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 1xbt_1_B DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG 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 0.000 176.284 176.300 -0.026 0.000 0.893 18 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 18 R CB 0.000 30.306 30.300 0.009 0.000 0.687 19 G N 0.715 109.490 108.800 -0.042 0.000 2.580 19 G HA2 0.428 4.383 3.960 -0.008 0.000 0.278 19 G HA3 0.428 4.383 3.960 -0.008 0.000 0.278 19 G C -0.650 174.216 174.900 -0.058 0.000 1.212 19 G CA 0.044 45.105 45.100 -0.066 0.000 0.939 19 G HN 0.328 nan 8.290 nan 0.000 0.513 20 Q N -1.128 118.629 119.800 -0.072 0.000 2.503 20 Q HA 0.292 4.627 4.340 -0.008 0.000 0.268 20 Q C -1.719 174.245 176.000 -0.060 0.000 0.982 20 Q CA -0.554 55.216 55.803 -0.055 0.000 0.907 20 Q CB 2.278 30.986 28.738 -0.049 0.000 1.467 20 Q HN 0.517 nan 8.270 nan 0.000 0.394 21 I N 2.721 123.267 120.570 -0.040 0.000 2.418 21 I HA 0.349 4.513 4.170 -0.008 0.000 0.287 21 I C -0.665 175.442 176.117 -0.016 0.000 1.008 21 I CA -0.521 60.760 61.300 -0.032 0.000 1.104 21 I CB 1.959 39.943 38.000 -0.027 0.000 1.264 21 I HN 0.415 nan 8.210 nan 0.000 0.438 22 Q N 5.328 125.121 119.800 -0.011 0.000 2.337 22 Q HA 0.671 5.006 4.340 -0.008 0.000 0.266 22 Q C -1.250 174.749 176.000 -0.002 0.000 1.023 22 Q CA -0.861 54.943 55.803 0.000 0.000 0.829 22 Q CB 3.378 32.126 28.738 0.016 0.000 1.306 22 Q HN 0.390 nan 8.270 nan 0.000 0.449 23 V N 3.837 123.749 119.914 -0.004 0.000 2.487 23 V HA 0.476 4.591 4.120 -0.008 0.000 0.298 23 V C -0.523 175.564 176.094 -0.012 0.000 1.028 23 V CA -0.621 61.673 62.300 -0.010 0.000 0.860 23 V CB 1.531 33.346 31.823 -0.012 0.000 0.991 23 V HN 0.661 nan 8.190 nan 0.000 0.427 24 I N 6.169 126.729 120.570 -0.017 0.000 2.359 24 I HA 0.460 4.625 4.170 -0.008 0.000 0.284 24 I C -0.349 175.747 176.117 -0.035 0.000 1.018 24 I CA -0.092 61.196 61.300 -0.020 0.000 1.173 24 I CB 1.042 39.033 38.000 -0.014 0.000 1.326 24 I HN 0.360 nan 8.210 nan 0.000 0.462 25 L N 5.230 126.431 121.223 -0.036 0.000 2.331 25 L HA 0.990 5.325 4.340 -0.008 0.000 0.268 25 L C 0.480 177.321 176.870 -0.048 0.000 1.015 25 L CA -0.678 54.134 54.840 -0.047 0.000 0.807 25 L CB 1.939 43.976 42.059 -0.037 0.000 1.293 25 L HN 0.754 nan 8.230 nan 0.000 0.451 26 G N 0.123 108.889 108.800 -0.057 0.000 2.339 26 G HA2 0.239 4.194 3.960 -0.008 0.000 0.302 26 G HA3 0.239 4.194 3.960 -0.008 0.000 0.302 26 G C -3.292 171.568 174.900 -0.066 0.000 1.425 26 G CA -0.712 44.352 45.100 -0.060 0.000 0.899 26 G HN 0.302 nan 8.290 nan 0.000 0.619 27 P HA 0.391 nan 4.420 nan 0.000 0.289 27 P C 0.407 177.643 177.300 -0.107 0.000 1.299 27 P CA -0.491 62.579 63.100 -0.050 0.000 0.766 27 P CB 0.581 32.273 31.700 -0.013 0.000 1.226 28 M N -0.873 118.610 119.600 -0.195 0.000 2.232 28 M HA 0.112 4.587 4.480 -0.008 0.000 0.321 28 M C 0.319 176.413 176.300 -0.344 0.000 1.101 28 M CA 0.707 55.697 55.300 -0.517 0.000 1.181 28 M CB -0.776 31.224 32.600 -1.001 0.000 1.432 28 M HN 0.365 nan 8.290 nan 0.000 0.457 29 F N -1.391 118.571 119.950 0.021 0.000 2.953 29 F HA -0.287 4.233 4.527 -0.011 0.000 0.292 29 F C 1.413 177.223 175.800 0.017 0.000 0.747 29 F CA 0.469 58.487 58.000 0.030 0.000 1.222 29 F CB -2.474 36.556 39.000 0.050 0.000 1.457 29 F HN 0.706 nan 8.300 nan 0.000 0.383 30 S N -0.541 115.210 115.700 0.086 0.000 2.556 30 S HA 0.502 4.967 4.470 -0.008 0.000 0.216 30 S C 1.554 176.175 174.600 0.035 0.000 0.970 30 S CA 0.498 58.730 58.200 0.053 0.000 0.912 30 S CB 0.923 64.128 63.200 0.009 0.000 0.790 30 S HN 1.734 nan 8.310 nan 0.000 0.504 31 G N 1.963 110.784 108.800 0.036 0.000 2.171 31 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.238 31 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.238 31 G C 0.617 175.522 174.900 0.007 0.000 1.039 31 G CA 0.407 45.524 45.100 0.028 0.000 0.759 31 G HN 0.519 nan 8.290 nan 0.000 0.501 32 K N 0.202 120.595 120.400 -0.011 0.000 2.032 32 K HA -0.075 4.240 4.320 -0.008 0.000 0.209 32 K C 2.668 179.264 176.600 -0.007 0.000 1.048 32 K CA 1.705 57.980 56.287 -0.020 0.000 0.927 32 K CB -0.262 32.211 32.500 -0.046 0.000 0.712 32 K HN 0.368 nan 8.250 nan 0.000 0.441 33 S N 0.619 116.317 115.700 -0.003 0.000 2.368 33 S HA -0.134 4.331 4.470 -0.008 0.000 0.225 33 S C 2.066 176.677 174.600 0.019 0.000 1.030 33 S CA 1.752 59.959 58.200 0.011 0.000 0.999 33 S CB -0.397 62.813 63.200 0.017 0.000 0.844 33 S HN 0.345 nan 8.310 nan 0.000 0.459 34 T N 1.583 116.148 114.554 0.019 0.000 2.777 34 T HA -0.106 4.239 4.350 -0.008 0.000 0.266 34 T C 1.900 176.611 174.700 0.018 0.000 1.040 34 T CA 1.602 63.715 62.100 0.022 0.000 1.141 34 T CB -0.333 68.550 68.868 0.024 0.000 0.868 34 T HN 0.453 nan 8.240 nan 0.000 0.444 35 E N 1.121 121.329 120.200 0.013 0.000 2.110 35 E HA -0.090 4.255 4.350 -0.008 0.000 0.193 35 E C 2.003 178.613 176.600 0.016 0.000 0.988 35 E CA 0.699 57.106 56.400 0.010 0.000 0.804 35 E CB -0.581 29.122 29.700 0.005 0.000 0.745 35 E HN 0.363 nan 8.360 nan 0.000 0.458 36 L N -0.163 121.070 121.223 0.018 0.000 1.989 36 L HA -0.177 4.158 4.340 -0.008 0.000 0.211 36 L C 2.109 179.001 176.870 0.037 0.000 1.071 36 L CA 1.981 56.837 54.840 0.027 0.000 0.749 36 L CB -0.532 41.541 42.059 0.024 0.000 0.890 36 L HN 0.210 nan 8.230 nan 0.000 0.431 37 M N -0.619 119.001 119.600 0.033 0.000 2.117 37 M HA -0.177 4.298 4.480 -0.008 0.000 0.262 37 M C 2.439 178.760 176.300 0.035 0.000 1.065 37 M CA 1.590 56.913 55.300 0.037 0.000 1.114 37 M CB -1.380 31.240 32.600 0.033 0.000 1.361 37 