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 2wvj_1_C DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYSKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.289 176.300 -0.019 0.000 0.893 18 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 18 R CB 0.000 30.307 30.300 0.012 0.000 0.687 19 G N 0.807 109.585 108.800 -0.035 0.000 2.651 19 G HA2 0.340 4.301 3.960 0.001 0.000 0.260 19 G HA3 0.340 4.301 3.960 0.001 0.000 0.260 19 G C -0.572 174.296 174.900 -0.053 0.000 1.216 19 G CA 0.117 45.182 45.100 -0.058 0.000 0.913 19 G HN 0.366 nan 8.290 nan 0.000 0.535 20 Q N -1.222 118.537 119.800 -0.068 0.000 2.545 20 Q HA 0.350 4.691 4.340 0.001 0.000 0.273 20 Q C -1.809 174.155 176.000 -0.060 0.000 0.975 20 Q CA -0.626 55.144 55.803 -0.054 0.000 0.876 20 Q CB 1.923 30.631 28.738 -0.051 0.000 1.472 20 Q HN 0.519 nan 8.270 nan 0.000 0.389 21 I N 2.760 123.306 120.570 -0.040 0.000 2.418 21 I HA 0.363 4.534 4.170 0.001 0.000 0.287 21 I C -0.722 175.385 176.117 -0.018 0.000 1.008 21 I CA -0.551 60.730 61.300 -0.032 0.000 1.104 21 I CB 1.998 39.983 38.000 -0.024 0.000 1.264 21 I HN 0.459 nan 8.210 nan 0.000 0.438 22 Q N 5.327 125.119 119.800 -0.013 0.000 2.337 22 Q HA 0.676 5.017 4.340 0.001 0.000 0.266 22 Q C -1.253 174.746 176.000 -0.002 0.000 1.023 22 Q CA -0.888 54.914 55.803 -0.002 0.000 0.829 22 Q CB 3.343 32.088 28.738 0.012 0.000 1.306 22 Q HN 0.404 nan 8.270 nan 0.000 0.449 23 V N 3.651 123.562 119.914 -0.003 0.000 2.487 23 V HA 0.459 4.580 4.120 0.001 0.000 0.298 23 V C -0.444 175.644 176.094 -0.010 0.000 1.028 23 V CA -0.639 61.656 62.300 -0.008 0.000 0.860 23 V CB 1.485 33.302 31.823 -0.010 0.000 0.991 23 V HN 0.676 nan 8.190 nan 0.000 0.427 24 I N 6.104 126.665 120.570 -0.014 0.000 2.347 24 I HA 0.381 4.552 4.170 0.001 0.000 0.283 24 I C -0.125 175.973 176.117 -0.033 0.000 1.058 24 I CA 0.001 61.291 61.300 -0.018 0.000 1.202 24 I CB 0.657 38.650 38.000 -0.012 0.000 1.386 24 I HN 0.394 nan 8.210 nan 0.000 0.475 25 L N 4.968 126.171 121.223 -0.034 0.000 2.448 25 L HA 0.924 5.264 4.340 0.001 0.000 0.258 25 L C 0.738 177.579 176.870 -0.048 0.000 1.104 25 L CA -0.524 54.290 54.840 -0.045 0.000 0.800 25 L CB 1.265 43.303 42.059 -0.035 0.000 1.241 25 L HN 0.713 nan 8.230 nan 0.000 0.472 26 G N -0.143 108.622 108.800 -0.057 0.000 2.350 26 G HA2 0.209 4.169 3.960 0.001 0.000 0.304 26 G HA3 0.209 4.169 3.960 0.001 0.000 0.304 26 G C -3.246 171.613 174.900 -0.069 0.000 1.421 26 G CA -0.763 44.300 45.100 -0.061 0.000 0.934 26 G HN 0.333 nan 8.290 nan 0.000 0.632 27 P HA 0.382 nan 4.420 nan 0.000 0.289 27 P C 0.399 177.631 177.300 -0.113 0.000 1.299 27 P CA -0.464 62.602 63.100 -0.056 0.000 0.766 27 P CB 0.575 32.260 31.700 -0.024 0.000 1.226 28 M N -0.853 118.627 119.600 -0.200 0.000 2.250 28 M HA 0.109 4.589 4.480 0.001 0.000 0.325 28 M C 0.314 176.410 176.300 -0.340 0.000 1.084 28 M CA 0.746 55.735 55.300 -0.518 0.000 1.161 28 M CB -0.814 31.186 32.600 -1.000 0.000 1.481 28 M HN 0.365 nan 8.290 nan 0.000 0.449 29 F N -1.232 118.731 119.950 0.023 0.000 2.988 29 F HA -0.278 4.249 4.527 0.000 0.000 0.287 29 F C 1.344 177.156 175.800 0.019 0.000 0.781 29 F CA 0.440 58.460 58.000 0.033 0.000 1.221 29 F CB -2.429 36.604 39.000 0.055 0.000 1.392 29 F HN 0.719 nan 8.300 nan 0.000 0.425 30 S N -0.620 115.132 115.700 0.086 0.000 2.540 30 S HA 0.515 4.985 4.470 0.001 0.000 0.218 30 S C 1.475 176.097 174.600 0.036 0.000 0.977 30 S CA 0.496 58.728 58.200 0.054 0.000 0.918 30 S CB 1.019 64.225 63.200 0.010 0.000 0.806 30 S HN 1.719 nan 8.310 nan 0.000 0.496 31 G N 2.090 110.914 108.800 0.039 0.000 2.182 31 G HA2 -0.276 3.684 3.960 0.001 0.000 0.248 31 G HA3 -0.276 3.684 3.960 0.001 0.000 0.248 31 G C 0.620 175.527 174.900 0.012 0.000 1.042 31 G CA 0.412 45.531 45.100 0.032 0.000 0.775 31 G HN 0.521 nan 8.290 nan 0.000 0.501 32 K N 0.194 120.590 120.400 -0.007 0.000 2.032 32 K HA -0.103 4.217 4.320 0.001 0.000 0.209 32 K C 2.659 179.257 176.600 -0.002 0.000 1.048 32 K CA 1.768 58.045 56.287 -0.015 0.000 0.927 32 K CB -0.274 32.201 32.500 -0.041 0.000 0.712 32 K HN 0.390 nan 8.250 nan 0.000 0.441 33 S N 0.632 116.333 115.700 0.003 0.000 2.382 33 S HA -0.127 4.343 4.470 0.001 0.000 0.228 33 S C 2.060 176.674 174.600 0.023 0.000 1.027 33 S CA 1.741 59.951 58.200 0.017 0.000 0.991 33 S CB -0.392 62.822 63.200 0.023 0.000 0.823 33 S HN 0.348 nan 8.310 nan 0.000 0.469 34 T N 1.644 116.212 114.554 0.024 0.000 2.737 34 T HA -0.090 4.261 4.350 0.001 0.000 0.265 34 T C 1.887 176.600 174.700 0.021 0.000 1.038 34 T CA 1.536 63.651 62.100 0.025 0.000 1.144 34 T CB -0.337 68.547 68.868 0.027 0.000 0.866 34 T HN 0.398 nan 8.240 nan 0.000 0.434 35 E N 1.196 121.407 120.200 0.017 0.000 2.077 35 E HA -0.102 4.248 4.350 0.001 0.000 0.193 35 E C 2.004 178.616 176.600 0.021 0.000 0.989 35 E CA 0.735 57.144 56.400 0.015 0.000 0.800 35 E CB -0.630 29.075 29.700 0.009 0.000 0.746 35 E HN 0.343 nan 8.360 nan 0.000 0.452 36 L N -0.159 121.077 121.223 0.022 0.000 1.990 36 L HA -0.189 4.151 4.340 0.001 0.000 0.213 36 L C 2.116 179.010 176.870 0.040 0.000 1.072 36 L CA 2.046 56.904 54.840 0.029 0.000 0.755 36 L CB -0.566 41.508 42.059 0.026 0.000 0.889 36 L HN 0.213 nan 8.230 nan 0.000 0.432 37 M N -0.794 118.828 119.600 0.036 0.000 2.175 37 M HA -0.151 4.329 4.480 0.001 0.000 0.264 37 M C 2.428 178.752 176.300 0.040 0.000 1.063 37 M CA 1.451 56.775 55.300 0.040 0.000 1.119 37 M CB -1.354 31.267 32.600 0.035 0.000 1.377 37 M HN 0.365 nan 8.290 nan 0.000 