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 3ias_1_O DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DARXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA A 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.584 176.600 -0.026 0.000 1.382 15 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 15 E CB 0.000 29.624 29.700 -0.127 0.000 0.812 16 R N 1.692 122.169 120.500 -0.039 0.000 2.105 16 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 16 R C 1.151 177.691 176.300 0.399 0.000 1.135 16 R CA 1.684 57.873 56.100 0.149 0.000 0.967 16 R CB 0.138 30.516 30.300 0.130 0.000 0.861 16 R HN 0.018 nan 8.270 nan 0.000 0.442 17 E N -0.629 119.687 120.200 0.193 0.000 2.474 17 E HA 0.167 4.517 4.350 -0.000 0.000 0.195 17 E C 0.216 176.891 176.600 0.126 0.000 1.039 17 E CA 0.106 56.598 56.400 0.153 0.000 0.881 17 E CB 0.452 30.209 29.700 0.095 0.000 0.970 17 E HN 0.422 nan 8.360 nan 0.000 0.486 18 G N 0.191 109.074 108.800 0.138 0.000 2.684 18 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.255 18 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.255 18 G C 1.050 176.012 174.900 0.103 0.000 1.219 18 G CA -0.490 44.671 45.100 0.102 0.000 0.901 18 G HN 0.190 nan 8.290 nan 0.000 0.548 19 I N -0.441 120.171 120.570 0.070 0.000 2.202 19 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 19 I C 2.691 178.848 176.117 0.067 0.000 1.091 19 I CA 0.567 61.898 61.300 0.052 0.000 1.368 19 I CB -0.112 37.907 38.000 0.033 0.000 1.058 19 I HN 0.337 nan 8.210 nan 0.000 0.410 20 L N 0.455 121.729 121.223 0.084 0.000 2.013 20 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 20 L C 2.262 179.232 176.870 0.168 0.000 1.073 20 L CA 2.072 56.971 54.840 0.097 0.000 0.753 20 L CB -0.998 41.112 42.059 0.085 0.000 0.890 20 L HN 0.146 nan 8.230 nan 0.000 0.432 21 F N -0.260 119.695 119.950 0.008 0.000 2.113 21 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 21 F C 2.439 178.250 175.800 0.017 0.000 1.103 21 F CA 1.860 59.867 58.000 0.012 0.000 1.248 21 F CB -0.987 38.021 39.000 0.014 0.000 0.999 21 F HN 0.069 nan 8.300 nan 0.000 0.475 22 T N -0.326 114.215 114.554 -0.021 0.000 2.607 22 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 22 T C 1.856 176.493 174.700 -0.104 0.000 1.049 22 T CA 2.555 64.585 62.100 -0.117 0.000 1.162 22 T CB -0.783 68.072 68.868 -0.022 0.000 0.863 22 T HN 0.274 nan 8.240 nan 0.000 0.424 23 T N 2.007 116.537 114.554 -0.040 0.000 2.881 23 T HA -0.018 4.332 4.350 -0.000 0.000 0.270 23 T C 1.849 176.521 174.700 -0.047 0.000 1.068 23 T CA 0.612 62.689 62.100 -0.039 0.000 1.131 23 T CB -0.363 68.492 68.868 -0.022 0.000 0.871 23 T HN 0.045 nan 8.240 nan 0.000 0.479 24 L N 1.543 122.740 121.223 -0.044 0.000 1.973 24 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 24 L C 2.738 179.558 176.870 -0.083 0.000 1.073 24 L CA 1.870 56.689 54.840 -0.035 0.000 0.746 24 L CB -0.711 41.365 42.059 0.028 0.000 0.891 24 L HN 0.438 nan 8.230 nan 0.000 0.433 25 E N -0.766 119.308 120.200 -0.210 0.000 2.333 25 