M HN 0.378 nan 8.290 nan 0.000 0.408 38 R N 0.317 120.831 120.500 0.024 0.000 2.094 38 R HA -0.173 4.162 4.340 -0.008 0.000 0.239 38 R C 2.292 178.597 176.300 0.009 0.000 1.137 38 R CA 1.764 57.871 56.100 0.012 0.000 0.943 38 R CB -0.091 30.210 30.300 0.003 0.000 0.850 38 R HN 0.336 nan 8.270 nan 0.000 0.433 39 R N -0.251 120.264 120.500 0.024 0.000 2.081 39 R HA -0.080 4.255 4.340 -0.008 0.000 0.235 39 R C 2.338 178.711 176.300 0.122 0.000 1.131 39 R CA 1.522 57.646 56.100 0.040 0.000 0.960 39 R CB -0.314 30.029 30.300 0.072 0.000 0.856 39 R HN 0.150 nan 8.270 nan 0.000 0.436 40 V N 0.969 120.963 119.914 0.133 0.000 2.358 40 V HA -0.219 3.896 4.120 -0.008 0.000 0.246 40 V C 2.345 178.533 176.094 0.157 0.000 1.047 40 V CA 1.606 64.012 62.300 0.177 0.000 1.035 40 V CB -0.497 31.386 31.823 0.100 0.000 0.658 40 V HN 0.284 nan 8.190 nan 0.000 0.452 41 R N -0.472 120.079 120.500 0.085 0.000 2.120 41 R HA -0.138 4.197 4.340 -0.008 0.000 0.234 41 R C 2.545 178.868 176.300 0.039 0.000 1.123 41 R CA 1.294 57.431 56.100 0.062 0.000 0.975 41 R CB -0.271 30.051 30.300 0.036 0.000 0.866 41 R HN 0.466 nan 8.270 nan 0.000 0.446 42 R N -0.603 119.883 120.500 -0.023 0.000 2.091 42 R HA -0.145 4.190 4.340 -0.008 0.000 0.238 42 R C 1.938 178.154 176.300 -0.139 0.000 1.136 42 R CA 1.756 57.771 56.100 -0.141 0.000 0.959 42 R CB -0.222 29.890 30.300 -0.313 0.000 0.856 42 R HN 0.195 nan 8.270 nan 0.000 0.437 43 F N 0.128 120.077 119.950 -0.002 0.000 2.187 43 F HA -0.116 4.406 4.527 -0.009 0.000 0.295 43 F C 2.792 178.699 175.800 0.177 0.000 1.091 43 F CA 1.004 59.016 58.000 0.020 0.000 1.308 43 F CB -0.210 38.656 39.000 -0.223 0.000 1.030 43 F HN 0.074 nan 8.300 nan 0.000 0.487 44 Q N 0.630 120.600 119.800 0.283 0.000 2.050 44 Q HA -0.240 4.095 4.340 -0.008 0.000 0.202 44 Q C 2.223 178.313 176.000 0.150 0.000 0.980 44 Q CA 1.719 57.642 55.803 0.202 0.000 0.840 44 Q CB -0.341 28.477 28.738 0.133 0.000 0.898 44 Q HN 0.478 nan 8.270 nan 0.000 0.424 45 I N 0.200 120.836 120.570 0.110 0.000 2.567 45 I HA -0.160 4.005 4.170 -0.008 0.000 0.257 45 I C 1.354 177.519 176.117 0.079 0.000 1.184 45 I CA 1.128 62.471 61.300 0.071 0.000 1.451 45 I CB 0.025 38.048 38.000 0.039 0.000 1.089 45 I HN 0.214 nan 8.210 nan 0.000 0.441 46 A N -0.649 122.252 122.820 0.135 0.000 2.415 46 A HA 0.172 4.487 4.320 -0.008 0.000 0.248 46 A C 0.963 178.605 177.584 0.097 0.000 1.299 46 A CA -0.037 52.080 52.037 0.133 0.000 0.899 46 A CB -0.104 19.018 19.000 0.203 0.000 0.997 46 A HN 0.517 nan 8.150 nan 0.000 0.506 47 Q N -2.866 116.993 119.800 0.098 0.000 2.393 47 Q HA -0.204 4.131 4.340 -0.008 0.000 0.211 47 Q C -0.949 175.060 176.000 0.015 0.000 0.653 47 Q CA 0.873 56.692 55.803 0.027 0.000 1.331 47 Q CB -2.455 26.257 28.738 -0.044 0.000 1.349 47 Q HN 0.743 nan 8.270 nan 0.000 0.824 48 Y N 1.476 121.825 120.300 0.083 0.000 2.411 48 Y HA 0.142 4.687 4.550 -0.008 0.000 0.333 48 Y C 1.354 177.278 175.900 0.041 0.000 1.186 48 Y CA 0.498 58.638 58.100 0.067 0.000 1.381 48 Y CB 0.581 39.107 38.460 0.110 0.000 1.273 48 Y HN -0.167 nan 8.280 nan 0.000 0.546 49 K N 2.839 123.343 120.400 0.174 0.000 2.339 49 K HA 0.322 4.637 4.320 -0.008 0.000 0.286 49 K C -1.090 175.563 176.600 0.087 0.000 1.050 49 K CA -0.194 56.154 56.287 0.101 0.000 0.956 49 K CB 0.307 32.842 32.500 0.058 0.000 0.990 49 K HN 0.594 nan 8.250 nan 0.000 0.475 50 C N 3.605 122.946 119.300 0.068 0.000 2.561 50 C HA 0.628 5.083 4.460 -0.008 0.000 0.319 50 C C -0.896 174.113 174.990 0.031 0.000 1.198 50 C CA -1.033 58.011 59.018 0.042 0.000 1.665 50 C CB 0.906 28.684 27.740 0.064 0.000 2.258 50 C HN 0.742 nan 8.230 nan 0.000 0.493 51 L N 2.669 123.903 121.223 0.019 0.000 2.431 51 L HA 0.863 5.198 4.340 -0.008 0.000 0.266 51 L C -1.135 175.748 176.870 0.022 0.000 0.978 51 L CA -0.117 54.737 54.840 0.024 0.000 0.822 51 L CB 1.827 43.902 42.059 0.027 0.000 1.310 51 L HN 0.519 nan 8.230 nan 0.000 0.409 52 V N 5.973 125.901 119.914 0.025 0.000 2.448 52 V HA 0.546 4.661 4.120 -0.008 0.000 0.295 52 V C -0.135 175.972 176.094 0.022 0.000 1.025 52 V CA -0.367 61.949 62.300 0.026 0.000 0.859 52 V CB 1.596 33.439 31.823 0.034 0.000 0.988 52 V HN 0.628 nan 8.190 nan 0.000 0.431 53 I N 4.669 125.246 120.570 0.012 0.000 2.404 53 I HA 0.566 4.731 4.170 -0.008 0.000 0.293 53 I C -0.196 175.979 176.117 0.097 0.000 0.992 53 I CA -0.435 60.871 61.300 0.010 0.000 1.149 53 I CB 1.834 39.763 38.000 -0.118 0.000 1.315 53 I HN 0.645 nan 8.210 nan 0.000 0.446 54 K N 5.327 125.822 120.400 0.158 0.000 2.328 54 K HA 0.386 4.700 4.320 -0.008 0.000 0.246 54 K C -1.259 175.543 176.600 0.337 0.000 0.955 54 K CA -0.677 55.743 56.287 0.222 0.000 0.817 54 K CB 1.456 34.028 32.500 0.121 0.000 1.208 54 K HN 0.411 nan 8.250 nan 0.000 0.432 55 Y N 3.263 123.653 120.300 0.150 0.000 2.496 55 Y HA 0.222 4.767 4.550 -0.009 0.000 0.334 55 Y C 0.968 176.820 175.900 -0.081 0.000 1.080 55 Y CA 0.354 58.406 58.100 -0.081 0.000 1.355 55 Y CB 0.796 39.099 38.460 -0.262 0.000 1.193 55 Y HN 0.833 nan 8.280 nan 0.000 0.523 56 A N 5.875 128.411 122.820 -0.473 0.000 1.978 56 A HA -0.175 4.140 4.320 -0.008 0.000 0.220 56 A C 1.974 179.271 177.584 -0.480 0.000 1.170 56 A CA 1.681 53.490 52.037 -0.380 0.000 0.636 56 A CB -0.306 18.520 19.000 -0.290 0.000 0.810 56 A HN 0.836 nan 8.150 nan 0.000 0.448 57 K N -0.398 119.463 120.400 -0.899 0.000 2.459 57 K HA -0.011 4.303 4.320 -0.008 0.000 0.193 57 K C -0.255 176.149 176.600 -0.327 0.000 1.030 57 K CA 0.273 56.202 56.287 -0.597 0.000 1.026 57 K CB 0.134 