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 1xmp_1_F DATA FIRST_RESID 2 DATA SEQUENCE KSLVGVIMGS TSDWETMKYA CDILDELNIP YEKKVVSAHR TPDYMFEYAE DATA SEQUENCE TARERGLKVI IAGAGGAAHL PGMVAAKTNL PVIGVPVQSK ALNGLDSLLS DATA SEQUENCE IVQMPGGVPV ATVAIGKAGS TNAGLLAAQI LGSFHDDIHD ALELRREAIE DATA SEQUENCE KDVREGSELV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.001 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3 S N 1.223 116.925 115.700 0.003 0.000 2.548 3 S HA 0.259 4.729 4.470 -0.000 0.000 0.277 3 S C 0.812 175.434 174.600 0.036 0.000 1.315 3 S CA -0.681 57.534 58.200 0.026 0.000 1.050 3 S CB 0.386 63.610 63.200 0.039 0.000 0.918 3 S HN 0.506 nan 8.310 nan 0.000 0.497 4 L N 2.225 123.480 121.223 0.053 0.000 2.515 4 L HA 0.268 4.608 4.340 -0.000 0.000 0.223 4 L C -0.412 176.492 176.870 0.056 0.000 1.079 4 L CA 0.216 55.079 54.840 0.038 0.000 0.857 4 L CB 0.295 42.362 42.059 0.012 0.000 1.050 4 L HN 0.362 nan 8.230 nan 0.000 0.476 5 V N -0.121 119.856 119.914 0.104 0.000 2.588 5 V HA 0.610 4.729 4.120 -0.000 0.000 0.304 5 V C 0.114 176.316 176.094 0.180 0.000 1.042 5 V CA -0.707 61.664 62.300 0.118 0.000 0.877 5 V CB 1.600 33.482 31.823 0.098 0.000 0.996 5 V HN 0.126 nan 8.190 nan 0.000 0.425 6 G N 2.609 111.515 108.800 0.177 0.000 2.335 6 G HA2 0.572 4.532 3.960 -0.000 0.000 0.316 6 G HA3 0.572 4.532 3.960 -0.000 0.000 0.316 6 G C -0.917 174.097 174.900 0.191 0.000 1.129 6 G CA -0.401 44.852 45.100 0.254 0.000 0.899 6 G HN 0.562 nan 8.290 nan 0.000 0.448 7 V N 4.657 124.683 119.914 0.188 0.000 2.313 7 V HA 0.430 4.550 4.120 -0.000 0.000 0.278 7 V C 0.335 176.475 176.094 0.076 0.000 1.017 7 V CA -0.540 61.836 62.300 0.126 0.000 0.823 7 V CB 0.343 32.254 31.823 0.147 0.000 1.010 7 V HN 0.730 nan 8.190 nan 0.000 0.443 8 I N 3.428 123.995 120.570 -0.004 0.000 2.797 8 I HA 0.913 5.083 4.170 -0.000 0.000 0.307 8 I C -0.482 175.618 176.117 -0.029 0.000 1.033 8 I CA -0.879 60.364 61.300 -0.096 0.000 1.071 8 I CB 2.323 40.126 38.000 -0.328 0.000 1.255 8 I HN 0.665 nan 8.210 nan 0.000 0.445 9 M N 2.241 121.825 119.600 -0.027 0.000 2.520 9 M HA 0.499 4.978 4.480 -0.000 0.000 0.280 9 M C -0.092 176.208 176.300 -0.001 0.000 1.232 9 M CA -0.572 54.737 55.300 0.015 0.000 0.892 9 M CB 1.801 34.456 32.600 0.091 0.000 1.728 9 M HN 0.717 nan 8.290 nan 0.000 0.475 10 G N 1.310 110.111 108.800 0.002 0.000 2.421 10 G HA2 0.119 4.079 3.960 -0.000 0.000 0.217 10 G HA3 0.119 4.079 3.960 -0.000 0.000 0.217 10 G C 0.330 175.241 174.900 0.019 0.000 1.143 10 G CA 1.028 46.124 45.100 -0.006 0.000 0.784 10 G HN 1.025 nan 8.290 nan 0.000 0.541 11 S N -2.112 113.611 115.700 0.038 0.000 2.579 11 S HA 0.433 4.903 4.470 -0.000 0.000 0.272 11 S C 0.905 175.547 174.600 0.070 0.000 1.141 11 S CA 0.427 58.655 58.200 0.046 0.000 0.843 11 S CB 1.357 64.583 63.200 0.043 0.000 1.122 11 S HN 0.307 nan 8.310 nan 0.000 0.468 12 T N -0.753 113.837 114.554 0.061 0.000 2.833 12 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 12 T C 2.006 176.793 174.700 0.145 0.000 1.054 12 T CA 1.873 64.023 62.100 0.083 0.000 1.135 12 T CB -1.143 67.750 68.868 0.042 0.000 0.869 12 T HN 1.098 nan 8.240 nan 0.000 0.466 13 S N 1.758 117.521 115.700 0.105 0.000 2.419 13 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 13 S C 1.562 176.231 174.600 0.116 0.000 1.016 13 S CA 1.090 59.352 58.200 0.102 0.000 0.974 13 S CB -0.606 62.633 63.200 0.065 0.000 0.786 13 S HN 0.478 nan 8.310 nan 0.000 0.492 14 D N 0.514 120.988 120.400 0.124 0.000 2.312 14 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 14 D C 1.358 177.763 176.300 0.175 0.000 0.964 14 D CA 0.515 54.586 54.000 0.119 0.000 0.877 14 D CB -0.519 40.342 40.800 0.101 0.000 0.924 14 D HN 0.661 nan 8.370 nan 0.000 0.515 15 W N 2.209 123.524 121.300 0.025 0.000 2.350 15 W HA -0.189 4.471 4.660 -0.000 0.000 0.289 15 W C 1.801 178.344 176.519 0.040 0.000 1.215 15 W CA 1.025 58.386 57.345 0.027 0.000 1.236 15 W CB 0.135 29.606 29.460 0.019 0.000 1.130 15 W HN 0.055 nan 8.180 nan 0.000 0.541 16 E N -0.330 119.846 120.200 -0.040 0.000 2.130 16 E HA -0.226 4.123 4.350 -0.000 0.000 0.196 16 E C 1.872 178.430 176.600 -0.071 0.000 0.998 16 E CA 2.218 58.549 56.400 -0.114 0.000 0.806 16 E CB -0.150 29.554 29.700 0.007 0.000 0.738 16 E HN 0.118 nan 8.360 nan 0.000 0.459 17 T N 0.495 115.037 114.554 -0.020 0.000 2.852 17 T HA -0.037 4.313 4.350 -0.000 0.000 0.256 17 T C 1.671 176.384 174.700 0.021 0.000 1.038 17 T CA 0.852 62.970 62.100 0.030 0.000 1.141 17 T CB 0.015 68.886 68.868 0.004 0.000 0.869 17 T HN 0.138 nan 8.240 nan 0.000 0.439 18 M N 1.284 120.843 119.600 -0.069 0.000 2.476 18 M HA 0.123 4.603 4.480 -0.000 0.000 0.262 18 M C 1.851 177.956 176.300 -0.325 0.000 1.079 18 M CA 0.927 56.187 55.300 -0.067 0.000 1.104 18 M CB -0.998 31.677 32.600 0.125 0.000 1.409 18 M HN 0.200 nan 8.290 nan 0.000 0.467 19 K N -0.277 119.607 120.400 -0.860 0.000 2.127 19 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 19 K C 1.808 178.077 176.600 -0.552 0.000 1.047 19 K CA 1.679 57.300 56.287 -1.110 0.000 0.927 19 K CB -0.406 31.370 32.500 -1.207 0.000 0.716 19 K HN 0.271 nan 8.250 nan 0.000 0.450 20 Y N 0.392 120.500 120.300 -0.320 0.000 2.181 20 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 20 Y C 2.479 178.280 175.900 -0.166 0.000 1.146 20 Y CA 1.143 59.124 58.100 -0.199 0.000 1.164 20 Y CB -0.489 37.877 38.460 -0.157 0.000 0.982 20 Y HN 0.092 nan 8.280 nan 0.000 0.515 21 A N -0.631 122.174 122.820 -0.024 0.000 1.883 21 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 21 A C 2.310 179.784 177.584 -0.183 0.000 1.186 21 A CA 1.915 53.904 52.037 -0.079 0.000 0.624 21 A CB -1.481 17.479 