0.415 38 R N 0.363 120.881 120.500 0.030 0.000 2.096 38 R HA -0.161 4.179 4.340 0.001 0.000 0.240 38 R C 2.290 178.604 176.300 0.023 0.000 1.139 38 R CA 1.707 57.819 56.100 0.020 0.000 0.952 38 R CB -0.044 30.262 30.300 0.010 0.000 0.854 38 R HN 0.336 nan 8.270 nan 0.000 0.436 39 R N -0.356 120.168 120.500 0.041 0.000 2.092 39 R HA -0.059 4.281 4.340 0.001 0.000 0.231 39 R C 2.327 178.726 176.300 0.165 0.000 1.119 39 R CA 1.356 57.498 56.100 0.070 0.000 0.970 39 R CB -0.243 30.110 30.300 0.090 0.000 0.864 39 R HN 0.126 nan 8.270 nan 0.000 0.440 40 V N 1.231 121.233 119.914 0.146 0.000 2.295 40 V HA -0.236 3.885 4.120 0.001 0.000 0.246 40 V C 2.310 178.505 176.094 0.169 0.000 1.049 40 V CA 1.696 64.100 62.300 0.174 0.000 1.024 40 V CB -0.474 31.404 31.823 0.091 0.000 0.648 40 V HN 0.303 nan 8.190 nan 0.000 0.447 41 R N -0.266 120.292 120.500 0.096 0.000 2.120 41 R HA -0.122 4.219 4.340 0.001 0.000 0.234 41 R C 2.485 178.813 176.300 0.047 0.000 1.123 41 R CA 1.167 57.310 56.100 0.071 0.000 0.975 41 R CB -0.351 29.975 30.300 0.043 0.000 0.866 41 R HN 0.501 nan 8.270 nan 0.000 0.446 42 R N -0.208 120.287 120.500 -0.008 0.000 2.091 42 R HA -0.126 4.214 4.340 0.001 0.000 0.238 42 R C 1.961 178.160 176.300 -0.167 0.000 1.136 42 R CA 1.633 57.653 56.100 -0.133 0.000 0.959 42 R CB -0.289 29.847 30.300 -0.273 0.000 0.856 42 R HN 0.188 nan 8.270 nan 0.000 0.437 43 F N 0.481 120.414 119.950 -0.029 0.000 2.163 43 F HA -0.127 4.400 4.527 0.001 0.000 0.297 43 F C 2.833 178.728 175.800 0.158 0.000 1.094 43 F CA 1.115 59.097 58.000 -0.030 0.000 1.290 43 F CB -0.311 38.535 39.000 -0.257 0.000 1.017 43 F HN 0.051 nan 8.300 nan 0.000 0.483 44 Q N 0.374 120.341 119.800 0.278 0.000 2.061 44 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 44 Q C 2.300 178.392 176.000 0.153 0.000 0.984 44 Q CA 1.443 57.368 55.803 0.203 0.000 0.846 44 Q CB -0.234 28.584 28.738 0.133 0.000 0.902 44 Q HN 0.343 nan 8.270 nan 0.000 0.421 45 I N 0.418 121.054 120.570 0.111 0.000 2.614 45 I HA -0.136 4.034 4.170 0.001 0.000 0.258 45 I C 1.346 177.512 176.117 0.081 0.000 1.189 45 I CA 1.092 62.436 61.300 0.072 0.000 1.462 45 I CB -0.635 37.388 38.000 0.038 0.000 1.092 45 I HN 0.208 nan 8.210 nan 0.000 0.442 46 A N -0.204 122.699 122.820 0.138 0.000 2.370 46 A HA 0.122 4.443 4.320 0.001 0.000 0.238 46 A C 1.000 178.661 177.584 0.128 0.000 1.289 46 A CA -0.041 52.086 52.037 0.150 0.000 0.885 46 A CB -0.075 19.055 19.000 0.217 0.000 0.961 46 A HN 0.538 nan 8.150 nan 0.000 0.499 47 Q N -2.940 116.927 119.800 0.111 0.000 2.360 47 Q HA -0.203 4.137 4.340 0.001 0.000 0.192 47 Q C -0.966 175.036 176.000 0.004 0.000 0.615 47 Q CA 0.865 56.684 55.803 0.026 0.000 1.355 47 Q CB -2.438 26.271 28.738 -0.048 0.000 1.324 47 Q HN 0.753 nan 8.270 nan 0.000 0.885 48 Y N 1.829 122.181 120.300 0.087 0.000 2.511 48 Y HA 0.110 4.660 4.550 0.001 0.000 0.332 48 Y C 1.252 177.182 175.900 0.049 0.000 1.177 48 Y CA 0.455 58.603 58.100 0.079 0.000 1.422 48 Y CB 0.556 39.099 38.460 0.138 0.000 1.271 48 Y HN -0.152 nan 8.280 nan 0.000 0.550 49 K N 3.440 123.932 120.400 0.154 0.000 2.339 49 K HA 0.327 4.647 4.320 0.001 0.000 0.286 49 K C -0.945 175.711 176.600 0.093 0.000 1.050 49 K CA -0.230 56.114 56.287 0.095 0.000 0.956 49 K CB 0.272 32.802 32.500 0.051 0.000 0.990 49 K HN 0.546 nan 8.250 nan 0.000 0.475 50 C N 3.081 122.425 119.300 0.072 0.000 2.707 50 C HA 0.655 5.116 4.460 0.001 0.000 0.313 50 C C -0.936 174.074 174.990 0.033 0.000 1.209 50 C CA -1.029 58.017 59.018 0.047 0.000 1.635 50 C CB 0.966 28.744 27.740 0.064 0.000 2.206 50 C HN 0.769 nan 8.230 nan 0.000 0.485 51 L N 2.078 123.314 121.223 0.021 0.000 2.470 51 L HA 0.803 5.143 4.340 0.001 0.000 0.268 51 L C -1.121 175.762 176.870 0.020 0.000 0.964 51 L CA -0.075 54.779 54.840 0.023 0.000 0.839 51 L CB 1.700 43.774 42.059 0.025 0.000 1.276 51 L HN 0.538 nan 8.230 nan 0.000 0.403 52 V N 6.121 126.049 119.914 0.024 0.000 2.435 52 V HA 0.526 4.646 4.120 0.001 0.000 0.290 52 V C -0.004 176.103 176.094 0.020 0.000 1.030 52 V CA -0.337 61.978 62.300 0.025 0.000 0.881 52 V CB 1.538 33.381 31.823 0.033 0.000 0.983 52 V HN 0.615 nan 8.190 nan 0.000 0.445 53 I N 4.699 125.276 120.570 0.011 0.000 2.378 53 I HA 0.512 4.682 4.170 0.001 0.000 0.291 53 I C -0.062 176.107 176.117 0.086 0.000 0.992 53 I CA -0.359 60.942 61.300 0.002 0.000 1.154 53 I CB 1.559 39.483 38.000 -0.127 0.000 1.315 53 I HN 0.511 nan 8.210 nan 0.000 0.448 54 K N 4.646 125.132 120.400 0.143 0.000 2.259 54 K HA 0.360 4.680 4.320 0.001 0.000 0.249 54 K C -1.221 175.585 176.600 0.343 0.000 0.942 54 K CA -0.844 55.574 56.287 0.218 0.000 0.816 54 K CB 1.801 34.374 32.500 0.121 0.000 1.155 54 K HN 0.430 nan 8.250 nan 0.000 0.428 55 Y N 2.723 123.135 120.300 0.188 0.000 2.537 55 Y HA 0.108 4.658 4.550 0.001 0.000 0.339 55 Y C 0.795 176.662 175.900 -0.054 0.000 1.066 55 Y CA 0.236 58.333 58.100 -0.006 0.000 1.357 55 Y CB 0.742 39.041 38.460 -0.269 0.000 1.175 55 Y HN 0.783 nan 8.280 nan 0.000 0.525 56 A N 6.152 128.743 122.820 -0.381 0.000 1.908 56 A HA -0.200 4.120 4.320 0.001 0.000 0.218 56 A C 2.074 179.343 177.584 -0.526 0.000 1.181 56 A CA 1.874 53.697 52.037 -0.356 0.000 0.627 56 A CB -0.345 18.511 19.000 -0.241 0.000 0.818 56 A HN 0.841 nan 8.150 nan 0.000 0.445 57 K N -0.181 119.606 120.400 -1.022 0.000 2.439 57 K HA -0.051 4.270 4.320 0.001 0.000 0.197 57 K C -0.049 176.256 176.600 -0.491 0.000 1.041 57 K CA 0.364 56.203 56.287 -0.747 0.000 0.970 57 K CB -0.011 32.012 