32.237 32.500 -0.662 0.000 0.809 57 K HN 0.278 nan 8.250 nan 0.000 0.504 58 D N 2.062 122.324 120.400 -0.230 0.000 2.456 58 D HA 0.017 4.652 4.640 -0.008 0.000 0.219 58 D C -0.528 175.748 176.300 -0.041 0.000 1.126 58 D CA 0.038 54.007 54.000 -0.052 0.000 0.890 58 D CB 0.781 41.627 40.800 0.076 0.000 1.025 58 D HN 0.044 nan 8.370 nan 0.000 0.511 59 T N 0.918 115.446 114.554 -0.043 0.000 3.278 59 T HA 0.424 4.769 4.350 -0.008 0.000 0.246 59 T C 0.693 175.393 174.700 -0.000 0.000 1.281 59 T CA -0.762 61.322 62.100 -0.028 0.000 1.281 59 T CB 0.512 69.352 68.868 -0.047 0.000 1.064 59 T HN 0.090 nan 8.240 nan 0.000 0.628 76 L N 3.647 124.885 121.223 0.024 0.000 2.418 76 L HA 0.318 4.653 4.340 -0.008 0.000 0.274 76 L C -1.805 175.085 176.870 0.034 0.000 1.135 76 L CA -1.517 53.335 54.840 0.020 0.000 0.870 76 L CB 1.259 43.325 42.059 0.011 0.000 1.154 76 L HN 0.404 nan 8.230 nan 0.000 0.462 77 P HA 0.328 nan 4.420 nan 0.000 0.279 77 P C -1.218 176.109 177.300 0.045 0.000 1.239 77 P CA -0.295 62.823 63.100 0.030 0.000 0.789 77 P CB 1.680 33.372 31.700 -0.013 0.000 0.933 78 A N 1.842 124.729 122.820 0.111 0.000 2.612 78 A HA 0.501 4.816 4.320 -0.008 0.000 0.293 78 A C 0.345 178.069 177.584 0.233 0.000 1.075 78 A CA -0.447 51.688 52.037 0.163 0.000 0.680 78 A CB 0.595 19.693 19.000 0.163 0.000 1.279 78 A HN 0.493 nan 8.150 nan 0.000 0.411 79 C N -0.195 119.216 119.300 0.185 0.000 2.689 79 C HA 0.534 4.989 4.460 -0.008 0.000 0.336 79 C C 0.317 175.513 174.990 0.343 0.000 1.304 79 C CA 0.319 59.424 59.018 0.144 0.000 1.860 79 C CB -0.747 27.007 27.740 0.024 0.000 2.405 79 C HN 0.610 nan 8.230 nan 0.000 0.557 80 L N 0.464 121.879 121.223 0.320 0.000 2.408 80 L HA 0.366 4.701 4.340 -0.008 0.000 0.268 80 L C 0.414 177.325 176.870 0.068 0.000 0.986 80 L CA -0.443 54.554 54.840 0.261 0.000 0.820 80 L CB 1.893 44.029 42.059 0.128 0.000 1.303 80 L HN 0.158 nan 8.230 nan 0.000 0.411 81 L N 1.826 122.946 121.223 -0.173 0.000 2.201 81 L HA -0.144 4.190 4.340 -0.008 0.000 0.212 81 L C 2.443 179.083 176.870 -0.384 0.000 1.105 81 L CA 1.150 55.586 54.840 -0.674 0.000 0.775 81 L CB -0.414 40.868 42.059 -1.294 0.000 0.913 81 L HN 0.719 nan 8.230 nan 0.000 0.440 82 R N -0.433 120.010 120.500 -0.095 0.000 2.152 82 R HA -0.146 4.189 4.340 -0.008 0.000 0.232 82 R C 1.279 177.595 176.300 0.025 0.000 1.117 82 R CA 1.529 57.652 56.100 0.038 0.000 0.981 82 R CB -0.671 29.669 30.300 0.068 0.000 0.870 82 R HN 0.183 nan 8.270 nan 0.000 0.451 83 D N -0.020 120.378 120.400 -0.002 0.000 2.378 83 D HA -0.039 4.596 4.640 -0.008 0.000 0.222 83 D C 0.919 177.219 176.300 0.001 0.000 0.980 83 D CA 0.737 54.742 54.000 0.009 0.000 0.907 83 D CB 0.527 41.337 40.800 0.017 0.000 0.899 83 D HN 0.179 nan 8.370 nan 0.000 0.527 84 V N -0.236 119.666 119.914 -0.021 0.000 3.398 84 V HA 0.229 4.344 4.120 -0.008 0.000 0.298 84 V C 1.767 177.900 176.094 0.065 0.000 1.496 84 V CA 0.457 62.748 62.300 -0.015 0.000 1.044 84 V CB 0.763 32.528 31.823 -0.096 0.000 0.880 84 V HN 0.076 nan 8.190 nan 0.000 0.443 85 A N -0.556 122.341 122.820 0.128 0.000 1.972 85 A HA -0.252 4.063 4.320 -0.008 0.000 0.219 85 A C 2.009 179.664 177.584 0.119 0.000 1.169 85 A CA 2.098 54.279 52.037 0.240 0.000 0.635 85 A CB -0.293 18.851 19.000 0.239 0.000 0.810 85 A HN 0.559 nan 8.150 nan 0.000 0.446 86 Q N -0.627 119.216 119.800 0.071 0.000 2.079 86 Q HA -0.229 4.106 4.340 -0.008 0.000 0.200 86 Q C 1.817 177.840 176.000 0.038 0.000 0.974 86 Q CA 1.855 57.684 55.803 0.042 0.000 0.840 86 Q CB -0.078 28.678 28.738 0.030 0.000 0.898 86 Q HN 0.661 nan 8.270 nan 0.000 0.430 87 E N 0.503 120.728 120.200 0.043 0.000 2.077 87 E HA -0.132 4.213 4.350 -0.008 0.000 0.193 87 E C 1.715 178.341 176.600 0.044 0.000 0.989 87 E CA 1.338 57.760 56.400 0.036 0.000 0.800 87 E CB -0.349 29.370 29.700 0.032 0.000 0.746 87 E HN 0.459 nan 8.360 nan 0.000 0.452 88 A N 0.296 123.162 122.820 0.076 0.000 2.019 88 A HA -0.123 4.192 4.320 -0.008 0.000 0.219 88 A C 1.873 179.466 177.584 0.015 0.000 1.164 88 A CA 0.855 52.941 52.037 0.082 0.000 0.644 88 A CB -0.326 18.809 19.000 0.225 0.000 0.805 88 A HN 0.168 nan 8.150 nan 0.000 0.449 89 L N -0.541 120.686 121.223 0.008 0.000 2.217 89 L HA 0.005 4.340 4.340 -0.008 0.000 0.211 89 L C 2.255 179.118 176.870 -0.013 0.000 1.107 89 L CA 1.604 56.432 54.840 -0.020 0.000 0.783 89 L CB -1.213 40.836 42.059 -0.016 0.000 0.919 89 L HN 0.398 nan 8.230 nan 0.000 0.442 90 G N -1.794 107.006 108.800 0.000 0.000 3.233 90 G HA2 0.273 4.228 3.960 -0.008 0.000 0.227 90 G HA3 0.273 4.228 3.960 -0.008 0.000 0.227 90 G C 0.088 174.991 174.900 0.005 0.000 1.175 90 G CA 0.081 45.183 45.100 0.002 0.000 0.781 90 G HN 0.087 nan 8.290 nan 0.000 0.542 91 V N -0.763 119.151 119.914 0.001 0.000 3.001 91 V HA 0.646 4.761 4.120 -0.008 0.000 0.314 91 V C 0.730 176.820 176.094 -0.007 0.000 1.099 91 V CA -0.005 62.298 62.300 0.006 0.000 0.989 91 V CB 1.982 33.810 31.823 0.009 0.000 1.040 91 V HN 0.138 nan 8.190 nan 0.000 0.434 92 A N 3.089 125.915 122.820 0.011 0.000 1.997 92 A HA 0.431 4.746 4.320 -0.008 0.000 0.212 92 A C 0.350 177.849 177.584 -0.141 0.000 1.178 92 A CA 0.459 52.494 52.037 -0.003 0.000 0.698 92 A CB 0.323 19.425 19.000 0.169 0.000 0.842 92 A HN 0.610 nan 8.150 nan 0.000 0.458 93 V N 0.935 120.753 119.914 -0.160 0.000 2.483 93 V HA 0.463 4.578 4.120 -0.008 0.000 0.297 93 V C -1.269 174.746 176.094 -0.132 0.000 1.027 93 V CA -0.336 61.797 62.300 -0.279 0.000 0.855 93 V CB 1.462 33.007 31.823 -0.463 0.000 0.995 93 V HN 0.321 nan 8.190 