19.000 -0.067 0.000 0.822 21 A HN 0.589 nan 8.150 nan 0.000 0.444 22 C N -0.426 118.733 119.300 -0.235 0.000 2.425 22 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 22 C C 2.341 177.188 174.990 -0.238 0.000 1.280 22 C CA 0.978 59.757 59.018 -0.397 0.000 1.744 22 C CB -1.279 26.403 27.740 -0.096 0.000 1.989 22 C HN 0.599 nan 8.230 nan 0.000 0.491 23 D N 1.067 121.379 120.400 -0.148 0.000 2.123 23 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 23 D C 2.037 178.302 176.300 -0.060 0.000 0.992 23 D CA 1.061 55.009 54.000 -0.087 0.000 0.833 23 D CB -0.326 40.396 40.800 -0.130 0.000 0.954 23 D HN 0.305 nan 8.370 nan 0.000 0.455 24 I N 0.720 121.246 120.570 -0.074 0.000 2.179 24 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 24 I C 2.505 178.589 176.117 -0.054 0.000 1.088 24 I CA 0.737 62.006 61.300 -0.051 0.000 1.357 24 I CB -0.951 37.020 38.000 -0.048 0.000 1.051 24 I HN 0.079 nan 8.210 nan 0.000 0.409 25 L N 0.161 121.314 121.223 -0.116 0.000 2.046 25 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 25 L C 2.277 179.180 176.870 0.054 0.000 1.077 25 L CA 1.322 56.113 54.840 -0.081 0.000 0.747 25 L CB -0.759 41.130 42.059 -0.284 0.000 0.896 25 L HN 0.220 nan 8.230 nan 0.000 0.432 26 D N 0.085 120.536 120.400 0.085 0.000 2.084 26 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 26 D C 2.012 178.357 176.300 0.074 0.000 0.990 26 D CA 1.411 55.499 54.000 0.147 0.000 0.826 26 D CB -0.118 40.767 40.800 0.142 0.000 0.971 26 D HN 0.369 nan 8.370 nan 0.000 0.453 27 E N 0.240 120.462 120.200 0.037 0.000 2.130 27 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 27 E C 1.742 178.356 176.600 0.023 0.000 0.998 27 E CA 0.827 57.240 56.400 0.023 0.000 0.806 27 E CB -0.093 29.611 29.700 0.007 0.000 0.738 27 E HN 0.248 nan 8.360 nan 0.000 0.459 28 L N 0.640 121.877 121.223 0.022 0.000 2.611 28 L HA 0.101 4.441 4.340 -0.000 0.000 0.229 28 L C 0.074 176.962 176.870 0.031 0.000 1.137 28 L CA -0.168 54.683 54.840 0.019 0.000 0.901 28 L CB -0.074 41.988 42.059 0.005 0.000 1.098 28 L HN 0.125 nan 8.230 nan 0.000 0.456 29 N N 0.700 119.429 118.700 0.049 0.000 2.754 29 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 29 N C -0.281 175.263 175.510 0.057 0.000 1.093 29 N CA 0.849 53.931 53.050 0.055 0.000 0.699 29 N CB -1.448 37.062 38.487 0.039 0.000 1.016 29 N HN 0.333 nan 8.380 nan 0.000 0.552 30 I N 1.746 122.364 120.570 0.081 0.000 2.315 30 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 30 I C -1.794 174.422 176.117 0.166 0.000 1.006 30 I CA -1.752 59.594 61.300 0.076 0.000 1.265 30 I CB 1.370 39.399 38.000 0.048 0.000 1.387 30 I HN -0.196 nan 8.210 nan 0.000 0.475 31 P HA 0.155 nan 4.420 nan 0.000 0.276 31 P C -1.506 175.889 177.300 0.160 0.000 1.230 31 P CA 0.202 63.352 63.100 0.082 0.000 0.776 31 P CB 0.506 32.217 31.700 0.019 0.000 0.888 32 Y N -0.647 119.670 120.300 0.029 0.000 2.655 32 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 32 Y C -0.946 174.985 175.900 0.052 0.000 1.154 32 Y CA -1.363 56.763 58.100 0.044 0.000 1.055 32 Y CB 1.316 39.809 38.460 0.054 0.000 1.295 32 Y HN 0.481 nan 8.280 nan 0.000 0.465 33 E N 1.314 121.625 120.200 0.184 0.000 2.312 33 E HA 0.590 4.940 4.350 -0.000 0.000 0.267 33 E C -1.857 174.905 176.600 0.270 0.000 0.894 33 E CA -1.377 55.089 56.400 0.110 0.000 0.773 33 E CB 2.969 32.736 29.700 0.111 0.000 1.241 33 E HN 0.702 nan 8.360 nan 0.000 0.432 34 K N 1.824 122.325 120.400 0.168 0.000 2.397 34 K HA 0.581 4.901 4.320 -0.000 0.000 0.253 34 K C -1.136 175.467 176.600 0.005 0.000 0.932 34 K CA -1.016 55.355 56.287 0.140 0.000 0.795 34 K CB 2.009 34.610 32.500 0.168 0.000 1.159 34 K HN 0.484 nan 8.250 nan 0.000 0.424 35 K N 1.649 122.040 120.400 -0.016 0.000 2.527 35 K HA 0.276 4.596 4.320 -0.000 0.000 0.260 35 K C -1.098 175.469 176.600 -0.054 0.000 0.937 35 K CA -1.103 55.160 56.287 -0.040 0.000 0.826 35 K CB 2.643 35.136 32.500 -0.011 0.000 1.359 35 K HN 0.277 nan 8.250 nan 0.000 0.434 36 V N 2.568 122.470 119.914 -0.021 0.000 2.427 36 V HA 0.177 4.297 4.120 -0.000 0.000 0.268 36 V C -0.493 175.634 176.094 0.056 0.000 1.046 36 V CA -0.336 61.967 62.300 0.006 0.000 0.970 36 V CB 0.939 32.769 31.823 0.012 0.000 1.001 36 V HN 0.436 nan 8.190 nan 0.000 0.476 37 V N 4.517 124.409 119.914 -0.036 0.000 2.419 37 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 37 V C -0.022 176.038 176.094 -0.057 0.000 1.017 37 V CA -0.298 61.950 62.300 -0.086 0.000 0.844 37 V CB 1.878 33.462 31.823 -0.399 0.000 1.011 37 V HN 0.805 nan 8.190 nan 0.000 0.429 38 S N 3.478 119.187 115.700 0.015 0.000 2.422 38 S HA 0.605 5.075 4.470 -0.000 0.000 0.308 38 S C 1.275 175.846 174.600 -0.049 0.000 1.097 38 S CA 0.167 58.358 58.200 -0.015 0.000 1.099 38 S CB 1.602 64.817 63.200 0.025 0.000 0.976 38 S HN 0.975 nan 8.310 nan 0.000 0.471 39 A N 4.533 127.261 122.820 -0.153 0.000 1.972 39 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 39 A C 1.642 179.114 177.584 -0.187 0.000 1.169 39 A CA 1.501 53.408 52.037 -0.216 0.000 0.635 39 A CB -0.607 18.174 19.000 -0.365 0.000 0.810 39 A HN 0.950 nan 8.150 nan 0.000 0.446 40 H N -1.527 117.542 119.070 -0.001 0.000 2.557 40 H HA 0.196 4.752 4.556 0.000 0.000 0.281 40 H C 1.942 177.263 175.328 -0.012 0.000 0.990 40 H CA 0.889 56.926 56.048 -0.018 0.000 1.278 40 H CB 0.093 29.826 29.762 -0.050 0.000 1.451 40 H HN 0.508 nan 8.280 nan 0.000 0.516 41 R N 0.554 121.115 120.500 0.101 0.000 2.237 41 R HA 0.056 4.395 4.340 -0.000 0.000 0.195 41 R C 0.464 176.797 176.300 0.056 0.000 0.956 41 R CA 1.126 57.264 56.100 0.064 0.000 1.029 41 R CB 0.574 30.905 30.300 0.052 0.000 0.972 41 R HN 0.147 nan 8.270 nan 0.000 0.493 