32.500 -0.796 0.000 0.773 57 K HN 0.390 nan 8.250 nan 0.000 0.479 58 D N 1.868 122.011 120.400 -0.428 0.000 2.374 58 D HA -0.023 4.617 4.640 0.001 0.000 0.240 58 D C 0.359 176.596 176.300 -0.105 0.000 1.229 58 D CA 0.290 54.200 54.000 -0.150 0.000 0.895 58 D CB 0.996 41.797 40.800 0.003 0.000 1.046 58 D HN 0.135 nan 8.370 nan 0.000 0.498 59 T N 0.811 115.315 114.554 -0.083 0.000 3.206 59 T HA 0.207 4.558 4.350 0.001 0.000 0.253 59 T C 1.066 175.755 174.700 -0.018 0.000 1.042 59 T CA -0.455 61.610 62.100 -0.058 0.000 0.931 59 T CB 0.395 69.226 68.868 -0.062 0.000 1.029 59 T HN 0.170 nan 8.240 nan 0.000 0.564 76 L N 4.355 125.592 121.223 0.022 0.000 2.369 76 L HA 0.340 4.680 4.340 0.001 0.000 0.279 76 L C -1.797 175.091 176.870 0.030 0.000 1.108 76 L CA -1.584 53.267 54.840 0.018 0.000 0.852 76 L CB 1.100 43.163 42.059 0.008 0.000 1.169 76 L HN 0.498 nan 8.230 nan 0.000 0.452 77 P HA 0.263 nan 4.420 nan 0.000 0.271 77 P C -0.999 176.331 177.300 0.050 0.000 1.216 77 P CA -0.187 62.933 63.100 0.034 0.000 0.771 77 P CB 1.557 33.253 31.700 -0.008 0.000 0.864 78 A N 2.107 125.003 122.820 0.127 0.000 2.606 78 A HA 0.519 4.840 4.320 0.001 0.000 0.293 78 A C 0.316 178.104 177.584 0.341 0.000 1.082 78 A CA -0.464 51.684 52.037 0.186 0.000 0.685 78 A CB 0.638 19.716 19.000 0.129 0.000 1.284 78 A HN 0.507 nan 8.150 nan 0.000 0.408 79 C N -0.032 119.436 119.300 0.280 0.000 3.097 79 C HA 0.521 4.981 4.460 0.001 0.000 0.335 79 C C 0.269 175.517 174.990 0.429 0.000 1.283 79 C CA 0.168 59.363 59.018 0.294 0.000 1.778 79 C CB -0.859 26.940 27.740 0.098 0.000 2.365 79 C HN 0.618 nan 8.230 nan 0.000 0.627 80 L N 0.575 121.990 121.223 0.319 0.000 2.408 80 L HA 0.378 4.718 4.340 0.001 0.000 0.268 80 L C 0.406 177.258 176.870 -0.030 0.000 0.986 80 L CA -0.436 54.532 54.840 0.213 0.000 0.820 80 L CB 1.933 44.057 42.059 0.109 0.000 1.303 80 L HN 0.141 nan 8.230 nan 0.000 0.411 81 L N 2.047 123.098 121.223 -0.288 0.000 2.275 81 L HA -0.046 4.295 4.340 0.001 0.000 0.215 81 L C 2.495 179.096 176.870 -0.449 0.000 1.119 81 L CA 0.879 55.252 54.840 -0.778 0.000 0.790 81 L CB -0.425 40.753 42.059 -1.469 0.000 0.919 81 L HN 0.687 nan 8.230 nan 0.000 0.443 82 R N 0.620 121.045 120.500 -0.125 0.000 2.105 82 R HA -0.199 4.141 4.340 0.001 0.000 0.239 82 R C 1.272 177.579 176.300 0.012 0.000 1.135 82 R CA 1.889 58.004 56.100 0.025 0.000 0.967 82 R CB -0.158 30.170 30.300 0.046 0.000 0.861 82 R HN 0.338 nan 8.270 nan 0.000 0.442 83 D N -0.460 119.928 120.400 -0.020 0.000 2.378 83 D HA -0.044 4.597 4.640 0.001 0.000 0.227 83 D C 0.915 177.208 176.300 -0.011 0.000 1.012 83 D CA 0.639 54.637 54.000 -0.004 0.000 0.905 83 D CB 0.549 41.353 40.800 0.007 0.000 0.895 83 D HN 0.147 nan 8.370 nan 0.000 0.532 84 V N -0.246 119.648 119.914 -0.034 0.000 3.382 84 V HA 0.216 4.337 4.120 0.001 0.000 0.296 84 V C 1.897 178.033 176.094 0.069 0.000 1.529 84 V CA 0.321 62.612 62.300 -0.015 0.000 1.048 84 V CB 0.758 32.536 31.823 -0.076 0.000 0.878 84 V HN 0.070 nan 8.190 nan 0.000 0.442 85 A N 0.371 123.275 122.820 0.140 0.000 1.978 85 A HA -0.299 4.021 4.320 0.001 0.000 0.220 85 A C 2.054 179.712 177.584 0.124 0.000 1.170 85 A CA 2.503 54.701 52.037 0.268 0.000 0.636 85 A CB -0.236 18.928 19.000 0.272 0.000 0.810 85 A HN 0.555 nan 8.150 nan 0.000 0.448 86 Q N -0.252 119.593 119.800 0.074 0.000 2.079 86 Q HA -0.178 4.163 4.340 0.001 0.000 0.200 86 Q C 1.754 177.775 176.000 0.036 0.000 0.974 86 Q CA 2.050 57.879 55.803 0.042 0.000 0.840 86 Q CB -0.206 28.550 28.738 0.031 0.000 0.898 86 Q HN 0.680 nan 8.270 nan 0.000 0.430 87 E N -0.074 120.150 120.200 0.041 0.000 2.106 87 E HA -0.102 4.248 4.350 0.001 0.000 0.192 87 E C 1.738 178.363 176.600 0.041 0.000 0.984 87 E CA 1.223 57.644 56.400 0.034 0.000 0.806 87 E CB -0.291 29.426 29.700 0.028 0.000 0.750 87 E HN 0.489 nan 8.360 nan 0.000 0.458 88 A N 0.321 123.184 122.820 0.072 0.000 2.014 88 A HA -0.080 4.240 4.320 0.001 0.000 0.218 88 A C 1.860 179.455 177.584 0.018 0.000 1.163 88 A CA 0.689 52.773 52.037 0.079 0.000 0.652 88 A CB -0.216 18.914 19.000 0.216 0.000 0.808 88 A HN 0.145 nan 8.150 nan 0.000 0.449 89 L N -0.479 120.749 121.223 0.010 0.000 2.217 89 L HA 0.024 4.365 4.340 0.001 0.000 0.211 89 L C 2.134 178.997 176.870 -0.012 0.000 1.107 89 L CA 1.576 56.405 54.840 -0.017 0.000 0.783 89 L CB -1.095 40.956 42.059 -0.014 0.000 0.919 89 L HN 0.381 nan 8.230 nan 0.000 0.442 90 G N -1.335 107.466 108.800 0.001 0.000 3.496 90 G HA2 0.354 4.315 3.960 0.001 0.000 0.273 90 G HA3 0.354 4.315 3.960 0.001 0.000 0.273 90 G C -0.338 174.566 174.900 0.006 0.000 1.279 90 G CA 0.105 45.206 45.100 0.002 0.000 1.041 90 G HN 0.059 nan 8.290 nan 0.000 0.539 91 V N -0.931 118.984 119.914 0.003 0.000 3.049 91 V HA 0.592 4.712 4.120 0.001 0.000 0.309 91 V C 0.590 176.684 176.094 0.001 0.000 1.148 91 V CA -0.031 62.275 62.300 0.010 0.000 0.990 91 V CB 1.986 33.816 31.823 0.012 0.000 1.039 91 V HN 0.193 nan 8.190 nan 0.000 0.430 92 A N 3.373 126.208 122.820 0.025 0.000 1.984 92 A HA 0.410 4.730 4.320 0.001 0.000 0.214 92 A C 0.432 177.962 177.584 -0.089 0.000 1.173 92 A CA 0.603 52.656 52.037 0.026 0.000 0.673 92 A CB 0.269 19.384 19.000 0.192 0.000 0.830 92 A HN 0.663 nan 8.150 nan 0.000 0.453 93 V N 1.113 120.957 119.914 -0.117 0.000 2.483 93 V HA 0.428 4.549 4.120 0.001 0.000 0.297 93 V C -1.036 174.984 176.094 -0.122 0.000 1.027 93 V CA -0.310 61.842 62.300 -0.246 0.000 0.855 93 V CB 1.466 33.036 31.823 -0.421 0.000 0.995 93 V HN 0.341 nan 8.190 