nan 0.000 0.424 94 I N 3.773 124.275 120.570 -0.113 0.000 2.389 94 I HA 0.681 4.846 4.170 -0.008 0.000 0.288 94 I C 0.707 176.815 176.117 -0.016 0.000 0.999 94 I CA 0.001 61.285 61.300 -0.027 0.000 1.129 94 I CB 1.962 39.981 38.000 0.032 0.000 1.288 94 I HN 0.692 nan 8.210 nan 0.000 0.444 95 G N 6.865 115.667 108.800 0.004 0.000 2.356 95 G HA2 0.774 4.729 3.960 -0.008 0.000 0.322 95 G HA3 0.774 4.729 3.960 -0.008 0.000 0.322 95 G C -0.726 174.182 174.900 0.013 0.000 1.125 95 G CA -0.398 44.710 45.100 0.013 0.000 0.885 95 G HN 0.492 nan 8.290 nan 0.000 0.467 96 I N 1.674 122.251 120.570 0.012 0.000 2.410 96 I HA 0.205 4.370 4.170 -0.008 0.000 0.286 96 I C -1.040 175.108 176.117 0.052 0.000 1.009 96 I CA -0.728 60.575 61.300 0.005 0.000 1.111 96 I CB 2.185 40.152 38.000 -0.055 0.000 1.262 96 I HN 0.347 nan 8.210 nan 0.000 0.443 97 D N 5.961 126.422 120.400 0.101 0.000 2.210 97 D HA 0.226 4.860 4.640 -0.008 0.000 0.249 97 D C -0.122 176.269 176.300 0.152 0.000 1.078 97 D CA 0.303 54.363 54.000 0.100 0.000 0.875 97 D CB 0.809 41.667 40.800 0.096 0.000 1.175 97 D HN 0.551 nan 8.370 nan 0.000 0.440 98 E N 1.815 122.040 120.200 0.041 0.000 2.340 98 E HA -0.196 4.148 4.350 -0.008 0.000 0.240 98 E C 0.963 177.518 176.600 -0.075 0.000 1.154 98 E CA 0.386 56.753 56.400 -0.056 0.000 0.717 98 E CB -1.470 28.275 29.700 0.074 0.000 1.250 98 E HN 0.698 nan 8.360 nan 0.000 0.386 99 G N 1.557 110.342 108.800 -0.025 0.000 2.479 99 G HA2 -0.351 3.604 3.960 -0.008 0.000 0.220 99 G HA3 -0.351 3.604 3.960 -0.008 0.000 0.220 99 G C 1.492 176.337 174.900 -0.093 0.000 1.115 99 G CA 1.009 46.156 45.100 0.079 0.000 0.757 99 G HN 0.492 nan 8.290 nan 0.000 0.560 100 Q N -0.103 119.434 119.800 -0.438 0.000 2.291 100 Q HA -0.080 4.255 4.340 -0.008 0.000 0.206 100 Q C 1.803 177.407 176.000 -0.660 0.000 0.976 100 Q CA 1.017 56.412 55.803 -0.680 0.000 0.875 100 Q CB -0.683 27.223 28.738 -1.386 0.000 0.927 100 Q HN 0.570 nan 8.270 nan 0.000 0.450 101 F N -0.350 119.227 119.950 -0.622 0.000 2.789 101 F HA 0.222 4.745 4.527 -0.006 0.000 0.300 101 F C 0.193 175.550 175.800 -0.738 0.000 1.132 101 F CA -0.528 56.941 58.000 -0.886 0.000 1.404 101 F CB 0.410 38.297 39.000 -1.856 0.000 1.114 101 F HN -0.129 nan 8.300 nan 0.000 0.584 102 F N 2.197 122.072 119.950 -0.125 0.000 2.391 102 F HA 0.268 4.792 4.527 -0.006 0.000 0.359 102 F C -1.423 174.369 175.800 -0.014 0.000 1.122 102 F CA -2.938 55.041 58.000 -0.035 0.000 1.120 102 F CB 0.445 39.412 39.000 -0.055 0.000 1.142 102 F HN -0.218 nan 8.300 nan 0.000 0.483 103 P HA -0.132 nan 4.420 nan 0.000 0.223 103 P C 0.318 177.689 177.300 0.119 0.000 1.151 103 P CA 1.132 64.305 63.100 0.122 0.000 0.787 103 P CB 0.096 31.860 31.700 0.107 0.000 0.788 104 D N -1.294 119.191 120.400 0.142 0.000 2.427 104 D HA 0.024 4.659 4.640 -0.008 0.000 0.224 104 D C 1.481 177.848 176.300 0.112 0.000 1.157 104 D CA -0.686 53.381 54.000 0.112 0.000 0.828 104 D CB -0.957 39.904 40.800 0.101 0.000 0.974 104 D HN 0.045 nan 8.370 nan 0.000 0.498 105 I N 0.265 120.902 120.570 0.112 0.000 2.208 105 I HA -0.283 3.882 4.170 -0.008 0.000 0.245 105 I C 1.780 177.963 176.117 0.109 0.000 1.097 105 I CA 1.247 62.603 61.300 0.093 0.000 1.363 105 I CB 0.139 38.191 38.000 0.088 0.000 1.051 105 I HN -0.037 nan 8.210 nan 0.000 0.413 106 V N 1.675 121.639 119.914 0.083 0.000 2.270 106 V HA -0.285 3.830 4.120 -0.008 0.000 0.245 106 V C 2.494 178.626 176.094 0.062 0.000 1.043 106 V CA 2.198 64.535 62.300 0.060 0.000 1.014 106 V CB -1.165 30.683 31.823 0.042 0.000 0.645 106 V HN 0.672 nan 8.190 nan 0.000 0.447 107 E N 0.001 120.246 120.200 0.075 0.000 2.110 107 E HA -0.284 4.061 4.350 -0.008 0.000 0.193 107 E C 2.204 178.845 176.600 0.069 0.000 0.988 107 E CA 1.730 58.167 56.400 0.061 0.000 0.804 107 E CB -0.526 29.211 29.700 0.063 0.000 0.745 107 E HN 0.529 nan 8.360 nan 0.000 0.458 108 F N 1.623 121.554 119.950 -0.031 0.000 2.084 108 F HA -0.154 4.369 4.527 -0.007 0.000 0.296 108 F C 2.227 177.992 175.800 -0.059 0.000 1.111 108 F CA 1.609 59.577 58.000 -0.053 0.000 1.224 108 F CB -0.488 38.461 39.000 -0.084 0.000 0.991 108 F HN 0.133 nan 8.300 nan 0.000 0.471 109 C N 0.233 119.560 119.300 0.045 0.000 2.429 109 C HA -0.146 4.309 4.460 -0.008 0.000 0.277 109 C C 2.666 177.582 174.990 -0.123 0.000 1.262 109 C CA 1.344 60.328 59.018 -0.056 0.000 1.733 109 C CB -1.122 26.640 27.740 0.037 0.000 2.010 109 C HN 0.610 nan 8.230 nan 0.000 0.483 110 E N 1.645 121.800 120.200 -0.074 0.000 2.077 110 E HA -0.122 4.223 4.350 -0.008 0.000 0.193 110 E C 2.103 178.637 176.600 -0.109 0.000 0.989 110 E CA 1.863 58.221 56.400 -0.071 0.000 0.800 110 E CB -0.381 29.298 29.700 -0.035 0.000 0.746 110 E HN 0.503 nan 8.360 nan 0.000 0.452 111 A N 0.453 123.187 122.820 -0.142 0.000 1.902 111 A HA -0.160 4.155 4.320 -0.008 0.000 0.217 111 A C 2.198 179.647 177.584 -0.225 0.000 1.181 111 A CA 1.930 53.868 52.037 -0.164 0.000 0.623 111 A CB -0.479 18.422 19.000 -0.164 0.000 0.818 111 A HN 0.296 nan 8.150 nan 0.000 0.443 112 M N -0.414 118.971 119.600 -0.357 0.000 2.132 112 M HA -0.073 4.401 4.480 -0.008 0.000 0.263 112 M C 2.503 178.674 176.300 -0.215 0.000 1.065 112 M CA 1.578 56.665 55.300 -0.355 0.000 1.122 112 M CB -1.530 30.746 32.600 -0.540 0.000 1.365 112 M HN 0.483 nan 8.290 nan 0.000 0.411 113 A N 0.701 123.415 122.820 -0.177 0.000 1.930 113 A HA -0.148 4.167 4.320 -0.008 0.000 0.217 113 A C 1.940 179.467 177.584 -0.096 0.000 1.175 113 A CA 1.567 53.532 52.037 -0.121 0.000 0.627 113 A CB -0.677 18.266 19.000 -0.094 0.000 0.815 113 A HN 0.479 nan 8.150 nan 0.000 0.443 114 N N 0.366 119.010 118.700 -0.094 0.000 2.396 114 N HA -0.002 4.733 4.740 -0.008 0.000 0.180 114 N C 1.417 176.885 175.510 -0.070 0.000 1.028 114 N CA 1.144 54.151 53.050 -0.071 0.000 0.893 114 N CB -0.369 38.080 38.487 -0.063 0.000 0.967 114 N HN 0.459 nan 8.380 nan 0.000 0.440 115 A N -0.143 122.623 122.820 -0.090 0.000 2.259 115 A HA 0.429 4.744 4.320 -0.008 0.000 0.208 115 A C 1.419 178.960 177.584 -0.071 0.000 1.201 115 A CA 0.636 52.625 52.037 -0.080 0.000 0.824 115 A CB -0.403 18.538 19.000 -0.099 0.000 0.838 115 A HN 0.286 nan 8.150 nan 0.000 0.485 116 G N -0.939 107.818 108.800 -0.072 0.000 2.141 116 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.242 116 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.242 116 G C 0.112 174.967 174.900 -0.076 0.000 0.982 116 G CA 0.452 45.516 45.100 -0.059 0.000 0.662 116 G HN 0.524 nan 8.290 nan 0.000 0.527 117 K N 0.724 121.059 120.400 -0.107 0.000 2.098 117 K HA 0.636 4.951 4.320 -0.008 0.000 0.261 117 K C 0.372 176.872 176.600 -0.167 0.000 0.987 117 K CA -0.071 56.133 56.287 -0.137 0.000 0.916 117 K CB 1.012 33.422 32.500 -0.149 0.000 1.039 117 K HN 0.037 nan 8.250 nan 0.000 0.455 118 T N 1.929 116.338 114.554 -0.241 0.000 2.728 118 T HA 0.296 4.641 4.350 -0.008 0.000 0.296 118 T C -0.705 173.861 174.700 -0.222 0.000 0.940 118 T CA -0.600 61.333 62.100 -0.279 0.000 1.013 118 T CB 0.232 68.776 68.868 -0.540 0.000 0.912 118 T HN 0.146 nan 8.240 nan 0.000 0.484 119 V N 6.130 125.961 119.914 -0.138 0.000 2.417 119 V HA 0.527 4.642 4.120 -0.008 0.000 0.291 119 V C -0.065 176.000 176.094 -0.047 0.000 1.024 119 V CA -0.847 61.404 62.300 -0.082 0.000 0.861 119 V CB 1.238 33.023 31.823 -0.063 0.000 0.985 119 V HN 0.768 nan 8.190 nan 0.000 0.436 120 I N 4.980 125.534 120.570 -0.026 0.000 2.418 120 I HA 0.561 4.726 4.170 -0.008 0.000 0.287 120 I C -0.759 175.362 176.117 0.007 0.000 1.008 120 I CA -0.797 60.502 61.300 -0.002 0.000 1.104 120 I CB 2.083 40.093 38.000 0.018 0.000 1.264 120 I HN 0.290 nan 8.210 nan 0.000 0.438 121 V N 5.141 125.057 119.914 0.004 0.000 2.444 121 V HA 0.671 4.786 4.120 -0.008 0.000 0.294 121 V C 0.193 176.281 176.094 -0.009 0.000 1.022 121 V CA -0.619 61.682 62.300 0.002 0.000 0.850 121 V CB 1.593 33.416 31.823 0.001 0.000 0.992 121 V HN 0.820 nan 8.190 nan 0.000 0.426 122 A N 3.931 126.745 122.820 -0.010 0.000 2.292 122 A HA 0.985 5.300 4.320 -0.008 0.000 0.319 122 A C 0.058 177.602 177.584 -0.066 0.000 1.206 122 A CA 0.060 52.079 52.037 -0.030 0.000 0.835 122 A CB 1.078 20.067 19.000 -0.018 0.000 1.164 122 A HN 1.682 nan 8.150 nan 0.000 0.505 123 A N 1.872 124.630 122.820 -0.102 0.000 2.605 123 A HA 0.586 4.901 4.320 -0.008 0.000 0.294 123 A C -1.449 176.021 177.584 -0.190 0.000 1.062 123 A CA -0.593 51.335 52.037 -0.183 0.000 0.682 123 A CB 0.568 19.460 19.000 -0.180 0.000 1.278 123 A HN 0.805 nan 8.150 nan 0.000 0.410 124 L N 2.288 123.337 121.223 -0.290 0.000 2.410 124 L HA 0.219 4.554 4.340 -0.008 0.000 0.273 124 L C 1.365 178.170 176.870 -0.109 0.000 1.152 124 L CA 0.514 55.234 54.840 -0.199 0.000 0.855 124 L CB 0.478 42.397 42.059 -0.233 0.000 1.129 124 L HN 0.883 nan 8.230 nan 0.000 0.463 125 D N 1.039 121.422 120.400 -0.029 0.000 2.162 125 D HA 0.019 4.654 4.640 -0.008 0.000 0.203 125 D C 0.731 177.075 176.300 0.074 0.000 0.967 125 D CA 0.612 54.619 54.000 0.011 0.000 0.840 125 D CB 0.143 40.945 40.800 0.004 0.000 0.972 125 D HN 0.475 nan 8.370 nan 0.000 0.482 126 G N -0.022 108.838 108.800 0.099 0.000 2.524 126 G HA2 0.491 4.446 3.960 -0.008 0.000 0.310 126 G HA3 0.491 4.446 3.960 -0.008 0.000 0.310 126 G C -0.015 174.957 174.900 0.121 0.000 1.279 126 G CA -0.245 44.904 45.100 0.082 0.000 0.974 126 G HN 0.204 nan 8.290 nan 0.000 0.484 127 T N -1.289 113.213 114.554 -0.085 0.000 2.729 127 T HA 0.264 4.609 4.350 -0.008 0.000 0.298 127 T C 1.501 176.202 174.700 0.002 0.000 1.013 127 T CA 0.214 62.188 62.100 -0.210 0.000 0.957 127 T CB 0.400 68.972 68.868 -0.494 0.000 1.130 127 T HN 0.921 nan 8.240 nan 0.000 0.526 128 F N -0.364 119.597 119.950 0.017 0.000 2.494 128 F HA 0.103 4.628 4.527 -0.003 0.000 0.298 128 F C 2.035 177.931 175.800 0.160 0.000 1.106 128 F CA 0.403 58.496 58.000 0.156 0.000 1.452 128 F CB -0.788 38.337 39.000 0.209 0.000 1.085 128 F HN 0.467 nan 8.300 nan 0.000 0.569 129 Q N 0.520 119.912 119.800 -0.680 0.000 2.247 129 Q HA 0.219 4.553 4.340 -0.008 0.000 0.204 129 Q C -0.003 175.842 176.000 -0.259 0.000 0.872 129 Q CA -0.248 55.249 55.803 -0.509 0.000 0.951 129 Q CB 0.129 28.444 28.738 -0.705 0.000 1.099 129 Q HN 0.411 nan 8.270 nan 0.000 0.501 130 R N 0.737 121.096 120.500 -0.235 0.000 3.525 130 R HA -0.174 4.161 4.340 -0.008 0.000 0.276 130 R C -0.758 175.437 176.300 -0.176 0.000 1.116 130 R CA 0.786 56.740 56.100 -0.243 0.000 0.745 130 R CB -1.568 28.448 30.300 -0.474 0.000 1.185 130 R HN 0.158 nan 8.270 nan 0.000 0.454 131 K N 0.357 120.652 120.400 -0.175 0.000 2.166 131 K HA 0.423 4.738 4.320 -0.008 0.000 0.245 131 K C -2.432 174.110 176.600 -0.095 0.000 0.967 131 K CA -2.222 53.984 56.287 -0.136 0.000 0.863 131 K CB 1.221 33.621 32.500 -0.167 0.000 1.107 131 K HN -0.248 nan 8.250 nan 0.000 0.436 132 P HA -0.064 nan 4.420 nan 0.000 0.265 132 P C -0.978 176.333 177.300 0.018 0.000 1.193 132 P CA 0.378 63.476 63.100 -0.002 0.000 0.765 132 P CB 0.172 31.872 31.700 -0.000 0.000 0.823 133 F N 3.729 123.627 119.950 -0.086 0.000 2.368 133 F HA 0.382 4.903 4.527 -0.010 0.000 0.362 