42 T N -1.769 112.826 114.554 0.068 0.000 3.732 42 T HA 0.252 4.602 4.350 -0.000 0.000 0.234 42 T C -2.192 172.561 174.700 0.089 0.000 1.146 42 T CA -1.532 60.632 62.100 0.107 0.000 1.454 42 T CB 1.195 70.195 68.868 0.221 0.000 0.910 42 T HN -0.155 nan 8.240 nan 0.000 0.640 43 P HA -0.063 nan 4.420 nan 0.000 0.216 43 P C 0.897 178.127 177.300 -0.118 0.000 1.153 43 P CA 1.110 64.163 63.100 -0.078 0.000 0.848 43 P CB 0.305 31.929 31.700 -0.128 0.000 0.787 44 D N -0.872 119.498 120.400 -0.050 0.000 2.097 44 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 44 D C 2.047 178.444 176.300 0.162 0.000 0.989 44 D CA 1.127 55.137 54.000 0.016 0.000 0.827 44 D CB -1.141 39.681 40.800 0.037 0.000 0.966 44 D HN 0.147 nan 8.370 nan 0.000 0.456 45 Y N 1.428 121.757 120.300 0.049 0.000 2.207 45 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 45 Y C 2.288 178.272 175.900 0.140 0.000 1.156 45 Y CA 1.297 59.448 58.100 0.084 0.000 1.182 45 Y CB -0.464 38.026 38.460 0.049 0.000 0.979 45 Y HN -0.083 nan 8.280 nan 0.000 0.521 46 M N -1.619 117.984 119.600 0.005 0.000 2.086 46 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 46 M C 1.652 178.078 176.300 0.210 0.000 1.067 46 M CA 1.897 57.196 55.300 -0.002 0.000 1.116 46 M CB -0.482 32.151 32.600 0.055 0.000 1.348 46 M HN 0.200 nan 8.290 nan 0.000 0.407 47 F N 1.518 121.470 119.950 0.003 0.000 2.171 47 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 47 F C 2.260 178.072 175.800 0.020 0.000 1.090 47 F CA 1.575 59.586 58.000 0.019 0.000 1.293 47 F CB -0.822 38.195 39.000 0.028 0.000 1.013 47 F HN 0.319 nan 8.300 nan 0.000 0.486 48 E N -1.504 118.824 120.200 0.213 0.000 2.047 48 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 48 E C 2.060 178.693 176.600 0.056 0.000 0.987 48 E CA 1.244 57.721 56.400 0.128 0.000 0.799 48 E CB -0.512 29.293 29.700 0.174 0.000 0.752 48 E HN 0.432 nan 8.360 nan 0.000 0.449 49 Y N 1.342 121.581 120.300 -0.101 0.000 2.128 49 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 49 Y C 2.220 178.069 175.900 -0.084 0.000 1.154 49 Y CA 1.802 59.816 58.100 -0.144 0.000 1.149 49 Y CB -0.333 37.942 38.460 -0.309 0.000 0.976 49 Y HN 0.017 nan 8.280 nan 0.000 0.505 50 A N 0.611 123.488 122.820 0.095 0.000 1.855 50 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 50 A C 2.135 179.666 177.584 -0.088 0.000 1.191 50 A CA 1.830 53.877 52.037 0.017 0.000 0.613 50 A CB -0.975 18.026 19.000 0.003 0.000 0.829 50 A HN 0.718 nan 8.150 nan 0.000 0.442 51 E N -0.105 120.043 120.200 -0.086 0.000 2.268 51 E HA -0.146 4.203 4.350 -0.000 0.000 0.195 51 E C 1.485 178.030 176.600 -0.092 0.000 0.995 51 E CA 1.574 57.918 56.400 -0.092 0.000 0.836 51 E CB -0.633 29.022 29.700 -0.076 0.000 0.763 51 E HN 0.619 nan 8.360 nan 0.000 0.491 52 T N -2.876 111.608 114.554 -0.117 0.000 3.086 52 T HA 0.480 4.830 4.350 -0.000 0.000 0.250 52 T C 1.830 176.414 174.700 -0.193 0.000 1.074 52 T CA 0.207 62.230 62.100 -0.128 0.000 0.988 52 T CB 0.672 69.476 68.868 -0.106 0.000 0.988 52 T HN 0.244 nan 8.240 nan 0.000 0.530 53 A N 2.577 125.242 122.820 -0.258 0.000 1.883 53 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 53 A C 2.474 179.964 177.584 -0.156 0.000 1.186 53 A CA 1.795 53.660 52.037 -0.287 0.000 0.624 53 A CB -0.771 18.073 19.000 -0.261 0.000 0.822 53 A HN 0.524 nan 8.150 nan 0.000 0.444 54 R N 0.300 120.733 120.500 -0.112 0.000 2.081 54 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 54 R C 2.231 178.489 176.300 -0.069 0.000 1.131 54 R CA 1.922 57.975 56.100 -0.077 0.000 0.960 54 R CB -0.352 29.909 30.300 -0.064 0.000 0.856 54 R HN 0.801 nan 8.270 nan 0.000 0.436 55 E N -0.056 120.101 120.200 -0.072 0.000 2.204 55 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 55 E C 1.564 178.130 176.600 -0.057 0.000 0.989 55 E CA 0.782 57.148 56.400 -0.057 0.000 0.824 55 E CB -0.071 29.599 29.700 -0.050 0.000 0.756 55 E HN 0.316 nan 8.360 nan 0.000 0.477 56 R N -0.063 120.389 120.500 -0.079 0.000 2.323 56 R HA 0.062 4.402 4.340 -0.000 0.000 0.198 56 R C 0.920 177.187 176.300 -0.054 0.000 0.988 56 R CA 0.575 56.632 56.100 -0.072 0.000 1.041 56 R CB 0.203 30.438 30.300 -0.109 0.000 0.926 56 R HN 0.451 nan 8.270 nan 0.000 0.476 57 G N 0.781 109.551 108.800 -0.050 0.000 2.141 57 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 57 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 57 G C 0.035 174.920 174.900 -0.025 0.000 0.984 57 G CA -0.436 44.645 45.100 -0.032 0.000 0.660 57 G HN 0.135 nan 8.290 nan 0.000 0.525 58 L N -0.089 121.111 121.223 -0.039 0.000 2.371 58 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 58 L C 1.463 178.323 176.870 -0.017 0.000 1.124 58 L CA -0.543 54.286 54.840 -0.018 0.000 0.816 58 L CB 0.897 42.939 42.059 -0.028 0.000 1.129 58 L HN -0.081 nan 8.230 nan 0.000 0.448 59 K N 1.593 121.993 120.400 0.000 0.000 2.370 59 K HA 0.295 4.615 4.320 -0.000 0.000 0.194 59 K C -0.380 176.225 176.600 0.008 0.000 1.070 59 K CA 0.406 56.691 56.287 -0.002 0.000 0.998 59 K CB 1.148 33.650 32.500 0.004 0.000 0.911 59 K HN 0.371 nan 8.250 nan 0.000 0.533 60 V N 1.757 121.684 119.914 0.022 0.000 2.932 60 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 60 V C -0.807 175.319 176.094 0.053 0.000 1.147 60 V CA -0.881 61.438 62.300 0.030 0.000 0.951 60 V CB 2.686 34.525 31.823 0.028 0.000 1.031 60 V HN -0.045 nan 8.190 nan 0.000 0.426 61 I N 4.354 124.958 120.570 0.057 0.000 2.433 61 I HA 0.542 4.712 4.170 -0.000 0.000 0.292 61 I C -0.805 175.346 176.117 0.056 0.000 1.001 61 I CA -0.496 60.856 61.300 0.088 0.000 1.119 61 I CB 1.992 40.064 38.000 0.120 0.000 1.289 61 I HN 0.428 nan 8.210 nan 0.000 0.438 62 I N 5.594 126.197 