nan 0.000 0.424 94 I N 4.090 124.594 120.570 -0.110 0.000 2.382 94 I HA 0.614 4.784 4.170 0.001 0.000 0.286 94 I C 0.747 176.850 176.117 -0.023 0.000 1.002 94 I CA -0.281 61.000 61.300 -0.032 0.000 1.135 94 I CB 1.795 39.805 38.000 0.018 0.000 1.288 94 I HN 0.696 nan 8.210 nan 0.000 0.448 95 G N 7.088 115.887 108.800 -0.003 0.000 2.356 95 G HA2 0.765 4.725 3.960 0.001 0.000 0.322 95 G HA3 0.765 4.725 3.960 0.001 0.000 0.322 95 G C -0.718 174.190 174.900 0.014 0.000 1.125 95 G CA -0.402 44.703 45.100 0.009 0.000 0.885 95 G HN 0.516 nan 8.290 nan 0.000 0.467 96 I N 1.715 122.295 120.570 0.017 0.000 2.439 96 I HA 0.210 4.380 4.170 0.001 0.000 0.285 96 I C -1.079 175.075 176.117 0.062 0.000 1.021 96 I CA -0.725 60.587 61.300 0.018 0.000 1.091 96 I CB 2.243 40.227 38.000 -0.027 0.000 1.242 96 I HN 0.352 nan 8.210 nan 0.000 0.439 97 D N 5.471 125.936 120.400 0.108 0.000 2.175 97 D HA 0.244 4.884 4.640 0.001 0.000 0.248 97 D C -0.133 176.264 176.300 0.162 0.000 1.047 97 D CA 0.226 54.289 54.000 0.105 0.000 0.883 97 D CB 0.933 41.790 40.800 0.095 0.000 1.180 97 D HN 0.533 nan 8.370 nan 0.000 0.438 98 E N 1.604 121.837 120.200 0.054 0.000 2.252 98 E HA -0.204 4.147 4.350 0.001 0.000 0.218 98 E C 0.923 177.486 176.600 -0.061 0.000 1.253 98 E CA 0.409 56.789 56.400 -0.033 0.000 0.705 98 E CB -1.293 28.472 29.700 0.107 0.000 1.172 98 E HN 0.669 nan 8.360 nan 0.000 0.369 99 G N 1.343 110.138 108.800 -0.009 0.000 2.498 99 G HA2 -0.319 3.641 3.960 0.001 0.000 0.219 99 G HA3 -0.319 3.641 3.960 0.001 0.000 0.219 99 G C 1.466 176.317 174.900 -0.082 0.000 1.119 99 G CA 0.834 46.004 45.100 0.117 0.000 0.766 99 G HN 0.470 nan 8.290 nan 0.000 0.552 100 Q N -0.025 119.518 119.800 -0.429 0.000 2.297 100 Q HA -0.081 4.260 4.340 0.001 0.000 0.208 100 Q C 1.657 177.278 176.000 -0.632 0.000 0.981 100 Q CA 0.977 56.395 55.803 -0.642 0.000 0.876 100 Q CB -0.678 27.281 28.738 -1.298 0.000 0.921 100 Q HN 0.563 nan 8.270 nan 0.000 0.446 101 F N -0.263 119.305 119.950 -0.636 0.000 2.765 101 F HA 0.246 4.773 4.527 0.001 0.000 0.302 101 F C 0.087 175.382 175.800 -0.842 0.000 1.111 101 F CA -0.584 56.863 58.000 -0.922 0.000 1.359 101 F CB 0.433 38.311 39.000 -1.871 0.000 1.097 101 F HN -0.136 nan 8.300 nan 0.000 0.577 102 F N 1.173 121.046 119.950 -0.129 0.000 2.405 102 F HA 0.314 4.841 4.527 0.000 0.000 0.355 102 F C -1.649 174.138 175.800 -0.020 0.000 1.121 102 F CA -2.911 55.058 58.000 -0.051 0.000 1.112 102 F CB 0.571 39.528 39.000 -0.072 0.000 1.126 102 F HN -0.221 nan 8.300 nan 0.000 0.481 103 P HA -0.128 nan 4.420 nan 0.000 0.222 103 P C 0.519 177.887 177.300 0.113 0.000 1.147 103 P CA 1.180 64.350 63.100 0.117 0.000 0.790 103 P CB 0.143 31.906 31.700 0.104 0.000 0.780 104 D N -1.602 118.877 120.400 0.133 0.000 2.368 104 D HA 0.021 4.661 4.640 0.001 0.000 0.218 104 D C 1.533 177.902 176.300 0.115 0.000 1.112 104 D CA -0.507 53.558 54.000 0.108 0.000 0.834 104 D CB -0.842 40.014 40.800 0.093 0.000 0.953 104 D HN 0.048 nan 8.370 nan 0.000 0.505 105 I N 0.787 121.429 120.570 0.120 0.000 2.113 105 I HA -0.326 3.844 4.170 0.001 0.000 0.242 105 I C 1.933 178.121 176.117 0.118 0.000 1.064 105 I CA 1.392 62.756 61.300 0.106 0.000 1.320 105 I CB -0.076 37.992 38.000 0.115 0.000 1.028 105 I HN -0.068 nan 8.210 nan 0.000 0.406 106 V N 0.831 120.798 119.914 0.089 0.000 2.233 106 V HA -0.263 3.857 4.120 0.001 0.000 0.247 106 V C 2.577 178.713 176.094 0.069 0.000 1.050 106 V CA 2.186 64.526 62.300 0.066 0.000 1.010 106 V CB -0.939 30.912 31.823 0.047 0.000 0.637 106 V HN 0.433 nan 8.190 nan 0.000 0.444 107 E N -0.585 119.664 120.200 0.082 0.000 2.106 107 E HA -0.170 4.181 4.350 0.001 0.000 0.192 107 E C 1.947 178.593 176.600 0.077 0.000 0.984 107 E CA 1.153 57.593 56.400 0.066 0.000 0.806 107 E CB -0.451 29.290 29.700 0.067 0.000 0.750 107 E HN 0.624 nan 8.360 nan 0.000 0.458 108 F N 1.296 121.231 119.950 -0.025 0.000 2.069 108 F HA -0.271 4.256 4.527 0.000 0.000 0.298 108 F C 2.419 178.188 175.800 -0.051 0.000 1.113 108 F CA 1.538 59.511 58.000 -0.045 0.000 1.214 108 F CB -0.445 38.511 39.000 -0.073 0.000 0.978 108 F HN -0.002 nan 8.300 nan 0.000 0.474 109 C N 0.253 119.607 119.300 0.090 0.000 2.413 109 C HA -0.183 4.277 4.460 0.001 0.000 0.276 109 C C 2.691 177.622 174.990 -0.097 0.000 1.236 109 C CA 1.487 60.495 59.018 -0.017 0.000 1.735 109 C CB -1.188 26.585 27.740 0.055 0.000 2.031 109 C HN 0.622 nan 8.230 nan 0.000 0.474 110 E N 1.417 121.582 120.200 -0.057 0.000 2.077 110 E HA -0.119 4.231 4.350 0.001 0.000 0.193 110 E C 2.068 178.608 176.600 -0.100 0.000 0.989 110 E CA 1.805 58.168 56.400 -0.062 0.000 0.800 110 E CB -0.346 29.336 29.700 -0.030 0.000 0.746 110 E HN 0.524 nan 8.360 nan 0.000 0.452 111 A N 0.300 123.040 122.820 -0.134 0.000 1.898 111 A HA -0.130 4.190 4.320 0.001 0.000 0.216 111 A C 2.168 179.620 177.584 -0.220 0.000 1.181 111 A CA 1.736 53.678 52.037 -0.159 0.000 0.620 111 A CB -0.426 18.479 19.000 -0.158 0.000 0.819 111 A HN 0.277 nan 8.150 nan 0.000 0.442 112 M N -0.358 119.035 119.600 -0.345 0.000 2.132 112 M HA -0.062 4.418 4.480 0.001 0.000 0.263 112 M C 2.490 178.667 176.300 -0.206 0.000 1.065 112 M CA 1.526 56.617 55.300 -0.348 0.000 1.122 112 M CB -1.504 30.773 32.600 -0.539 0.000 1.365 112 M HN 0.482 nan 8.290 nan 0.000 0.411 113 A N 0.636 123.356 122.820 -0.166 0.000 1.930 113 A HA -0.148 4.173 4.320 0.001 0.000 0.217 113 A C 1.929 179.459 177.584 -0.089 0.000 1.175 113 A CA 1.538 53.508 52.037 -0.113 0.000 0.627 113 A CB -0.688 