133 F C 1.404 177.136 175.800 -0.115 0.000 1.137 133 F CA 0.348 58.279 58.000 -0.116 0.000 1.161 133 F CB -0.097 38.795 39.000 -0.179 0.000 1.265 133 F HN 0.648 nan 8.300 nan 0.000 0.530 134 G N 3.626 112.584 108.800 0.263 0.000 2.574 134 G HA2 -0.344 3.610 3.960 -0.008 0.000 0.286 134 G HA3 -0.344 3.610 3.960 -0.008 0.000 0.286 134 G C 0.643 175.592 174.900 0.080 0.000 1.212 134 G CA 0.126 45.320 45.100 0.156 0.000 0.979 134 G HN 1.164 nan 8.290 nan 0.000 0.557 135 A N -1.064 121.790 122.820 0.055 0.000 2.345 135 A HA 0.587 4.902 4.320 -0.008 0.000 0.225 135 A C 2.115 179.714 177.584 0.025 0.000 1.243 135 A CA 1.252 53.313 52.037 0.039 0.000 0.875 135 A CB -0.071 18.956 19.000 0.044 0.000 0.929 135 A HN 1.226 nan 8.150 nan 0.000 0.502 136 I N -0.127 120.451 120.570 0.013 0.000 2.335 136 I HA -0.211 3.954 4.170 -0.008 0.000 0.251 136 I C 1.968 178.083 176.117 -0.003 0.000 1.129 136 I CA 1.388 62.681 61.300 -0.011 0.000 1.402 136 I CB -0.026 37.938 38.000 -0.060 0.000 1.069 136 I HN 0.391 nan 8.210 nan 0.000 0.424 137 L N 0.124 121.351 121.223 0.006 0.000 2.291 137 L HA -0.123 4.212 4.340 -0.008 0.000 0.214 137 L C 1.790 178.663 176.870 0.005 0.000 1.120 137 L CA 0.567 55.410 54.840 0.004 0.000 0.799 137 L CB -0.869 41.195 42.059 0.007 0.000 0.925 137 L HN 0.308 nan 8.230 nan 0.000 0.446 138 N N 0.351 119.056 118.700 0.009 0.000 2.520 138 N HA -0.109 4.626 4.740 -0.008 0.000 0.185 138 N C 1.826 177.341 175.510 0.008 0.000 1.068 138 N CA 0.907 53.963 53.050 0.010 0.000 0.911 138 N CB 0.065 38.561 38.487 0.015 0.000 0.961 138 N HN 0.422 nan 8.380 nan 0.000 0.446 139 L N 0.319 121.545 121.223 0.006 0.000 2.217 139 L HA -0.059 4.276 4.340 -0.008 0.000 0.211 139 L C 2.065 178.934 176.870 -0.001 0.000 1.107 139 L CA 0.408 55.250 54.840 0.003 0.000 0.783 139 L CB -0.162 41.898 42.059 0.003 0.000 0.919 139 L HN -0.062 nan 8.230 nan 0.000 0.442 140 V N 0.743 120.656 119.914 -0.002 0.000 2.252 140 V HA -0.202 3.913 4.120 -0.008 0.000 0.249 140 V C -0.261 175.831 176.094 -0.003 0.000 1.056 140 V CA 2.020 64.318 62.300 -0.003 0.000 1.022 140 V CB -1.773 30.049 31.823 -0.003 0.000 0.641 140 V HN 0.402 nan 8.190 nan 0.000 0.445 141 P HA -0.013 nan 4.420 nan 0.000 0.230 141 P C 1.360 178.657 177.300 -0.004 0.000 1.158 141 P CA 1.060 64.159 63.100 -0.002 0.000 0.769 141 P CB -0.060 31.639 31.700 -0.001 0.000 0.807 142 L N -2.399 118.822 121.223 -0.005 0.000 2.585 142 L HA 0.282 4.617 4.340 -0.008 0.000 0.226 142 L C 1.097 177.960 176.870 -0.011 0.000 1.113 142 L CA -0.318 54.517 54.840 -0.008 0.000 0.876 142 L CB -0.259 41.795 42.059 -0.008 0.000 1.072 142 L HN -0.163 nan 8.230 nan 0.000 0.468 143 A N 0.505 123.320 122.820 -0.009 0.000 2.306 143 A HA 0.362 4.677 4.320 -0.008 0.000 0.314 143 A C 0.985 178.564 177.584 -0.008 0.000 1.164 143 A CA -0.514 51.517 52.037 -0.009 0.000 0.822 143 A CB 0.564 19.559 19.000 -0.007 0.000 1.130 143 A HN 0.251 nan 8.150 nan 0.000 0.496 144 E N 0.856 121.052 120.200 -0.008 0.000 2.385 144 E HA 0.062 4.407 4.350 -0.008 0.000 0.194 144 E C 0.175 176.775 176.600 -0.001 0.000 1.013 144 E CA 0.657 57.054 56.400 -0.004 0.000 0.866 144 E CB 0.183 29.880 29.700 -0.004 0.000 0.832 144 E HN 0.336 nan 8.360 nan 0.000 0.500 145 S N 0.386 116.085 115.700 -0.001 0.000 2.619 145 S HA 0.478 4.943 4.470 -0.008 0.000 0.280 145 S C -1.346 173.253 174.600 -0.002 0.000 1.150 145 S CA -0.619 57.581 58.200 0.001 0.000 0.978 145 S CB 1.552 64.756 63.200 0.006 0.000 1.041 145 S HN -0.019 nan 8.310 nan 0.000 0.485 146 V N 4.784 124.696 119.914 -0.003 0.000 2.623 146 V HA 0.703 4.818 4.120 -0.008 0.000 0.304 146 V C -0.640 175.450 176.094 -0.007 0.000 1.054 146 V CA -0.667 61.629 62.300 -0.006 0.000 0.882 146 V CB 1.644 33.463 31.823 -0.006 0.000 1.002 146 V HN 0.670 nan 8.190 nan 0.000 0.424 147 V N 4.547 124.455 119.914 -0.010 0.000 2.876 147 V HA 0.668 4.783 4.120 -0.008 0.000 0.312 147 V C -0.702 175.381 176.094 -0.018 0.000 1.085 147 V CA -0.713 61.580 62.300 -0.012 0.000 0.945 147 V CB 2.293 34.110 31.823 -0.010 0.000 1.017 147 V HN 0.911 nan 8.190 nan 0.000 0.428 148 K N 5.811 126.199 120.400 -0.021 0.000 2.425 148 K HA 0.606 4.921 4.320 -0.008 0.000 0.259 148 K C -0.998 175.582 176.600 -0.033 0.000 0.978 148 K CA -0.571 55.698 56.287 -0.030 0.000 0.883 148 K CB 1.153 33.634 32.500 -0.033 0.000 1.110 148 K HN 0.673 nan 8.250 nan 0.000 0.436 149 L N 1.681 122.883 121.223 -0.034 0.000 2.468 149 L HA 0.390 4.725 4.340 -0.008 0.000 0.254 149 L C 0.652 177.499 176.870 -0.039 0.000 1.171 149 L CA -0.534 54.289 54.840 -0.028 0.000 0.809 149 L CB 1.391 43.438 42.059 -0.020 0.000 1.155 149 L HN 0.597 nan 8.230 nan 0.000 0.473 150 T N -0.236 114.301 114.554 -0.027 0.000 2.908 150 T HA 0.744 5.089 4.350 -0.008 0.000 0.290 150 T C -0.634 174.066 174.700 -0.000 0.000 1.034 150 T CA -0.323 61.757 62.100 -0.034 0.000 1.010 150 T CB 1.684 70.530 68.868 -0.036 0.000 1.068 150 T HN 0.708 nan 8.240 nan 0.000 0.481 151 A N 2.426 125.252 122.820 0.010 0.000 2.312 151 A HA 0.861 5.176 4.320 -0.008 0.000 0.310 151 A C -0.765 176.851 177.584 0.054 0.000 1.139 151 A CA -0.597 51.477 52.037 0.062 0.000 0.886 151 A CB 1.072 20.149 19.000 0.129 0.000 1.350 151 A HN 0.689 nan 8.150 nan 0.000 0.479 152 V N 0.120 120.079 119.914 0.075 0.000 2.439 152 V HA 0.241 4.356 4.120 -0.008 0.000 0.282 152 V C 0.422 176.551 176.094 0.059 0.000 1.039 152 V CA -0.678 61.665 62.300 0.073 0.000 0.913 152 V CB 0.988 32.867 31.823 0.093 0.000 0.983 152 V HN 0.948 nan 8.190 nan 0.000 0.460 153 C