120.570 0.054 0.000 2.339 62 I HA 0.583 4.753 4.170 -0.000 0.000 0.290 62 I C -0.043 176.091 176.117 0.029 0.000 0.994 62 I CA -0.349 60.969 61.300 0.031 0.000 1.191 62 I CB 1.640 39.651 38.000 0.019 0.000 1.343 62 I HN 0.599 nan 8.210 nan 0.000 0.458 63 A N 4.870 127.701 122.820 0.018 0.000 2.335 63 A HA 0.814 5.134 4.320 -0.000 0.000 0.304 63 A C -0.157 177.434 177.584 0.011 0.000 1.118 63 A CA -0.524 51.516 52.037 0.006 0.000 0.757 63 A CB 1.294 20.293 19.000 -0.001 0.000 1.188 63 A HN 0.784 nan 8.150 nan 0.000 0.460 64 G N 0.532 109.342 108.800 0.016 0.000 2.388 64 G HA2 0.810 4.770 3.960 -0.000 0.000 0.330 64 G HA3 0.810 4.770 3.960 -0.000 0.000 0.330 64 G C -0.367 174.544 174.900 0.018 0.000 1.142 64 G CA 0.079 45.192 45.100 0.022 0.000 0.908 64 G HN 1.860 nan 8.290 nan 0.000 0.473 65 A N 0.445 123.276 122.820 0.018 0.000 2.597 65 A HA 0.918 5.238 4.320 -0.000 0.000 0.292 65 A C -0.227 177.370 177.584 0.022 0.000 1.057 65 A CA -0.056 51.990 52.037 0.016 0.000 0.674 65 A CB 1.334 20.337 19.000 0.006 0.000 1.278 65 A HN 1.783 nan 8.150 nan 0.000 0.416 66 G N -0.967 107.847 108.800 0.022 0.000 2.537 66 G HA2 0.836 4.796 3.960 -0.000 0.000 0.308 66 G HA3 0.836 4.796 3.960 -0.000 0.000 0.308 66 G C 0.602 175.517 174.900 0.025 0.000 1.237 66 G CA 0.300 45.413 45.100 0.023 0.000 0.968 66 G HN 2.489 nan 8.290 nan 0.000 0.481 67 G N -0.040 108.775 108.800 0.025 0.000 2.523 67 G HA2 0.237 4.197 3.960 -0.000 0.000 0.271 67 G HA3 0.237 4.197 3.960 -0.000 0.000 0.271 67 G C 0.844 175.766 174.900 0.037 0.000 1.146 67 G CA 0.495 45.608 45.100 0.022 0.000 0.961 67 G HN 2.148 nan 8.290 nan 0.000 0.549 68 A N 0.798 123.628 122.820 0.017 0.000 2.906 68 A HA 0.686 5.006 4.320 -0.000 0.000 0.289 68 A C 0.871 178.466 177.584 0.019 0.000 1.675 68 A CA 1.465 53.516 52.037 0.023 0.000 1.372 68 A CB -0.820 18.117 19.000 -0.104 0.000 1.091 68 A HN 2.336 nan 8.150 nan 0.000 0.579 69 A N 2.272 125.181 122.820 0.148 0.000 2.923 69 A HA 0.399 4.719 4.320 -0.000 0.000 0.306 69 A C 0.618 178.339 177.584 0.229 0.000 1.542 69 A CA -0.349 51.758 52.037 0.118 0.000 1.225 69 A CB -0.753 18.293 19.000 0.077 0.000 1.147 69 A HN 0.916 nan 8.150 nan 0.000 0.542 70 H N 1.334 120.414 119.070 0.016 0.000 2.562 70 H HA -0.031 4.525 4.556 -0.000 0.000 0.267 70 H C 1.824 177.124 175.328 -0.046 0.000 0.959 70 H CA 0.392 56.440 56.048 -0.000 0.000 1.204 70 H CB 0.390 30.172 29.762 0.033 0.000 1.430 70 H HN 0.639 nan 8.280 nan 0.000 0.545 71 L N 2.413 123.652 121.223 0.027 0.000 1.971 71 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 71 L C -0.930 175.951 176.870 0.019 0.000 1.072 71 L CA 1.905 56.738 54.840 -0.011 0.000 0.758 71 L CB -0.977 41.053 42.059 -0.049 0.000 0.889 71 L HN 0.079 nan 8.230 nan 0.000 0.433 72 P HA -0.105 nan 4.420 nan 0.000 0.215 72 P C 1.619 178.933 177.300 0.024 0.000 1.157 72 P CA 1.907 65.020 63.100 0.022 0.000 0.868 72 P CB -0.453 31.260 31.700 0.022 0.000 0.788 73 G N -0.941 107.876 108.800 0.029 0.000 2.408 73 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 73 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 73 G C 1.411 176.323 174.900 0.020 0.000 1.150 73 G CA 0.833 45.942 45.100 0.016 0.000 0.776 73 G HN 0.102 nan 8.290 nan 0.000 0.542 74 M N 0.349 119.980 119.600 0.052 0.000 2.236 74 M HA 0.084 4.564 4.480 -0.000 0.000 0.266 74 M C 2.769 179.093 176.300 0.039 0.000 1.070 74 M CA 0.509 55.865 55.300 0.093 0.000 1.137 74 M CB -0.921 31.800 32.600 0.201 0.000 1.378 74 M HN 0.096 nan 8.290 nan 0.000 0.426 75 V N 0.869 120.807 119.914 0.039 0.000 2.332 75 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 75 V C 2.701 178.780 176.094 -0.025 0.000 1.055 75 V CA 1.939 64.246 62.300 0.013 0.000 1.038 75 V CB -1.361 30.486 31.823 0.041 0.000 0.651 75 V HN 0.485 nan 8.190 nan 0.000 0.450 76 A N -0.135 122.676 122.820 -0.014 0.000 1.972 76 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 76 A C 2.342 179.896 177.584 -0.050 0.000 1.169 76 A CA 1.873 53.896 52.037 -0.024 0.000 0.635 76 A CB -0.645 18.349 19.000 -0.011 0.000 0.810 76 A HN 0.601 nan 8.150 nan 0.000 0.446 77 A N -1.400 121.382 122.820 -0.063 0.000 2.121 77 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 77 A C 1.809 179.297 177.584 -0.160 0.000 1.154 77 A CA 1.372 53.355 52.037 -0.090 0.000 0.679 77 A CB -0.077 18.880 19.000 -0.071 0.000 0.795 77 A HN 0.248 nan 8.150 nan 0.000 0.458 78 K N -0.847 119.431 120.400 -0.202 0.000 2.374 78 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 78 K C -0.125 176.377 176.600 -0.163 0.000 1.040 78 K CA 0.383 56.505 56.287 -0.275 0.000 1.085 78 K CB 0.552 32.778 32.500 -0.457 0.000 0.873 78 K HN 0.357 nan 8.250 nan 0.000 0.539 79 T N -1.000 113.490 114.554 -0.106 0.000 2.853 79 T HA 0.330 4.680 4.350 -0.000 0.000 0.311 79 T C -0.805 173.862 174.700 -0.054 0.000 1.307 79 T CA -0.517 61.538 62.100 -0.074 0.000 1.019 79 T CB 1.131 69.964 68.868 -0.059 0.000 1.264 79 T HN -0.001 nan 8.240 nan 0.000 0.497 80 N N 1.406 120.079 118.700 -0.046 0.000 2.214 80 N HA 0.379 5.118 4.740 -0.000 0.000 0.214 80 N C 0.045 175.539 175.510 -0.027 0.000 1.132 80 N CA -0.196 52.834 53.050 -0.034 0.000 0.856 80 N CB 0.182 38.649 38.487 -0.033 0.000 1.020 80 N HN 0.449 nan 8.380 nan 0.000 0.509 81 L N 2.162 123.369 121.223 -0.027 0.000 2.483 81 L HA 0.147 4.487 4.340 -0.000 0.000 0.276 81 L C -1.727 175.139 176.870 -0.007 0.000 1.213 81 L CA -1.328 53.502 54.840 -0.017 0.000 0.843 81 L CB -0.090 41.961 42.059 -0.014 0.000 1.107 81 L HN -0.020 nan 8.230 nan 0.000 0.487 82 P HA 0.063 nan 4.420 nan 0.000 0.268 82 P C -0.837 176.469 177.300 0.011 0.000 1.204 82 P CA -0.048 63.055 63.100 0.006 0.000 