18.259 19.000 -0.087 0.000 0.815 113 A HN 0.492 nan 8.150 nan 0.000 0.443 114 N N 0.305 118.951 118.700 -0.089 0.000 2.459 114 N HA -0.008 4.732 4.740 0.001 0.000 0.181 114 N C 1.445 176.915 175.510 -0.067 0.000 1.046 114 N CA 1.123 54.132 53.050 -0.068 0.000 0.904 114 N CB -0.304 38.147 38.487 -0.060 0.000 0.964 114 N HN 0.480 nan 8.380 nan 0.000 0.444 115 A N -0.231 122.536 122.820 -0.088 0.000 2.251 115 A HA 0.426 4.747 4.320 0.001 0.000 0.209 115 A C 1.472 179.016 177.584 -0.067 0.000 1.187 115 A CA 0.753 52.743 52.037 -0.079 0.000 0.823 115 A CB -0.148 18.791 19.000 -0.100 0.000 0.846 115 A HN 0.288 nan 8.150 nan 0.000 0.486 116 G N -1.054 107.705 108.800 -0.067 0.000 2.179 116 G HA2 -0.197 3.764 3.960 0.001 0.000 0.220 116 G HA3 -0.197 3.764 3.960 0.001 0.000 0.220 116 G C 0.104 174.965 174.900 -0.066 0.000 0.990 116 G CA 0.241 45.309 45.100 -0.052 0.000 0.646 116 G HN 0.475 nan 8.290 nan 0.000 0.517 117 K N 1.191 121.534 120.400 -0.095 0.000 2.185 117 K HA 0.608 4.928 4.320 0.001 0.000 0.271 117 K C 0.359 176.871 176.600 -0.147 0.000 1.013 117 K CA 0.110 56.325 56.287 -0.120 0.000 0.943 117 K CB 0.909 33.327 32.500 -0.136 0.000 0.998 117 K HN 0.054 nan 8.250 nan 0.000 0.468 118 T N 2.096 116.522 114.554 -0.213 0.000 2.727 118 T HA 0.266 4.616 4.350 0.001 0.000 0.298 118 T C -0.568 174.003 174.700 -0.215 0.000 0.942 118 T CA -0.630 61.313 62.100 -0.262 0.000 0.997 118 T CB 0.203 68.766 68.868 -0.509 0.000 0.917 118 T HN 0.126 nan 8.240 nan 0.000 0.487 119 V N 6.061 125.893 119.914 -0.136 0.000 2.370 119 V HA 0.495 4.615 4.120 0.001 0.000 0.283 119 V C 0.006 176.067 176.094 -0.054 0.000 1.023 119 V CA -0.785 61.465 62.300 -0.083 0.000 0.857 119 V CB 1.083 32.870 31.823 -0.061 0.000 0.985 119 V HN 0.774 nan 8.190 nan 0.000 0.443 120 I N 5.243 125.792 120.570 -0.036 0.000 2.418 120 I HA 0.512 4.682 4.170 0.001 0.000 0.287 120 I C -0.734 175.385 176.117 0.004 0.000 1.008 120 I CA -0.736 60.558 61.300 -0.011 0.000 1.104 120 I CB 2.045 40.046 38.000 0.002 0.000 1.264 120 I HN 0.275 nan 8.210 nan 0.000 0.438 121 V N 5.324 125.241 119.914 0.004 0.000 2.409 121 V HA 0.650 4.771 4.120 0.001 0.000 0.291 121 V C 0.277 176.368 176.094 -0.004 0.000 1.020 121 V CA -0.607 61.697 62.300 0.006 0.000 0.848 121 V CB 1.562 33.389 31.823 0.007 0.000 0.990 121 V HN 0.813 nan 8.190 nan 0.000 0.430 122 A N 4.065 126.883 122.820 -0.003 0.000 2.290 122 A HA 0.964 5.284 4.320 0.001 0.000 0.310 122 A C 0.090 177.640 177.584 -0.056 0.000 1.202 122 A CA 0.032 52.055 52.037 -0.023 0.000 0.837 122 A CB 0.989 19.982 19.000 -0.012 0.000 1.139 122 A HN 1.637 nan 8.150 nan 0.000 0.509 123 A N 2.069 124.831 122.820 -0.096 0.000 2.577 123 A HA 0.566 4.887 4.320 0.001 0.000 0.297 123 A C -1.294 176.174 177.584 -0.192 0.000 1.060 123 A CA -0.599 51.333 52.037 -0.175 0.000 0.697 123 A CB 0.610 19.515 19.000 -0.158 0.000 1.281 123 A HN 0.837 nan 8.150 nan 0.000 0.402 124 L N 2.735 123.775 121.223 -0.305 0.000 2.462 124 L HA 0.155 4.495 4.340 0.001 0.000 0.272 124 L C 1.541 178.336 176.870 -0.125 0.000 1.166 124 L CA 0.683 55.386 54.840 -0.229 0.000 0.880 124 L CB 0.275 42.139 42.059 -0.326 0.000 1.142 124 L HN 0.885 nan 8.230 nan 0.000 0.473 125 D N 1.439 121.816 120.400 -0.038 0.000 2.194 125 D HA 0.003 4.643 4.640 0.001 0.000 0.204 125 D C 0.671 177.014 176.300 0.071 0.000 0.964 125 D CA 0.605 54.609 54.000 0.007 0.000 0.846 125 D CB 0.344 41.144 40.800 -0.001 0.000 0.962 125 D HN 0.485 nan 8.370 nan 0.000 0.490 126 G N 0.161 109.022 108.800 0.102 0.000 2.524 126 G HA2 0.475 4.436 3.960 0.001 0.000 0.310 126 G HA3 0.475 4.436 3.960 0.001 0.000 0.310 126 G C -0.050 174.951 174.900 0.169 0.000 1.279 126 G CA -0.235 44.925 45.100 0.099 0.000 0.974 126 G HN 0.202 nan 8.290 nan 0.000 0.484 127 T N -1.361 113.177 114.554 -0.026 0.000 2.729 127 T HA 0.287 4.637 4.350 0.001 0.000 0.298 127 T C 1.516 176.250 174.700 0.057 0.000 1.013 127 T CA 0.166 62.191 62.100 -0.125 0.000 0.957 127 T CB 0.449 69.057 68.868 -0.434 0.000 1.130 127 T HN 0.907 nan 8.240 nan 0.000 0.526 128 F N -0.305 119.685 119.950 0.067 0.000 2.373 128 F HA 0.075 4.602 4.527 0.001 0.000 0.300 128 F C 2.020 177.933 175.800 0.189 0.000 1.080 128 F CA 0.439 58.554 58.000 0.193 0.000 1.417 128 F CB -0.830 38.314 39.000 0.240 0.000 1.070 128 F HN 0.468 nan 8.300 nan 0.000 0.546 129 Q N 0.577 120.004 119.800 -0.621 0.000 2.247 129 Q HA 0.217 4.558 4.340 0.001 0.000 0.204 129 Q C -0.032 175.823 176.000 -0.242 0.000 0.872 129 Q CA -0.256 55.272 55.803 -0.459 0.000 0.951 129 Q CB 0.124 28.463 28.738 -0.664 0.000 1.099 129 Q HN 0.414 nan 8.270 nan 0.000 0.501 130 R N 0.629 120.998 120.500 -0.218 0.000 3.516 130 R HA -0.187 4.154 4.340 0.001 0.000 0.271 130 R C -0.760 175.440 176.300 -0.167 0.000 1.098 130 R CA 0.767 56.729 56.100 -0.230 0.000 0.732 130 R CB -1.740 28.273 30.300 -0.477 0.000 1.152 130 R HN 0.163 nan 8.270 nan 0.000 0.455 131 K N 0.375 120.676 120.400 -0.165 0.000 2.166 131 K HA 0.410 4.730 4.320 0.001 0.000 0.245 131 K C -2.414 174.129 176.600 -0.095 0.000 0.967 131 K CA -2.278 53.930 56.287 -0.131 0.000 0.863 131 K CB 1.081 33.484 32.500 -0.162 0.000 1.107 131 K HN -0.245 nan 8.250 nan 0.000 0.436 132 P HA -0.112 nan 4.420 nan 0.000 0.262 132 P C -0.965 176.331 177.300 -0.006 0.000 1.182 132 P CA 0.445 63.538 63.100 -0.012 0.000 0.761 132 P CB 0.163 31.858 31.700 -0.009 0.000 0.795 133 F N 4.052 123.948 119.950 -0.089 0.000 2.464 133 F HA 0.318 4.845 4.527 0.000 0.000 0.353 133 F C 