N 6.950 126.271 119.300 0.035 0.000 2.648 153 C HA 0.132 4.587 4.460 -0.008 0.000 0.406 153 C C 1.793 176.696 174.990 -0.145 0.000 1.406 153 C CA -0.136 58.865 59.018 -0.029 0.000 1.610 153 C CB -1.045 26.668 27.740 -0.045 0.000 2.451 153 C HN 0.945 nan 8.230 nan 0.000 0.608 154 M N 3.454 122.939 119.600 -0.191 0.000 2.659 154 M HA 0.010 4.485 4.480 -0.008 0.000 0.243 154 M C 1.584 177.564 176.300 -0.533 0.000 1.111 154 M CA 1.310 56.406 55.300 -0.341 0.000 1.070 154 M CB -0.144 32.123 32.600 -0.555 0.000 1.525 154 M HN 0.777 nan 8.290 nan 0.000 0.517 155 E N -0.728 119.165 120.200 -0.510 0.000 2.364 155 E HA -0.005 4.340 4.350 -0.008 0.000 0.203 155 E C 1.663 177.861 176.600 -0.670 0.000 0.888 155 E CA 0.579 56.698 56.400 -0.468 0.000 0.989 155 E CB 0.604 30.206 29.700 -0.163 0.000 0.985 155 E HN 0.668 nan 8.360 nan 0.000 0.499 156 C N -1.518 117.395 119.300 -0.646 0.000 3.724 156 C HA 0.404 4.859 4.460 -0.008 0.000 0.327 156 C C 0.609 175.408 174.990 -0.319 0.000 1.490 156 C CA -0.507 58.236 59.018 -0.457 0.000 1.825 156 C CB -0.858 26.796 27.740 -0.143 0.000 2.613 156 C HN 0.520 nan 8.230 nan 0.000 0.692 157 F N 0.227 120.176 119.950 -0.002 0.000 2.840 157 F HA -0.178 4.344 4.527 -0.009 0.000 0.310 157 F C 0.952 176.754 175.800 0.002 0.000 0.688 157 F CA 0.812 58.807 58.000 -0.009 0.000 1.286 157 F CB -2.036 36.955 39.000 -0.015 0.000 1.612 157 F HN 0.344 nan 8.300 nan 0.000 0.335 158 R N 0.629 121.186 120.500 0.096 0.000 2.517 158 R HA 0.422 4.757 4.340 -0.008 0.000 0.250 158 R C 0.484 176.814 176.300 0.051 0.000 1.213 158 R CA -0.813 55.330 56.100 0.072 0.000 1.146 158 R CB 0.330 30.661 30.300 0.052 0.000 1.279 158 R HN 0.177 nan 8.270 nan 0.000 0.597 159 E N 0.083 120.303 120.200 0.034 0.000 2.415 159 E HA 0.139 4.484 4.350 -0.008 0.000 0.263 159 E C -1.100 175.494 176.600 -0.011 0.000 0.995 159 E CA -0.136 56.270 56.400 0.011 0.000 0.915 159 E CB 0.885 30.584 29.700 -0.003 0.000 0.951 159 E HN 0.467 nan 8.360 nan 0.000 0.449 160 A N 2.818 125.623 122.820 -0.024 0.000 2.318 160 A HA 0.608 4.923 4.320 -0.008 0.000 0.324 160 A C 0.195 177.670 177.584 -0.181 0.000 1.170 160 A CA -0.110 51.892 52.037 -0.058 0.000 0.810 160 A CB 1.598 20.612 19.000 0.024 0.000 1.198 160 A HN 0.685 nan 8.150 nan 0.000 0.484 161 A N 1.744 124.289 122.820 -0.458 0.000 2.324 161 A HA 0.565 4.880 4.320 -0.008 0.000 0.220 161 A C 0.031 177.148 177.584 -0.778 0.000 1.209 161 A CA 0.359 51.958 52.037 -0.731 0.000 0.918 161 A CB 0.127 18.506 19.000 -1.035 0.000 0.959 161 A HN 0.756 nan 8.150 nan 0.000 0.507 162 Y N -1.308 118.994 120.300 0.004 0.000 2.633 162 Y HA 0.617 5.161 4.550 -0.009 0.000 0.339 162 Y C 0.024 175.987 175.900 0.105 0.000 1.045 162 Y CA -1.088 57.004 58.100 -0.014 0.000 1.098 162 Y CB 1.544 39.902 38.460 -0.170 0.000 1.296 162 Y HN -0.138 nan 8.280 nan 0.000 0.494 163 T N 1.482 116.222 114.554 0.309 0.000 2.792 163 T HA 0.336 4.681 4.350 -0.008 0.000 0.280 163 T C -0.920 174.060 174.700 0.467 0.000 0.990 163 T CA -1.015 61.288 62.100 0.338 0.000 0.960 163 T CB 1.010 69.993 68.868 0.191 0.000 0.939 163 T HN 0.417 nan 8.240 nan 0.000 0.439 164 K N 2.479 123.155 120.400 0.459 0.000 2.185 164 K HA 0.443 4.758 4.320 -0.008 0.000 0.269 164 K C -0.025 176.766 176.600 0.319 0.000 0.987 164 K CA -0.895 55.599 56.287 0.345 0.000 0.865 164 K CB 1.160 33.763 32.500 0.172 0.000 1.090 164 K HN 0.467 nan 8.250 nan 0.000 0.450 165 R N 4.934 125.578 120.500 0.239 0.000 2.340 165 R HA 0.141 4.476 4.340 -0.008 0.000 0.300 165 R C 0.532 176.724 176.300 -0.180 0.000 1.069 165 R CA -0.161 55.892 56.100 -0.079 0.000 0.984 165 R CB 0.494 30.630 30.300 -0.274 0.000 1.003 165 R HN 0.791 nan 8.270 nan 0.000 0.459 166 L N 3.145 124.192 121.223 -0.294 0.000 2.127 166 L HA 0.150 4.485 4.340 -0.008 0.000 0.203 166 L C 1.590 178.331 176.870 -0.215 0.000 1.080 166 L CA 0.866 55.550 54.840 -0.260 0.000 0.768 166 L CB -0.467 41.406 42.059 -0.310 0.000 0.924 166 L HN 0.807 nan 8.230 nan 0.000 0.444 167 G N -0.426 108.224 108.800 -0.251 0.000 2.489 167 G HA2 0.207 4.162 3.960 -0.008 0.000 0.271 167 G HA3 0.207 4.162 3.960 -0.008 0.000 0.271 167 G C 0.803 175.596 174.900 -0.179 0.000 1.427 167 G CA 0.533 45.514 45.100 -0.198 0.000 1.057 167 G HN 0.239 nan 8.290 nan 0.000 0.532 168 T N -1.996 112.470 114.554 -0.147 0.000 3.044 168 T HA 0.193 4.538 4.350 -0.008 0.000 0.260 168 T C 0.633 175.262 174.700 -0.118 0.000 1.019 168 T CA 0.103 62.138 62.100 -0.109 0.000 0.921 168 T CB 0.004 68.830 68.868 -0.069 0.000 1.053 168 T HN 0.600 nan 8.240 nan 0.000 0.533 169 E N 1.876 121.975 120.200 -0.167 0.000 2.437 169 E HA 0.114 4.458 4.350 -0.008 0.000 0.263 169 E C -0.106 176.382 176.600 -0.187 0.000 1.030 169 E CA -0.015 56.292 56.400 -0.155 0.000 0.934 169 E CB 1.299 30.904 29.700 -0.158 0.000 0.943 169 E HN 0.315 nan 8.360 nan 0.000 0.444 170 K N 0.486 120.844 120.400 -0.072 0.000 2.370 170 K HA 0.000 4.315 4.320 -0.008 0.000 0.194 170 K C 0.495 177.162 176.600 0.111 0.000 1.070 170 K CA -0.019 56.298 56.287 0.051 0.000 0.998 170 K CB 0.355 32.898 32.500 0.071 0.000 0.911 170 K HN 0.625 nan 8.250 nan 0.000 0.533 171 E N 1.352 121.573 120.200 0.035 0.000 2.398 171 E HA -0.024 4.321 4.350 -0.008 0.000 0.263 171 E C 0.926 177.596 176.600 0.116 0.000 1.046 171 E CA -0.035 56.409 56.400 0.073 0.000 0.908 171 E CB 1.230 30.955 29.700 0.043 0.000 0.963 171 E HN -0.245 nan 8.360 nan 0.000 0.431 172 V N 1.743 121.750 119.914 0.156 0.000 2.244 172 V HA -0.216 3.899 4.120 -0.008 0.000 0.244 172 V C 1.467 