0.768 82 P CB 0.926 32.632 31.700 0.010 0.000 0.842 83 V N 5.489 125.410 119.914 0.011 0.000 2.448 83 V HA 0.360 4.480 4.120 -0.000 0.000 0.295 83 V C 0.525 176.627 176.094 0.014 0.000 1.025 83 V CA -0.615 61.695 62.300 0.017 0.000 0.859 83 V CB 1.560 33.392 31.823 0.015 0.000 0.988 83 V HN 0.390 nan 8.190 nan 0.000 0.431 84 I N 3.854 124.433 120.570 0.016 0.000 2.354 84 I HA 0.586 4.756 4.170 -0.000 0.000 0.292 84 I C 0.805 176.928 176.117 0.011 0.000 0.989 84 I CA -0.129 61.177 61.300 0.010 0.000 1.188 84 I CB 1.667 39.671 38.000 0.007 0.000 1.342 84 I HN 0.717 nan 8.210 nan 0.000 0.457 85 G N 5.816 114.621 108.800 0.008 0.000 2.370 85 G HA2 0.543 4.503 3.960 -0.000 0.000 0.317 85 G HA3 0.543 4.503 3.960 -0.000 0.000 0.317 85 G C -0.770 174.133 174.900 0.005 0.000 1.162 85 G CA -0.317 44.789 45.100 0.010 0.000 0.922 85 G HN 0.347 nan 8.290 nan 0.000 0.454 86 V N 5.112 125.029 119.914 0.005 0.000 2.333 86 V HA 0.284 4.404 4.120 -0.000 0.000 0.274 86 V C -2.067 174.029 176.094 0.003 0.000 1.028 86 V CA -1.665 60.634 62.300 -0.001 0.000 0.851 86 V CB 1.749 33.571 31.823 -0.003 0.000 1.000 86 V HN 0.588 nan 8.190 nan 0.000 0.456 87 P HA 0.205 nan 4.420 nan 0.000 0.281 87 P C -0.291 177.007 177.300 -0.004 0.000 1.286 87 P CA -0.058 63.044 63.100 0.004 0.000 0.772 87 P CB 0.803 32.505 31.700 0.003 0.000 0.862 88 V N 4.457 124.373 119.914 0.004 0.000 2.686 88 V HA 0.065 4.185 4.120 -0.000 0.000 0.295 88 V C 0.968 177.061 176.094 -0.002 0.000 1.055 88 V CA -0.206 62.094 62.300 0.001 0.000 1.050 88 V CB 0.732 32.563 31.823 0.013 0.000 0.984 88 V HN 0.531 nan 8.190 nan 0.000 0.482 89 Q N 3.381 123.175 119.800 -0.010 0.000 2.286 89 Q HA 0.182 4.522 4.340 -0.000 0.000 0.265 89 Q C 0.360 176.359 176.000 -0.002 0.000 1.080 89 Q CA -0.358 55.439 55.803 -0.010 0.000 0.906 89 Q CB 0.560 29.285 28.738 -0.021 0.000 1.227 89 Q HN 0.966 nan 8.270 nan 0.000 0.409 90 S N 2.934 118.635 115.700 0.002 0.000 2.614 90 S HA 0.122 4.591 4.470 -0.000 0.000 0.265 90 S C 0.770 175.372 174.600 0.003 0.000 1.303 90 S CA -0.590 57.613 58.200 0.006 0.000 1.000 90 S CB 1.714 64.919 63.200 0.008 0.000 0.935 90 S HN 0.830 nan 8.310 nan 0.000 0.551 91 K N 0.785 121.188 120.400 0.004 0.000 2.001 91 K HA -0.045 4.275 4.320 -0.000 0.000 0.208 91 K C 2.149 178.750 176.600 0.002 0.000 1.048 91 K CA 1.237 57.526 56.287 0.003 0.000 0.932 91 K CB -0.826 31.677 32.500 0.004 0.000 0.715 91 K HN 0.755 nan 8.250 nan 0.000 0.437 92 A N 0.362 123.183 122.820 0.002 0.000 1.898 92 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 92 A C 1.625 179.210 177.584 0.001 0.000 1.183 92 A CA 0.913 52.951 52.037 0.001 0.000 0.622 92 A CB -0.081 18.920 19.000 0.002 0.000 0.824 92 A HN 0.307 nan 8.150 nan 0.000 0.444 93 L N -0.160 121.064 121.223 0.002 0.000 2.693 93 L HA 0.250 4.590 4.340 -0.000 0.000 0.235 93 L C 0.013 176.883 176.870 0.001 0.000 1.127 93 L CA 0.074 54.915 54.840 0.003 0.000 0.914 93 L CB -0.698 41.364 42.059 0.006 0.000 1.193 93 L HN 0.417 nan 8.230 nan 0.000 0.502 94 N N 0.821 119.521 118.700 -0.001 0.000 2.725 94 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 94 N C 1.220 176.727 175.510 -0.005 0.000 1.103 94 N CA 1.004 54.051 53.050 -0.005 0.000 0.707 94 N CB -1.184 37.299 38.487 -0.007 0.000 1.043 94 N HN 0.537 nan 8.380 nan 0.000 0.553 95 G N -0.983 107.817 108.800 -0.000 0.000 2.176 95 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.253 95 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.253 95 G C 0.851 175.754 174.900 0.004 0.000 0.979 95 G CA 0.575 45.676 45.100 0.001 0.000 0.641 95 G HN 0.428 nan 8.290 nan 0.000 0.530 96 L N 1.731 122.957 121.223 0.005 0.000 2.046 96 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 96 L C 2.575 179.454 176.870 0.015 0.000 1.077 96 L CA 3.214 58.059 54.840 0.007 0.000 0.747 96 L CB -0.480 41.582 42.059 0.006 0.000 0.896 96 L HN 0.425 nan 8.230 nan 0.000 0.432 97 D N -1.576 118.835 120.400 0.018 0.000 2.117 97 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 97 D C 1.915 178.239 176.300 0.039 0.000 0.987 97 D CA 1.608 55.626 54.000 0.029 0.000 0.829 97 D CB -0.855 39.962 40.800 0.028 0.000 0.961 97 D HN 0.353 nan 8.370 nan 0.000 0.460 98 S N 0.352 116.071 115.700 0.031 0.000 2.359 98 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 98 S C 1.798 176.419 174.600 0.034 0.000 1.035 98 S CA 0.961 59.182 58.200 0.035 0.000 1.018 98 S CB -0.524 62.689 63.200 0.022 0.000 0.876 98 S HN 0.255 nan 8.310 nan 0.000 0.448 99 L N 2.010 123.246 121.223 0.022 0.000 1.994 99 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 99 L C 2.021 178.904 176.870 0.022 0.000 1.071 99 L CA 1.671 56.521 54.840 0.017 0.000 0.745 99 L CB -0.797 41.267 42.059 0.008 0.000 0.892 99 L HN 0.286 nan 8.230 nan 0.000 0.431 100 L N -1.213 120.025 121.223 0.025 0.000 2.083 100 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 100 L C 2.439 179.329 176.870 0.034 0.000 1.083 100 L CA 1.266 56.121 54.840 0.025 0.000 0.752 100 L CB -0.721 41.352 42.059 0.024 0.000 0.899 100 L HN 0.242 nan 8.230 nan 0.000 0.433 101 S N -0.190 115.543 115.700 0.055 0.000 2.419 101 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 101 S C 1.847 176.485 174.600 0.064 0.000 1.016 101 S CA 1.099 59.350 58.200 0.084 0.000 0.974 101 S CB -0.035 63.255 63.200 0.150 0.000 0.786 101 S HN 0.315 nan 8.310 nan 0.000 0.492 102 I N -0.817 119.781 120.570 0.047 0.000 2.947 102 I HA 0.070 4.240 4.170 -0.000 0.000 0.263 102 I C 2.114 178.242 176.117 0.018 0.000 1.130 102 I CA 0.338 61.659 61.300 0.034 0.000 1.448 102 I CB -0.212 37.806 38.000 0.031 0.000 1.222 102 I HN 0.087 nan 8.210 nan 0.000 0.453 103 V N 0.876 120.799 