1.521 177.247 175.800 -0.123 0.000 1.191 133 F CA 0.644 58.570 58.000 -0.124 0.000 1.147 133 F CB -0.409 38.475 39.000 -0.193 0.000 1.294 133 F HN 0.639 nan 8.300 nan 0.000 0.583 134 G N 3.612 112.511 108.800 0.165 0.000 2.611 134 G HA2 -0.360 3.600 3.960 0.001 0.000 0.301 134 G HA3 -0.360 3.600 3.960 0.001 0.000 0.301 134 G C 0.742 175.681 174.900 0.065 0.000 1.233 134 G CA 0.168 45.336 45.100 0.114 0.000 0.993 134 G HN 1.152 nan 8.290 nan 0.000 0.553 135 A N -1.012 121.840 122.820 0.053 0.000 2.345 135 A HA 0.567 4.887 4.320 0.001 0.000 0.225 135 A C 2.118 179.718 177.584 0.027 0.000 1.243 135 A CA 1.281 53.340 52.037 0.037 0.000 0.875 135 A CB -0.095 18.929 19.000 0.040 0.000 0.929 135 A HN 1.246 nan 8.150 nan 0.000 0.502 136 I N -0.021 120.561 120.570 0.020 0.000 2.264 136 I HA -0.224 3.946 4.170 0.001 0.000 0.248 136 I C 1.953 178.070 176.117 0.001 0.000 1.111 136 I CA 1.425 62.723 61.300 -0.004 0.000 1.382 136 I CB -0.135 37.837 38.000 -0.047 0.000 1.060 136 I HN 0.405 nan 8.210 nan 0.000 0.418 137 L N 0.125 121.353 121.223 0.008 0.000 2.362 137 L HA -0.130 4.210 4.340 0.001 0.000 0.219 137 L C 1.863 178.736 176.870 0.005 0.000 1.134 137 L CA 0.485 55.328 54.840 0.005 0.000 0.807 137 L CB -0.900 41.163 42.059 0.006 0.000 0.927 137 L HN 0.274 nan 8.230 nan 0.000 0.447 138 N N 0.376 119.082 118.700 0.010 0.000 2.443 138 N HA -0.117 4.623 4.740 0.001 0.000 0.184 138 N C 1.865 177.380 175.510 0.009 0.000 1.037 138 N CA 0.968 54.024 53.050 0.010 0.000 0.896 138 N CB -0.065 38.432 38.487 0.015 0.000 0.959 138 N HN 0.390 nan 8.380 nan 0.000 0.442 139 L N 0.136 121.363 121.223 0.008 0.000 2.141 139 L HA -0.093 4.247 4.340 0.001 0.000 0.209 139 L C 2.038 178.908 176.870 0.001 0.000 1.094 139 L CA 0.438 55.281 54.840 0.006 0.000 0.763 139 L CB -0.206 41.856 42.059 0.006 0.000 0.908 139 L HN -0.043 nan 8.230 nan 0.000 0.437 140 V N 0.591 120.505 119.914 -0.000 0.000 2.252 140 V HA -0.210 3.910 4.120 0.001 0.000 0.249 140 V C -0.172 175.921 176.094 -0.002 0.000 1.056 140 V CA 2.093 64.391 62.300 -0.002 0.000 1.022 140 V CB -1.736 30.086 31.823 -0.002 0.000 0.641 140 V HN 0.390 nan 8.190 nan 0.000 0.445 141 P HA -0.053 nan 4.420 nan 0.000 0.225 141 P C 1.485 178.783 177.300 -0.003 0.000 1.148 141 P CA 1.151 64.250 63.100 -0.002 0.000 0.779 141 P CB -0.064 31.636 31.700 -0.001 0.000 0.780 142 L N -2.398 118.822 121.223 -0.004 0.000 2.529 142 L HA 0.218 4.558 4.340 0.001 0.000 0.223 142 L C 1.124 177.989 176.870 -0.010 0.000 1.113 142 L CA -0.273 54.563 54.840 -0.007 0.000 0.861 142 L CB -0.356 41.699 42.059 -0.006 0.000 1.012 142 L HN -0.151 nan 8.230 nan 0.000 0.461 143 A N 0.461 123.277 122.820 -0.007 0.000 2.306 143 A HA 0.349 4.669 4.320 0.001 0.000 0.314 143 A C 1.035 178.615 177.584 -0.007 0.000 1.164 143 A CA -0.553 51.479 52.037 -0.009 0.000 0.822 143 A CB 0.575 19.572 19.000 -0.007 0.000 1.130 143 A HN 0.241 nan 8.150 nan 0.000 0.496 144 E N 1.071 121.267 120.200 -0.008 0.000 2.371 144 E HA 0.016 4.366 4.350 0.001 0.000 0.194 144 E C 0.393 176.992 176.600 -0.001 0.000 1.012 144 E CA 0.903 57.301 56.400 -0.004 0.000 0.860 144 E CB 0.000 29.698 29.700 -0.004 0.000 0.811 144 E HN 0.385 nan 8.360 nan 0.000 0.502 145 S N 0.307 116.007 115.700 -0.001 0.000 2.614 145 S HA 0.514 4.984 4.470 0.001 0.000 0.288 145 S C -1.236 173.363 174.600 -0.001 0.000 1.137 145 S CA -0.663 57.538 58.200 0.001 0.000 0.992 145 S CB 1.529 64.733 63.200 0.007 0.000 1.026 145 S HN -0.019 nan 8.310 nan 0.000 0.486 146 V N 4.614 124.527 119.914 -0.003 0.000 2.733 146 V HA 0.747 4.867 4.120 0.001 0.000 0.306 146 V C -0.724 175.367 176.094 -0.006 0.000 1.084 146 V CA -0.686 61.611 62.300 -0.005 0.000 0.905 146 V CB 1.665 33.485 31.823 -0.006 0.000 1.010 146 V HN 0.721 nan 8.190 nan 0.000 0.424 147 V N 4.142 124.050 119.914 -0.009 0.000 2.925 147 V HA 0.660 4.781 4.120 0.001 0.000 0.311 147 V C -0.811 175.272 176.094 -0.017 0.000 1.104 147 V CA -0.708 61.586 62.300 -0.011 0.000 0.954 147 V CB 2.319 34.136 31.823 -0.009 0.000 1.022 147 V HN 0.926 nan 8.190 nan 0.000 0.427 148 K N 5.734 126.122 120.400 -0.021 0.000 2.394 148 K HA 0.618 4.938 4.320 0.001 0.000 0.260 148 K C -1.015 175.565 176.600 -0.034 0.000 0.967 148 K CA -0.596 55.672 56.287 -0.030 0.000 0.855 148 K CB 1.252 33.731 32.500 -0.034 0.000 1.101 148 K HN 0.675 nan 8.250 nan 0.000 0.433 149 L N 2.362 123.564 121.223 -0.034 0.000 2.475 149 L HA 0.355 4.696 4.340 0.001 0.000 0.253 149 L C 0.692 177.537 176.870 -0.042 0.000 1.198 149 L CA -0.530 54.292 54.840 -0.029 0.000 0.814 149 L CB 1.195 43.242 42.059 -0.020 0.000 1.134 149 L HN 0.758 nan 8.230 nan 0.000 0.478 150 T N -1.457 113.079 114.554 -0.030 0.000 2.885 150 T HA 0.775 5.126 4.350 0.001 0.000 0.285 150 T C -0.356 174.343 174.700 -0.002 0.000 1.019 150 T CA -0.692 61.386 62.100 -0.036 0.000 1.010 150 T CB 2.049 70.895 68.868 -0.036 0.000 1.022 150 T HN 0.703 nan 8.240 nan 0.000 0.466 151 A N 1.846 124.672 122.820 0.009 0.000 2.452 151 A HA 0.848 5.168 4.320 0.001 0.000 0.285 151 A C -0.388 177.229 177.584 0.054 0.000 1.209 151 A CA -0.880 51.195 52.037 0.062 0.000 0.940 151 A CB 0.886 19.961 19.000 0.126 0.000 1.440 151 A HN 0.862 nan 8.150 nan 0.000 0.480 152 V N -0.009 119.951 119.914 0.078 0.000 2.435 152 V HA 0.265 4.385 4.120 0.001 0.000 0.290 152 V C 0.256 176.386 176.094 0.060 0.000 1.030 152 V CA -0.717 61.627 62.300 0.074 0.000 0.881 152 V CB 0.958 32.837 31.823 0.094 0.000 0.983 152 V HN 0.956 nan 8.190 nan 0.000 0.445 153 C