531 58.000 -0.255 0.000 1.053 159 F CB 0.110 39.116 39.000 0.010 0.000 1.209 159 F HN 0.101 nan 8.300 nan 0.000 0.502 160 F N 0.325 120.151 119.950 -0.206 0.000 2.539 160 F HA 0.031 4.558 4.527 -0.000 0.000 0.340 160 F C 1.186 176.613 175.800 -0.621 0.000 1.185 160 F CA -0.312 57.383 58.000 -0.508 0.000 1.333 160 F CB 0.043 38.550 39.000 -0.821 0.000 1.152 160 F HN 0.273 nan 8.300 nan 0.000 0.602 161 D N 1.457 121.756 120.400 -0.169 0.000 2.551 161 D HA 0.067 4.707 4.640 -0.000 0.000 0.223 161 D C 0.819 176.939 176.300 -0.299 0.000 1.144 161 D CA 0.099 54.024 54.000 -0.125 0.000 1.025 161 D CB -0.489 40.335 40.800 0.041 0.000 1.085 161 D HN 0.280 nan 8.370 nan 0.000 0.506 162 F N 0.781 120.636 119.950 -0.158 0.000 2.234 162 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 162 F C 2.048 177.727 175.800 -0.201 0.000 1.087 162 F CA 0.612 58.347 58.000 -0.442 0.000 1.340 162 F CB -0.154 38.559 39.000 -0.479 0.000 1.031 162 F HN 0.226 nan 8.300 nan 0.000 0.500 163 D N 0.196 120.667 120.400 0.118 0.000 2.123 163 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 163 D C 2.365 178.689 176.300 0.039 0.000 0.992 163 D CA 1.535 55.608 54.000 0.121 0.000 0.833 163 D CB -0.601 40.267 40.800 0.113 0.000 0.954 163 D HN 0.229 nan 8.370 nan 0.000 0.455 164 A N 0.286 123.072 122.820 -0.056 0.000 1.933 164 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 164 A C 2.349 179.771 177.584 -0.271 0.000 1.175 164 A CA 0.888 52.856 52.037 -0.114 0.000 0.628 164 A CB -0.591 18.356 19.000 -0.088 0.000 0.814 164 A HN 0.225 nan 8.150 nan 0.000 0.444 165 I N -0.754 119.551 120.570 -0.441 0.000 2.286 165 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 165 I C 2.484 178.539 176.117 -0.105 0.000 1.104 165 I CA 1.579 62.615 61.300 -0.439 0.000 1.397 165 I CB -0.345 37.349 38.000 -0.510 0.000 1.072 165 I HN 0.532 nan 8.210 nan 0.000 0.417 166 E N 1.826 122.106 120.200 0.134 0.000 2.085 166 E HA -0.307 4.042 4.350 -0.000 0.000 0.194 166 E C 2.202 178.864 176.600 0.102 0.000 0.994 166 E CA 1.542 58.091 56.400 0.247 0.000 0.801 166 E CB 0.003 29.979 29.700 0.461 0.000 0.743 166 E HN 0.307 nan 8.360 nan 0.000 0.453 167 K N 0.203 120.643 120.400 0.067 0.000 2.026 167 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 167 K C 2.237 178.845 176.600 0.014 0.000 1.048 167 K CA 1.447 57.766 56.287 0.054 0.000 0.929 167 K CB -0.115 32.413 32.500 0.047 0.000 0.713 167 K HN 0.187 nan 8.250 nan 0.000 0.439 168 L N 0.749 121.952 121.223 -0.034 0.000 2.046 168 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 168 L C 2.333 179.138 176.870 -0.110 0.000 1.077 168 L CA 1.026 55.840 54.840 -0.042 0.000 0.747 168 L CB -0.333 41.707 42.059 -0.031 0.000 0.896 168 L HN 0.223 nan 8.230 nan 0.000 0.432 169 L N -0.973 120.099 121.223 -0.252 0.000 2.093 169 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 169 L C 2.685 179.448 176.870 -0.179 0.000 1.085 169 L CA 1.215 55.772 54.840 -0.473 0.000 0.755 169 L CB -0.466 40.781 42.059 -1.354 0.000 0.904 169 L HN 0.331 nan 8.230 nan 0.000 0.435 170 Q N -0.168 119.648 119.800 0.028 0.000 2.079 170 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 170 Q C 2.101 178.164 176.000 0.106 0.000 0.974 170 Q CA 1.385 57.307 55.803 0.197 0.000 0.840 170 Q CB -0.069 28.798 28.738 0.215 0.000 0.898 170 Q HN 0.539 nan 8.270 nan 0.000 0.430 171 E N 0.176 120.410 120.200 0.057 0.000 2.110 171 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 171 E C 2.009 178.632 176.600 0.038 0.000 0.988 171 E CA 0.864 57.291 56.400 0.045 0.000 0.804 171 E CB -0.222 29.500 29.700 0.038 0.000 0.745 171 E HN 0.457 nan 8.360 nan 0.000 0.458 172 G N 2.060 110.870 108.800 0.016 0.000 2.480 172 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.216 172 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.216 172 G C 1.446 176.371 174.900 0.042 0.000 1.200 172 G CA 1.391 46.495 45.100 0.008 0.000 0.782 172 G HN 0.438 nan 8.290 nan 0.000 0.554 173 E N 0.575 120.825 120.200 0.084 0.000 2.106 173 E HA 0.003 4.352 4.350 -0.000 0.000 0.192 173 E C 1.488 178.135 176.600 0.079 0.000 0.984 173 E CA 1.023 57.489 56.400 0.110 0.000 0.806 173 E CB -0.271 29.542 29.700 0.189 0.000 0.750 173 E HN 0.660 nan 8.360 nan 0.000 0.458 174 Q N 0.000 119.844 119.800 0.074 0.000 2.315 174 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 174 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 174 Q CB 0.000 28.771 28.738 0.054 0.000 1.108 174 Q HN 0.000 nan 8.270 nan 0.000 0.481