119.914 0.015 0.000 2.667 103 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 103 V C 1.663 177.760 176.094 0.006 0.000 1.065 103 V CA 1.497 63.802 62.300 0.009 0.000 1.083 103 V CB -0.309 31.518 31.823 0.007 0.000 0.692 103 V HN 0.398 nan 8.190 nan 0.000 0.468 104 Q N 0.088 119.893 119.800 0.007 0.000 2.247 104 Q HA 0.196 4.536 4.340 -0.000 0.000 0.234 104 Q C 0.241 176.240 176.000 -0.002 0.000 0.899 104 Q CA -0.035 55.770 55.803 0.003 0.000 0.951 104 Q CB -0.032 28.709 28.738 0.005 0.000 1.057 104 Q HN 0.470 nan 8.270 nan 0.000 0.444 105 M N 2.327 121.925 119.600 -0.003 0.000 2.252 105 M HA 0.122 4.602 4.480 -0.000 0.000 0.333 105 M C -1.682 174.614 176.300 -0.007 0.000 1.111 105 M CA -1.254 54.041 55.300 -0.008 0.000 1.140 105 M CB -0.517 32.079 32.600 -0.006 0.000 1.538 105 M HN 0.005 nan 8.290 nan 0.000 0.448 106 P HA 0.260 nan 4.420 nan 0.000 0.278 106 P C -0.077 177.218 177.300 -0.007 0.000 1.258 106 P CA -0.461 62.635 63.100 -0.008 0.000 0.811 106 P CB 0.247 31.942 31.700 -0.009 0.000 1.063 107 G N -0.514 108.283 108.800 -0.005 0.000 2.138 107 G HA2 0.259 4.219 3.960 -0.000 0.000 0.244 107 G HA3 0.259 4.219 3.960 -0.000 0.000 0.244 107 G C 1.005 175.901 174.900 -0.007 0.000 1.166 107 G CA 0.446 45.542 45.100 -0.005 0.000 0.902 107 G HN 0.943 nan 8.290 nan 0.000 0.460 108 G N 0.226 109.021 108.800 -0.008 0.000 2.307 108 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.210 108 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.210 108 G C 0.224 175.117 174.900 -0.013 0.000 1.005 108 G CA 0.214 45.308 45.100 -0.010 0.000 0.634 108 G HN 1.633 nan 8.290 nan 0.000 0.496 109 V N 3.426 123.333 119.914 -0.012 0.000 2.383 109 V HA 0.398 4.518 4.120 -0.000 0.000 0.261 109 V C -2.035 174.053 176.094 -0.010 0.000 0.987 109 V CA -1.057 61.234 62.300 -0.015 0.000 0.853 109 V CB 1.435 33.248 31.823 -0.018 0.000 1.095 109 V HN 0.316 nan 8.190 nan 0.000 0.461 110 P HA 0.268 nan 4.420 nan 0.000 0.271 110 P C -0.653 176.646 177.300 -0.003 0.000 1.216 110 P CA 0.114 63.211 63.100 -0.004 0.000 0.776 110 P CB 2.091 33.789 31.700 -0.003 0.000 0.881 111 V N 2.359 122.273 119.914 0.000 0.000 2.531 111 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 111 V C 0.333 176.429 176.094 0.004 0.000 1.034 111 V CA -0.952 61.350 62.300 0.003 0.000 0.865 111 V CB 1.721 33.548 31.823 0.006 0.000 0.995 111 V HN 0.707 nan 8.190 nan 0.000 0.424 112 A N 3.743 126.565 122.820 0.005 0.000 2.410 112 A HA 0.577 4.897 4.320 -0.000 0.000 0.292 112 A C 0.467 178.053 177.584 0.003 0.000 1.232 112 A CA -0.018 52.022 52.037 0.004 0.000 0.893 112 A CB -0.326 18.677 19.000 0.005 0.000 1.131 112 A HN 0.767 nan 8.150 nan 0.000 0.530 113 T N 2.568 117.123 114.554 0.001 0.000 2.829 113 T HA 0.536 4.886 4.350 -0.000 0.000 0.282 113 T C 0.535 175.232 174.700 -0.004 0.000 0.990 113 T CA -0.272 61.828 62.100 0.000 0.000 1.028 113 T CB 1.200 70.069 68.868 0.002 0.000 0.951 113 T HN 0.899 nan 8.240 nan 0.000 0.460 114 V N 0.003 119.912 119.914 -0.008 0.000 3.229 114 V HA 0.985 5.105 4.120 -0.000 0.000 0.310 114 V C 0.444 176.527 176.094 -0.019 0.000 1.206 114 V CA -1.685 60.606 62.300 -0.015 0.000 1.051 114 V CB 0.735 32.546 31.823 -0.019 0.000 1.183 114 V HN 1.014 nan 8.190 nan 0.000 0.466 115 A N 0.376 123.179 122.820 -0.028 0.000 2.466 115 A HA 0.491 4.811 4.320 -0.000 0.000 0.238 115 A C 0.246 177.807 177.584 -0.037 0.000 1.074 115 A CA -0.316 51.701 52.037 -0.033 0.000 0.774 115 A CB -0.542 18.433 19.000 -0.043 0.000 1.015 115 A HN 0.794 nan 8.150 nan 0.000 0.498 116 I N 1.899 122.449 120.570 -0.034 0.000 2.752 116 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 116 I C 1.379 177.461 176.117 -0.057 0.000 1.197 116 I CA 1.704 62.983 61.300 -0.036 0.000 1.432 116 I CB -0.586 37.397 38.000 -0.028 0.000 1.359 116 I HN 1.184 nan 8.210 nan 0.000 0.571 117 G N 5.664 114.427 108.800 -0.061 0.000 2.542 117 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.235 117 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.235 117 G C 0.484 175.295 174.900 -0.148 0.000 1.286 117 G CA 0.137 45.181 45.100 -0.092 0.000 0.904 117 G HN 0.639 nan 8.290 nan 0.000 0.577 118 K N 0.455 120.706 120.400 -0.249 0.000 2.148 118 K HA 0.205 4.525 4.320 -0.000 0.000 0.204 118 K C 3.026 179.388 176.600 -0.395 0.000 1.050 118 K CA 1.656 57.654 56.287 -0.482 0.000 0.942 118 K CB -0.284 31.694 32.500 -0.870 0.000 0.724 118 K HN 0.699 nan 8.250 nan 0.000 0.446 119 A N 1.330 123.997 122.820 -0.255 0.000 1.902 119 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 119 A C 2.423 179.940 177.584 -0.111 0.000 1.181 119 A CA 1.858 53.797 52.037 -0.164 0.000 0.623 119 A CB -1.238 17.692 19.000 -0.118 0.000 0.818 119 A HN 0.405 nan 8.150 nan 0.000 0.443 120 G N -0.754 107.988 108.800 -0.098 0.000 2.446 120 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 120 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 120 G C 1.970 176.837 174.900 -0.055 0.000 1.168 120 G CA 1.627 46.688 45.100 -0.064 0.000 0.771 120 G HN 0.573 nan 8.290 nan 0.000 0.551 121 S N -0.216 115.444 115.700 -0.067 0.000 2.356 121 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 121 S C 2.537 177.132 174.600 -0.009 0.000 1.032 121 S CA 2.260 60.443 58.200 -0.028 0.000 1.005 121 S CB -0.757 62.441 63.200 -0.003 0.000 0.867 121 S HN 0.390 nan 8.310 nan 0.000 0.449 122 T N 2.390 116.938 114.554 -0.011 0.000 2.624 122 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 122 T C 1.620 176.309 174.700 -0.019 0.000 1.041 122 T CA 1.983 64.087 62.100 0.006 0.000 1.159 122 T CB -0.809 68.056 68.868 -0.005 0.000 0.863 122 T HN 0.602 nan 8.240 nan 0.000 0.434 123 N N 0.626 119.307 