N 6.589 125.906 119.300 0.028 0.000 2.638 153 C HA 0.163 4.623 4.460 0.001 0.000 0.410 153 C C 1.760 176.640 174.990 -0.183 0.000 1.404 153 C CA -0.037 58.955 59.018 -0.044 0.000 1.651 153 C CB -0.840 26.866 27.740 -0.057 0.000 2.495 153 C HN 0.968 nan 8.230 nan 0.000 0.606 154 M N 3.324 122.784 119.600 -0.234 0.000 2.618 154 M HA 0.030 4.511 4.480 0.001 0.000 0.240 154 M C 1.661 177.565 176.300 -0.660 0.000 1.123 154 M CA 1.257 56.319 55.300 -0.396 0.000 1.060 154 M CB -0.056 32.220 32.600 -0.540 0.000 1.535 154 M HN 0.788 nan 8.290 nan 0.000 0.507 155 E N -1.170 118.657 120.200 -0.622 0.000 2.399 155 E HA -0.007 4.343 4.350 0.001 0.000 0.205 155 E C 1.573 177.758 176.600 -0.692 0.000 0.906 155 E CA 0.498 56.575 56.400 -0.539 0.000 0.998 155 E CB 0.652 30.229 29.700 -0.206 0.000 1.002 155 E HN 0.657 nan 8.360 nan 0.000 0.501 156 C N -1.674 117.208 119.300 -0.696 0.000 3.882 156 C HA 0.393 4.853 4.460 0.001 0.000 0.340 156 C C 0.527 175.358 174.990 -0.264 0.000 1.563 156 C CA -0.516 58.245 59.018 -0.429 0.000 1.870 156 C CB -0.837 26.824 27.740 -0.132 0.000 2.795 156 C HN 0.498 nan 8.230 nan 0.000 0.692 157 F N 0.470 120.417 119.950 -0.005 0.000 2.953 157 F HA -0.175 4.352 4.527 0.000 0.000 0.292 157 F C 0.999 176.800 175.800 0.001 0.000 0.747 157 F CA 0.920 58.914 58.000 -0.010 0.000 1.222 157 F CB -2.050 36.940 39.000 -0.017 0.000 1.457 157 F HN 0.377 nan 8.300 nan 0.000 0.383 158 R N 0.968 121.523 120.500 0.090 0.000 2.571 158 R HA 0.365 4.705 4.340 0.001 0.000 0.259 158 R C 0.648 176.976 176.300 0.048 0.000 1.226 158 R CA -0.861 55.279 56.100 0.068 0.000 1.157 158 R CB 0.359 30.688 30.300 0.049 0.000 1.220 158 R HN 0.230 nan 8.270 nan 0.000 0.605 159 E N 0.129 120.348 120.200 0.031 0.000 2.392 159 E HA 0.170 4.521 4.350 0.001 0.000 0.264 159 E C -0.863 175.729 176.600 -0.013 0.000 1.024 159 E CA -0.049 56.356 56.400 0.010 0.000 0.903 159 E CB 1.133 30.831 29.700 -0.003 0.000 0.963 159 E HN 0.450 nan 8.360 nan 0.000 0.432 160 A N 1.750 124.553 122.820 -0.027 0.000 2.342 160 A HA 0.613 4.933 4.320 0.001 0.000 0.323 160 A C 0.104 177.582 177.584 -0.177 0.000 1.125 160 A CA -0.207 51.794 52.037 -0.060 0.000 0.785 160 A CB 1.612 20.625 19.000 0.021 0.000 1.221 160 A HN 0.644 nan 8.150 nan 0.000 0.463 161 A N 1.361 123.919 122.820 -0.437 0.000 2.456 161 A HA 0.591 4.912 4.320 0.001 0.000 0.237 161 A C -0.121 176.999 177.584 -0.775 0.000 1.217 161 A CA 0.276 51.883 52.037 -0.715 0.000 0.962 161 A CB 0.178 18.552 19.000 -1.044 0.000 1.079 161 A HN 0.749 nan 8.150 nan 0.000 0.536 162 Y N -1.000 119.305 120.300 0.008 0.000 2.605 162 Y HA 0.623 5.173 4.550 0.000 0.000 0.343 162 Y C 0.060 176.029 175.900 0.115 0.000 1.036 162 Y CA -1.148 56.950 58.100 -0.004 0.000 1.065 162 Y CB 1.834 40.206 38.460 -0.147 0.000 1.288 162 Y HN -0.065 nan 8.280 nan 0.000 0.481 163 S N 1.352 117.245 115.700 0.321 0.000 2.474 163 S HA 0.355 4.825 4.470 0.001 0.000 0.321 163 S C -0.857 174.036 174.600 0.487 0.000 1.080 163 S CA -1.026 57.380 58.200 0.343 0.000 1.106 163 S CB 0.915 64.227 63.200 0.188 0.000 0.984 163 S HN 0.476 nan 8.310 nan 0.000 0.464 164 K N 2.731 123.415 120.400 0.474 0.000 2.240 164 K HA 0.293 4.613 4.320 0.001 0.000 0.271 164 K C -0.043 176.729 176.600 0.287 0.000 1.018 164 K CA -0.703 55.788 56.287 0.340 0.000 0.874 164 K CB 0.816 33.425 32.500 0.182 0.000 1.098 164 K HN 0.556 nan 8.250 nan 0.000 0.458 165 R N 5.048 125.676 120.500 0.213 0.000 2.442 165 R HA 0.083 4.423 4.340 0.001 0.000 0.291 165 R C 0.485 176.656 176.300 -0.215 0.000 1.069 165 R CA -0.051 55.952 56.100 -0.161 0.000 1.022 165 R CB 0.450 30.582 30.300 -0.280 0.000 0.976 165 R HN 0.779 nan 8.270 nan 0.000 0.443 166 L N 3.286 124.312 121.223 -0.329 0.000 2.375 166 L HA 0.188 4.529 4.340 0.001 0.000 0.215 166 L C 1.393 178.130 176.870 -0.221 0.000 1.108 166 L CA 0.476 55.153 54.840 -0.272 0.000 0.830 166 L CB -0.136 41.728 42.059 -0.324 0.000 0.959 166 L HN 0.790 nan 8.230 nan 0.000 0.457 167 G N -0.444 108.201 108.800 -0.258 0.000 2.583 167 G HA2 0.292 4.253 3.960 0.001 0.000 0.280 167 G HA3 0.292 4.253 3.960 0.001 0.000 0.280 167 G C 0.840 175.638 174.900 -0.170 0.000 1.376 167 G CA 0.540 45.520 45.100 -0.201 0.000 1.043 167 G HN 0.132 nan 8.290 nan 0.000 0.538 168 T N -2.000 112.471 114.554 -0.138 0.000 3.014 168 T HA 0.141 4.491 4.350 0.001 0.000 0.250 168 T C 0.772 175.411 174.700 -0.102 0.000 1.060 168 T CA 0.337 62.380 62.100 -0.096 0.000 1.040 168 T CB -0.130 68.700 68.868 -0.065 0.000 0.971 168 T HN 0.586 nan 8.240 nan 0.000 0.497 169 E N 1.960 122.072 120.200 -0.147 0.000 2.442 169 E HA 0.049 4.399 4.350 0.001 0.000 0.262 169 E C 0.064 176.560 176.600 -0.173 0.000 1.004 169 E CA -0.126 56.188 56.400 -0.143 0.000 0.928 169 E CB 0.805 30.412 29.700 -0.156 0.000 0.937 169 E HN 0.135 nan 8.360 nan 0.000 0.446 170 K N 1.094 121.455 120.400 -0.065 0.000 2.367 170 K HA 0.024 4.345 4.320 0.001 0.000 0.195 170 K C 0.553 177.222 176.600 0.115 0.000 1.060 170 K CA 0.215 56.537 56.287 0.059 0.000 1.022 170 K CB 0.280 32.831 32.500 0.084 0.000 0.894 170 K HN 0.688 nan 8.250 nan 0.000 0.540 171 E N 1.595 121.813 120.200 0.030 0.000 2.404 171 E HA 0.015 4.366 4.350 0.001 0.000 0.261 171 E C 1.139 177.796 176.600 0.096 0.000 1.074 171 E CA -0.052 56.388 56.400 0.067 0.000 0.917 171 E CB 1.085 30.808 29.700 0.039 0.000 0.965 171 E HN -0.309 nan 8.360 nan 0.000 0.433 172 V N 1.584 121.591 119.914 0.154 0.000 2.244 172 V HA -0.210 3.910 4.120 0.001 0.000 0.244 172 V C 