177.684 176.094 0.204 0.000 1.042 172 V CA 2.070 64.469 62.300 0.166 0.000 1.006 172 V CB -0.660 31.162 31.823 -0.001 0.000 0.641 172 V HN 0.826 nan 8.190 nan 0.000 0.446 173 E N 0.918 121.265 120.200 0.244 0.000 1.944 173 E HA 0.248 4.593 4.350 -0.008 0.000 0.272 173 E C -1.346 175.365 176.600 0.185 0.000 1.195 173 E CA -0.096 56.500 56.400 0.326 0.000 0.926 173 E CB 0.401 30.256 29.700 0.258 0.000 1.051 173 E HN 0.268 nan 8.360 nan 0.000 0.404 174 V N 6.786 126.840 119.914 0.234 0.000 2.419 174 V HA 0.246 4.361 4.120 -0.008 0.000 0.287 174 V C -0.137 176.109 176.094 0.255 0.000 1.017 174 V CA -0.785 61.610 62.300 0.158 0.000 0.844 174 V CB 1.099 32.955 31.823 0.054 0.000 1.011 174 V HN 0.635 nan 8.190 nan 0.000 0.429 175 I N 4.236 124.896 120.570 0.149 0.000 2.588 175 I HA 0.652 4.817 4.170 -0.008 0.000 0.283 175 I C 0.988 177.222 176.117 0.195 0.000 1.119 175 I CA 1.351 62.744 61.300 0.155 0.000 1.419 175 I CB 0.968 38.992 38.000 0.040 0.000 1.394 175 I HN 0.818 nan 8.210 nan 0.000 0.562 176 G N 2.999 111.956 108.800 0.262 0.000 2.338 176 G HA2 0.538 4.493 3.960 -0.008 0.000 0.295 176 G HA3 0.538 4.493 3.960 -0.008 0.000 0.295 176 G C -0.811 174.287 174.900 0.330 0.000 1.461 176 G CA -0.223 45.041 45.100 0.272 0.000 0.817 176 G HN 0.859 nan 8.290 nan 0.000 0.556 177 G N -1.138 107.854 108.800 0.321 0.000 3.175 177 G HA2 0.676 4.631 3.960 -0.008 0.000 0.153 177 G HA3 0.676 4.631 3.960 -0.008 0.000 0.153 177 G C 1.438 176.681 174.900 0.572 0.000 1.216 177 G CA 0.713 46.060 45.100 0.412 0.000 0.943 177 G HN 1.682 nan 8.290 nan 0.000 0.611 178 A N 0.321 123.443 122.820 0.503 0.000 2.172 178 A HA 0.016 4.331 4.320 -0.008 0.000 0.216 178 A C 1.836 179.549 177.584 0.215 0.000 1.154 178 A CA 2.056 54.269 52.037 0.292 0.000 0.701 178 A CB -0.627 18.355 19.000 -0.030 0.000 0.789 178 A HN 0.606 nan 8.150 nan 0.000 0.465 179 D N -0.032 120.472 120.400 0.173 0.000 2.178 179 D HA -0.148 4.487 4.640 -0.008 0.000 0.202 179 D C 1.366 177.672 176.300 0.010 0.000 0.974 179 D CA 1.131 55.180 54.000 0.081 0.000 0.841 179 D CB -0.187 40.652 40.800 0.065 0.000 0.953 179 D HN 0.462 nan 8.370 nan 0.000 0.478 180 K N -1.198 119.218 120.400 0.027 0.000 2.380 180 K HA 0.136 4.451 4.320 -0.008 0.000 0.198 180 K C -0.336 176.011 176.600 -0.422 0.000 1.070 180 K CA -0.024 56.123 56.287 -0.233 0.000 1.040 180 K CB 1.217 33.534 32.500 -0.304 0.000 0.903 180 K HN 0.157 nan 8.250 nan 0.000 0.549 181 Y N -0.375 120.011 120.300 0.143 0.000 2.534 181 Y HA 0.329 4.875 4.550 -0.007 0.000 0.345 181 Y C -0.385 175.765 175.900 0.417 0.000 1.031 181 Y CA -1.245 56.994 58.100 0.232 0.000 1.022 181 Y CB 1.561 40.205 38.460 0.308 0.000 1.292 181 Y HN -0.065 nan 8.280 nan 0.000 0.459 182 H N 0.222 119.545 119.070 0.421 0.000 2.495 182 H HA 0.423 4.975 4.556 -0.008 0.000 0.348 182 H C -0.604 174.965 175.328 0.402 0.000 1.113 182 H CA -1.790 54.434 56.048 0.293 0.000 1.195 182 H CB 1.856 31.688 29.762 0.117 0.000 1.521 182 H HN 0.605 nan 8.280 nan 0.000 0.509 183 S N 2.032 118.049 115.700 0.528 0.000 2.531 183 S HA 0.477 4.942 4.470 -0.008 0.000 0.279 183 S C 0.368 175.107 174.600 0.232 0.000 1.305 183 S CA -0.582 57.855 58.200 0.395 0.000 1.058 183 S CB 0.162 63.606 63.200 0.407 0.000 0.899 183 S HN 0.511 nan 8.310 nan 0.000 0.493 184 V N -0.203 119.848 119.914 0.228 0.000 3.049 184 V HA 0.741 4.856 4.120 -0.008 0.000 0.309 184 V C 0.452 176.665 176.094 0.199 0.000 1.148 184 V CA -1.267 61.153 62.300 0.200 0.000 0.990 184 V CB 0.492 32.475 31.823 0.267 0.000 1.039 184 V HN 1.313 nan 8.190 nan 0.000 0.430 185 C N 2.557 121.954 119.300 0.161 0.000 2.560 185 C HA 0.567 5.022 4.460 -0.008 0.000 0.334 185 C C 2.042 177.244 174.990 0.353 0.000 1.404 185 C CA 0.198 59.330 59.018 0.190 0.000 2.410 185 C CB 0.549 28.358 27.740 0.114 0.000 2.268 185 C HN 1.239 nan 8.230 nan 0.000 0.673 186 R N -0.267 120.471 120.500 0.398 0.000 2.083 186 R HA -0.094 4.241 4.340 -0.008 0.000 0.237 186 R C 2.068 178.572 176.300 0.341 0.000 1.137 186 R CA 1.956 58.273 56.100 0.362 0.000 0.951 186 R CB -0.450 30.051 30.300 0.336 0.000 0.851 186 R HN 0.872 nan 8.270 nan 0.000 0.434 187 L N -0.149 121.230 121.223 0.261 0.000 2.017 187 L HA -0.236 4.099 4.340 -0.008 0.000 0.208 187 L C 2.717 179.710 176.870 0.203 0.000 1.073 187 L CA 1.254 56.230 54.840 0.226 0.000 0.745 187 L CB -0.365 41.779 42.059 0.141 0.000 0.894 187 L HN 0.413 nan 8.230 nan 0.000 0.432 188 C N -1.552 117.843 119.300 0.159 0.000 2.435 188 C HA -0.184 4.270 4.460 -0.008 0.000 0.279 188 C C 2.671 177.726 174.990 0.109 0.000 1.321 188 C CA 0.008 59.091 59.018 0.109 0.000 1.752 188 C CB -0.931 26.848 27.740 0.066 0.000 1.959 188 C HN 0.505 nan 8.230 nan 0.000 0.500 189 Y N 0.364 120.666 120.300 0.002 0.000 2.207 189 Y HA -0.166 4.379 4.550 -0.008 0.000 0.287 189 Y C 1.819 177.565 175.900 -0.256 0.000 1.156 189 Y CA 1.732 59.732 58.100 -0.167 0.000 1.182 189 Y CB -0.352 37.893 38.460 -0.360 0.000 0.979 189 Y HN 0.355 nan 8.280 nan 0.000 0.521 190 F N -0.091 119.920 119.950 0.100 0.000 2.727 190 F HA 0.165 4.688 4.527 -0.007 0.000 0.302 190 F C 1.407 177.197 175.800 -0.016 0.000 1.097 190 F CA -0.172 57.843 58.000 0.025 0.000 1.330 190 F CB -0.026 39.027 39.000 0.088 0.000 1.084 190 F HN -0.253 nan 8.300 nan 0.000 0.578 191 K N 0.000 120.475 120.400 0.125 0.000 2.780 191 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 191 K CA 0.000 56.331 56.287 0.074 0.000 0.838 191 K CB 0.000 32.531 32.500 0.052 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543