118.700 -0.032 0.000 2.289 123 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 123 N C 2.119 177.613 175.510 -0.026 0.000 1.016 123 N CA 0.624 53.656 53.050 -0.030 0.000 0.872 123 N CB -0.138 38.329 38.487 -0.033 0.000 0.973 123 N HN 0.373 nan 8.380 nan 0.000 0.433 124 A N 0.950 123.755 122.820 -0.025 0.000 1.898 124 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 124 A C 2.334 179.901 177.584 -0.027 0.000 1.181 124 A CA 1.692 53.717 52.037 -0.021 0.000 0.620 124 A CB -1.132 17.858 19.000 -0.016 0.000 0.819 124 A HN 0.373 nan 8.150 nan 0.000 0.442 125 G N 0.054 108.830 108.800 -0.038 0.000 2.459 125 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 125 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 125 G C 1.566 176.441 174.900 -0.041 0.000 1.183 125 G CA 1.132 46.199 45.100 -0.055 0.000 0.776 125 G HN 0.428 nan 8.290 nan 0.000 0.552 126 L N -0.370 120.832 121.223 -0.034 0.000 2.046 126 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 126 L C 2.719 179.572 176.870 -0.029 0.000 1.077 126 L CA 0.566 55.386 54.840 -0.033 0.000 0.747 126 L CB -0.433 41.607 42.059 -0.032 0.000 0.896 126 L HN 0.231 nan 8.230 nan 0.000 0.432 127 L N 0.178 121.388 121.223 -0.023 0.000 2.046 127 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 127 L C 2.644 179.511 176.870 -0.005 0.000 1.077 127 L CA 1.975 56.807 54.840 -0.014 0.000 0.747 127 L CB -0.774 41.279 42.059 -0.010 0.000 0.896 127 L HN 0.144 nan 8.230 nan 0.000 0.432 128 A N -0.359 122.456 122.820 -0.008 0.000 1.908 128 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 128 A C 2.473 180.058 177.584 0.001 0.000 1.181 128 A CA 2.084 54.121 52.037 -0.001 0.000 0.627 128 A CB -1.250 17.746 19.000 -0.007 0.000 0.818 128 A HN 0.589 nan 8.150 nan 0.000 0.445 129 A N -0.801 122.012 122.820 -0.011 0.000 1.877 129 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 129 A C 2.127 179.711 177.584 0.001 0.000 1.186 129 A CA 1.768 53.798 52.037 -0.011 0.000 0.620 129 A CB -0.635 18.351 19.000 -0.025 0.000 0.822 129 A HN 0.663 nan 8.150 nan 0.000 0.443 130 Q N -0.601 119.192 119.800 -0.011 0.000 2.124 130 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 130 Q C 2.030 178.060 176.000 0.050 0.000 0.977 130 Q CA 1.507 57.305 55.803 -0.008 0.000 0.850 130 Q CB -0.341 28.382 28.738 -0.025 0.000 0.901 130 Q HN 0.754 nan 8.270 nan 0.000 0.429 131 I N 0.504 121.102 120.570 0.047 0.000 2.142 131 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 131 I C 2.151 178.333 176.117 0.108 0.000 1.078 131 I CA 1.181 62.522 61.300 0.068 0.000 1.343 131 I CB -0.270 37.756 38.000 0.044 0.000 1.046 131 I HN 0.213 nan 8.210 nan 0.000 0.405 132 L N 0.324 121.604 121.223 0.094 0.000 2.046 132 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 132 L C 2.625 179.646 176.870 0.252 0.000 1.077 132 L CA 1.561 56.488 54.840 0.145 0.000 0.747 132 L CB -1.242 40.828 42.059 0.018 0.000 0.896 132 L HN 0.352 nan 8.230 nan 0.000 0.432 133 G N -0.318 108.590 108.800 0.180 0.000 2.498 133 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 133 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 133 G C 1.696 176.761 174.900 0.275 0.000 1.119 133 G CA 0.925 46.162 45.100 0.227 0.000 0.766 133 G HN 0.527 nan 8.290 nan 0.000 0.552 134 S N -1.206 114.638 115.700 0.240 0.000 2.547 134 S HA 0.104 4.574 4.470 -0.000 0.000 0.235 134 S C 1.669 176.412 174.600 0.239 0.000 0.980 134 S CA 0.866 59.193 58.200 0.211 0.000 0.941 134 S CB -0.199 63.100 63.200 0.165 0.000 0.763 134 S HN 0.372 nan 8.310 nan 0.000 0.532 135 F N 1.177 121.193 119.950 0.109 0.000 2.496 135 F HA 0.364 4.891 4.527 -0.000 0.000 0.274 135 F C 0.761 176.564 175.800 0.005 0.000 0.924 135 F CA -0.378 57.649 58.000 0.046 0.000 1.147 135 F CB 0.348 39.374 39.000 0.043 0.000 0.969 135 F HN 0.166 nan 8.300 nan 0.000 0.749 136 H N 2.691 121.857 119.070 0.160 0.000 3.109 136 H HA 0.066 4.622 4.556 -0.000 0.000 0.266 136 H C 0.235 175.583 175.328 0.033 0.000 1.334 136 H CA 0.047 56.136 56.048 0.068 0.000 1.456 136 H CB 0.483 30.331 29.762 0.143 0.000 1.587 136 H HN 0.311 nan 8.280 nan 0.000 0.500 137 D N 2.492 122.896 120.400 0.007 0.000 2.158 137 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 137 D C 1.757 178.112 176.300 0.091 0.000 0.995 137 D CA 1.666 55.678 54.000 0.021 0.000 0.846 137 D CB -0.130 40.630 40.800 -0.067 0.000 0.941 137 D HN 0.755 nan 8.370 nan 0.000 0.456 138 D N 0.433 120.890 120.400 0.094 0.000 2.133 138 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 138 D C 2.024 178.388 176.300 0.107 0.000 0.997 138 D CA 1.060 55.118 54.000 0.096 0.000 0.840 138 D CB -0.514 40.348 40.800 0.104 0.000 0.947 138 D HN 0.265 nan 8.370 nan 0.000 0.452 139 I N -0.695 119.957 120.570 0.137 0.000 2.333 139 I HA -0.140 4.030 4.170 -0.000 0.000 0.246 139 I C 2.469 178.642 176.117 0.093 0.000 1.106 139 I CA 1.065 62.421 61.300 0.094 0.000 1.411 139 I CB -0.482 37.564 38.000 0.076 0.000 1.082 139 I HN 0.145 nan 8.210 nan 0.000 0.420 140 H N 1.285 120.387 119.070 0.054 0.000 2.319 140 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 140 H C 1.810 177.151 175.328 0.023 0.000 1.092 140 H CA 2.192 58.261 56.048 0.036 0.000 1.302 140 H CB 0.135 29.916 29.762 0.031 0.000 1.373 140 H HN 0.206 nan 8.280 nan 0.000 0.497 141 D N -0.041 120.488 120.400 0.214 0.000 2.117 141 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 141 D C 2.216 178.558 176.300 0.069 0.000 0.987 141 D CA 1.293 55.374 54.000 0.136 0.000 0.829 141 D CB -0.604 40.249 40.800 0.087 0.000 0.961 141 D HN 0.558 nan 8.370 nan 0.000 0.460 142 A N 0.438 123.288 122.820 0.050 0.000 1.930 142 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 