1.440 177.655 176.094 0.203 0.000 1.042 172 V CA 2.041 64.445 62.300 0.174 0.000 1.006 172 V CB -0.669 31.148 31.823 -0.011 0.000 0.641 172 V HN 0.818 nan 8.190 nan 0.000 0.446 173 E N 0.898 121.243 120.200 0.242 0.000 2.029 173 E HA 0.234 4.584 4.350 0.001 0.000 0.276 173 E C -1.310 175.398 176.600 0.179 0.000 1.163 173 E CA -0.091 56.503 56.400 0.324 0.000 0.909 173 E CB 0.365 30.232 29.700 0.277 0.000 1.046 173 E HN 0.267 nan 8.360 nan 0.000 0.406 174 V N 6.999 127.046 119.914 0.222 0.000 2.419 174 V HA 0.211 4.331 4.120 0.001 0.000 0.287 174 V C -0.140 176.097 176.094 0.239 0.000 1.017 174 V CA -0.917 61.474 62.300 0.151 0.000 0.844 174 V CB 1.144 32.999 31.823 0.054 0.000 1.011 174 V HN 0.630 nan 8.190 nan 0.000 0.429 175 I N 4.080 124.728 120.570 0.130 0.000 2.556 175 I HA 0.684 4.854 4.170 0.001 0.000 0.284 175 I C 0.921 177.139 176.117 0.168 0.000 1.114 175 I CA 0.798 62.170 61.300 0.120 0.000 1.418 175 I CB 0.591 38.598 38.000 0.011 0.000 1.394 175 I HN 0.807 nan 8.210 nan 0.000 0.552 176 G N 3.539 112.476 108.800 0.228 0.000 2.325 176 G HA2 0.507 4.468 3.960 0.001 0.000 0.297 176 G HA3 0.507 4.468 3.960 0.001 0.000 0.297 176 G C -0.615 174.475 174.900 0.316 0.000 1.448 176 G CA -0.168 45.081 45.100 0.249 0.000 0.838 176 G HN 0.855 nan 8.290 nan 0.000 0.579 177 G N -0.901 108.083 108.800 0.308 0.000 3.194 177 G HA2 0.666 4.627 3.960 0.001 0.000 0.160 177 G HA3 0.666 4.627 3.960 0.001 0.000 0.160 177 G C 1.507 176.742 174.900 0.557 0.000 1.267 177 G CA 0.733 46.084 45.100 0.419 0.000 0.962 177 G HN 1.690 nan 8.290 nan 0.000 0.612 178 A N 0.324 123.401 122.820 0.428 0.000 2.172 178 A HA 0.021 4.341 4.320 0.001 0.000 0.216 178 A C 1.854 179.540 177.584 0.170 0.000 1.154 178 A CA 2.069 54.230 52.037 0.208 0.000 0.701 178 A CB -0.561 18.375 19.000 -0.105 0.000 0.789 178 A HN 0.603 nan 8.150 nan 0.000 0.465 179 D N -0.254 120.231 120.400 0.142 0.000 2.269 179 D HA -0.127 4.513 4.640 0.001 0.000 0.208 179 D C 1.440 177.739 176.300 -0.001 0.000 0.963 179 D CA 1.150 55.187 54.000 0.061 0.000 0.864 179 D CB -0.166 40.664 40.800 0.051 0.000 0.936 179 D HN 0.492 nan 8.370 nan 0.000 0.505 180 K N -1.442 118.980 120.400 0.036 0.000 2.399 180 K HA 0.129 4.449 4.320 0.001 0.000 0.196 180 K C -0.307 176.074 176.600 -0.365 0.000 1.103 180 K CA 0.059 56.237 56.287 -0.181 0.000 0.986 180 K CB 1.052 33.435 32.500 -0.194 0.000 0.952 180 K HN 0.087 nan 8.250 nan 0.000 0.541 181 Y N -0.284 120.097 120.300 0.135 0.000 2.524 181 Y HA 0.349 4.899 4.550 0.000 0.000 0.347 181 Y C -0.350 175.788 175.900 0.397 0.000 1.005 181 Y CA -1.261 56.974 58.100 0.224 0.000 1.025 181 Y CB 1.479 40.116 38.460 0.295 0.000 1.275 181 Y HN -0.075 nan 8.280 nan 0.000 0.460 182 H N 0.253 119.576 119.070 0.422 0.000 2.466 182 H HA 0.411 4.967 4.556 0.001 0.000 0.338 182 H C -0.548 175.028 175.328 0.414 0.000 1.091 182 H CA -1.677 54.553 56.048 0.302 0.000 1.207 182 H CB 1.782 31.617 29.762 0.121 0.000 1.466 182 H HN 0.622 nan 8.280 nan 0.000 0.493 183 S N 2.011 118.046 115.700 0.558 0.000 2.531 183 S HA 0.459 4.930 4.470 0.001 0.000 0.279 183 S C 0.195 174.935 174.600 0.232 0.000 1.305 183 S CA -0.573 57.878 58.200 0.418 0.000 1.058 183 S CB 0.794 64.264 63.200 0.450 0.000 0.899 183 S HN 0.323 nan 8.310 nan 0.000 0.493 184 V N 2.764 122.810 119.914 0.220 0.000 2.932 184 V HA 0.450 4.570 4.120 0.001 0.000 0.307 184 V C 0.292 176.504 176.094 0.197 0.000 1.147 184 V CA -0.932 61.486 62.300 0.196 0.000 0.951 184 V CB 1.780 33.766 31.823 0.272 0.000 1.031 184 V HN 1.427 nan 8.190 nan 0.000 0.426 185 C N 4.483 123.872 119.300 0.149 0.000 2.560 185 C HA 0.487 4.947 4.460 0.001 0.000 0.334 185 C C 2.022 177.213 174.990 0.334 0.000 1.404 185 C CA 0.074 59.195 59.018 0.172 0.000 2.410 185 C CB 0.340 28.140 27.740 0.100 0.000 2.268 185 C HN 1.093 nan 8.230 nan 0.000 0.673 186 R N -0.153 120.576 120.500 0.381 0.000 2.080 186 R HA -0.105 4.235 4.340 0.001 0.000 0.236 186 R C 2.104 178.583 176.300 0.299 0.000 1.137 186 R CA 2.101 58.408 56.100 0.346 0.000 0.943 186 R CB -0.492 30.005 30.300 0.330 0.000 0.846 186 R HN 0.878 nan 8.270 nan 0.000 0.431 187 L N -0.059 121.308 121.223 0.241 0.000 2.017 187 L HA -0.258 4.082 4.340 0.001 0.000 0.208 187 L C 2.753 179.736 176.870 0.189 0.000 1.073 187 L CA 1.377 56.345 54.840 0.213 0.000 0.745 187 L CB -0.454 41.687 42.059 0.136 0.000 0.894 187 L HN 0.435 nan 8.230 nan 0.000 0.432 188 C N -1.508 117.878 119.300 0.143 0.000 2.432 188 C HA -0.186 4.274 4.460 0.001 0.000 0.280 188 C C 2.681 177.726 174.990 0.092 0.000 1.353 188 C CA 0.079 59.154 59.018 0.096 0.000 1.766 188 C CB -0.937 26.835 27.740 0.054 0.000 1.924 188 C HN 0.500 nan 8.230 nan 0.000 0.509 189 Y N 0.217 120.501 120.300 -0.025 0.000 2.181 189 Y HA -0.127 4.423 4.550 0.001 0.000 0.288 189 Y C 1.802 177.528 175.900 -0.289 0.000 1.146 189 Y CA 1.711 59.690 58.100 -0.202 0.000 1.164 189 Y CB -0.334 37.878 38.460 -0.414 0.000 0.982 189 Y HN 0.350 nan 8.280 nan 0.000 0.515 190 F N 0.246 120.275 119.950 0.132 0.000 2.765 190 F HA 0.145 4.673 4.527 0.000 0.000 0.302 190 F C 1.419 177.218 175.800 -0.001 0.000 1.111 190 F CA -0.118 57.910 58.000 0.048 0.000 1.359 190 F CB -0.074 38.983 39.000 0.096 0.000 1.097 190 F HN -0.202 nan 8.300 nan 0.000 0.577 191 K N 0.000 120.476 120.400 0.126 0.000 2.780 191 K HA 0.000 4.320 4.320 0.001 0.000 0.191 191 K CA 0.000 56.333 56.287 0.076 0.000 0.838 191 K CB 0.000 32.532 32.500 0.053 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543