142 A C 2.365 179.949 177.584 -0.000 0.000 1.175 142 A CA 0.809 52.861 52.037 0.024 0.000 0.627 142 A CB -0.727 18.287 19.000 0.024 0.000 0.815 142 A HN 0.207 nan 8.150 nan 0.000 0.443 143 L N -0.634 120.572 121.223 -0.028 0.000 2.046 143 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 143 L C 2.687 179.522 176.870 -0.059 0.000 1.077 143 L CA 1.307 56.106 54.840 -0.069 0.000 0.747 143 L CB -0.488 41.480 42.059 -0.151 0.000 0.896 143 L HN 0.350 nan 8.230 nan 0.000 0.432 144 E N 0.152 120.328 120.200 -0.039 0.000 2.077 144 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 144 E C 2.357 178.962 176.600 0.009 0.000 0.989 144 E CA 1.146 57.546 56.400 0.000 0.000 0.800 144 E CB -0.190 29.549 29.700 0.065 0.000 0.746 144 E HN 0.486 nan 8.360 nan 0.000 0.452 145 L N 0.278 121.509 121.223 0.014 0.000 2.093 145 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 145 L C 2.806 179.678 176.870 0.004 0.000 1.085 145 L CA 0.845 55.693 54.840 0.012 0.000 0.755 145 L CB -0.312 41.757 42.059 0.016 0.000 0.904 145 L HN 0.060 nan 8.230 nan 0.000 0.435 146 R N 0.403 120.902 120.500 -0.001 0.000 2.083 146 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 146 R C 2.493 178.789 176.300 -0.007 0.000 1.137 146 R CA 1.833 57.930 56.100 -0.005 0.000 0.951 146 R CB -0.153 30.141 30.300 -0.011 0.000 0.851 146 R HN 0.222 nan 8.270 nan 0.000 0.434 147 R N 0.519 121.013 120.500 -0.011 0.000 2.090 147 R HA -0.142 4.197 4.340 -0.000 0.000 0.228 147 R C 2.184 178.481 176.300 -0.004 0.000 1.110 147 R CA 1.810 57.904 56.100 -0.011 0.000 0.973 147 R CB -0.228 30.062 30.300 -0.018 0.000 0.869 147 R HN 0.348 nan 8.270 nan 0.000 0.440 148 E N 0.127 120.327 120.200 -0.000 0.000 2.110 148 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 148 E C 1.678 178.280 176.600 0.002 0.000 0.988 148 E CA 1.240 57.642 56.400 0.003 0.000 0.804 148 E CB -0.106 29.599 29.700 0.008 0.000 0.745 148 E HN 0.471 nan 8.360 nan 0.000 0.458 149 A N 1.160 123.981 122.820 0.002 0.000 1.898 149 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 149 A C 2.177 179.761 177.584 0.000 0.000 1.181 149 A CA 1.176 53.214 52.037 0.002 0.000 0.620 149 A CB -0.536 18.465 19.000 0.003 0.000 0.819 149 A HN 0.330 nan 8.150 nan 0.000 0.442 150 I N -0.514 120.055 120.570 -0.001 0.000 2.179 150 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 150 I C 2.635 178.750 176.117 -0.002 0.000 1.088 150 I CA 1.575 62.873 61.300 -0.002 0.000 1.357 150 I CB -0.281 37.716 38.000 -0.005 0.000 1.051 150 I HN 0.404 nan 8.210 nan 0.000 0.409 151 E N 1.668 121.867 120.200 -0.002 0.000 2.070 151 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 151 E C 2.127 178.727 176.600 -0.001 0.000 1.004 151 E CA 1.674 58.073 56.400 -0.002 0.000 0.805 151 E CB -0.095 29.605 29.700 -0.000 0.000 0.744 151 E HN 0.388 nan 8.360 nan 0.000 0.451 152 K N 0.294 120.694 120.400 0.000 0.000 2.026 152 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 152 K C 2.002 178.602 176.600 0.000 0.000 1.048 152 K CA 1.695 57.983 56.287 0.001 0.000 0.929 152 K CB -0.242 32.259 32.500 0.002 0.000 0.713 152 K HN -0.003 nan 8.250 nan 0.000 0.439 153 D N 0.009 120.409 120.400 0.000 0.000 2.116 153 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 153 D C 1.767 178.066 176.300 -0.001 0.000 0.998 153 D CA 1.398 55.398 54.000 -0.000 0.000 0.836 153 D CB 0.064 40.864 40.800 -0.000 0.000 0.951 153 D HN 0.032 nan 8.370 nan 0.000 0.449 154 V N 0.160 120.073 119.914 -0.002 0.000 2.283 154 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 154 V C 2.645 178.737 176.094 -0.002 0.000 1.039 154 V CA 1.856 64.154 62.300 -0.002 0.000 1.016 154 V CB -0.596 31.225 31.823 -0.004 0.000 0.650 154 V HN 0.207 nan 8.190 nan 0.000 0.449 155 R N 0.215 120.714 120.500 -0.001 0.000 2.120 155 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 155 R C 1.800 178.100 176.300 -0.001 0.000 1.123 155 R CA 1.735 57.834 56.100 -0.001 0.000 0.975 155 R CB -0.020 30.280 30.300 -0.000 0.000 0.866 155 R HN 0.619 nan 8.270 nan 0.000 0.446 156 E N -0.453 119.747 120.200 -0.000 0.000 2.476 156 E HA 0.116 4.466 4.350 -0.000 0.000 0.196 156 E C 0.389 176.988 176.600 -0.000 0.000 1.029 156 E CA -0.094 56.306 56.400 -0.000 0.000 0.896 156 E CB 0.843 30.543 29.700 0.000 0.000 1.012 156 E HN 0.363 nan 8.360 nan 0.000 0.475 157 G N 1.352 110.152 108.800 -0.001 0.000 2.720 157 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.237 157 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.237 157 G C 0.151 175.050 174.900 -0.001 0.000 1.239 157 G CA -0.384 44.715 45.100 -0.001 0.000 0.847 157 G HN 0.032 nan 8.290 nan 0.000 0.593 158 S N 0.340 116.040 115.700 -0.001 0.000 2.572 158 S HA 0.137 4.607 4.470 -0.000 0.000 0.279 158 S C 0.440 175.039 174.600 -0.001 0.000 1.341 158 S CA -0.289 57.911 58.200 -0.001 0.000 1.043 158 S CB 0.863 64.063 63.200 -0.000 0.000 0.887 158 S HN 0.638 nan 8.310 nan 0.000 0.516 159 E N 1.068 121.268 120.200 -0.001 0.000 2.415 159 E HA 0.096 4.446 4.350 -0.000 0.000 0.262 159 E C -0.395 176.205 176.600 -0.001 0.000 1.038 159 E CA -0.063 56.336 56.400 -0.001 0.000 0.921 159 E CB 0.258 29.958 29.700 -0.001 0.000 0.950 159 E HN 0.395 nan 8.360 nan 0.000 0.438 160 L N 2.292 123.514 121.223 -0.002 0.000 2.456 160 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 160 L C -0.017 176.852 176.870 -0.002 0.000 1.189 160 L CA -0.219 54.619 54.840 -0.002 0.000 0.846 160 L CB 0.224 42.282 42.059 -0.002 0.000 1.111 160 L HN 0.293 nan 8.230 nan 0.000 0.475 161 V N 0.000 119.913 119.914 -0.002 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 161 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556