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 25 E C 1.825 178.369 176.600 -0.093 0.000 1.007 25 E CA 1.138 57.411 56.400 -0.212 0.000 0.845 25 E CB -0.261 29.177 29.700 -0.438 0.000 0.766 25 E HN 0.442 nan 8.360 nan 0.000 0.507 26 K N -0.224 120.134 120.400 -0.071 0.000 2.305 26 K HA 0.004 4.324 4.320 -0.000 0.000 0.199 26 K C 1.668 178.295 176.600 0.044 0.000 1.047 26 K CA 0.281 56.565 56.287 -0.005 0.000 0.976 26 K CB 0.176 32.667 32.500 -0.015 0.000 0.765 26 K HN 0.110 nan 8.250 nan 0.000 0.474 27 L N 0.142 121.369 121.223 0.007 0.000 2.127 27 L HA -0.065 4.275 4.340 -0.000 0.000 0.203 27 L C 2.086 179.013 176.870 0.094 0.000 1.080 27 L CA 1.081 55.934 54.840 0.021 0.000 0.768 27 L CB -0.483 41.556 42.059 -0.034 0.000 0.924 27 L HN -0.137 nan 8.230 nan 0.000 0.444 28 V N -0.048 119.900 119.914 0.056 0.000 2.233 28 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 28 V C 2.717 178.872 176.094 0.101 0.000 1.050 28 V CA 1.847 64.187 62.300 0.068 0.000 1.010 28 V CB -1.159 30.684 31.823 0.033 0.000 0.637 28 V HN 0.484 nan 8.190 nan 0.000 0.444 29 A N -0.035 122.840 122.820 0.092 0.000 1.851 29 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 29 A C 2.165 179.813 177.584 0.107 0.000 1.195 29 A CA 2.111 54.205 52.037 0.095 0.000 0.622 29 A CB -1.130 17.913 19.000 0.072 0.000 0.831 29 A HN 0.772 nan 8.150 nan 0.000 0.444 30 W N 1.197 122.474 121.300 -0.039 0.000 2.321 30 W HA -0.199 4.461 4.660 -0.000 0.000 0.285 30 W C 1.799 178.294 176.519 -0.040 0.000 1.213 30 W CA 1.946 59.263 57.345 -0.048 0.000 1.205 30 W CB -0.837 28.599 29.460 -0.041 0.000 1.134 30 W HN 0.316 nan 8.180 nan 0.000 0.549 31 G N 1.574 110.527 108.800 0.254 0.000 2.556 31 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 31 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 31 G C 1.521 176.447 174.900 0.042 0.000 1.258 31 G CA 1.449 46.651 45.100 0.169 0.000 0.811 31 G HN 0.392 nan 8.290 nan 0.000 0.557 32 R N 0.768 121.297 120.500 0.048 0.000 2.357 32 R HA 0.115 4.455 4.340 -0.000 0.000 0.202 32 R C 2.079 178.336 176.300 -0.071 0.000 1.047 32 R CA 1.080 57.203 56.100 0.038 0.000 1.034 32 R CB -0.439 29.946 30.300 0.142 0.000 0.875 32 R HN 0.302 nan 8.270 nan 0.000 0.473 33 S N 0.939 116.546 115.700 -0.156 0.000 2.507 33 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 33 S C 0.737 175.164 174.600 -0.287 0.000 0.988 33 S CA 1.244 59.261 58.200 -0.305 0.000 0.944 33 S CB -0.034 62.921 63.200 -0.409 0.000 0.762 33 S HN 0.555 nan 8.310 nan 0.000 0.526 34 N N -0.255 118.330 118.700 -0.193 0.000 2.297 34 N HA 0.124 4.864 4.740 -0.000 0.000 0.208 34 N C 0.923 176.401 175.510 -0.053 0.000 1.176 34 N CA 0.597 53.564 53.050 -0.138 0.000 0.882 34 N CB 0.485 38.890 38.487 -0.137 0.000 1.134 34 N HN 0.324 nan 8.380 nan 0.000 0.489 35 S N 0.888 116.570 115.700 -0.029 0.000 2.840 35 S HA 0.181 4.651 4.470 -0.000 0.000 0.235 35 S C 0.165 174.808 174.600 0.071 0.000 0.968 35 S CA -0.355 57.844 58.200 -0.001 0.000 1.026 35 S CB -0.986 62.210 63.200 -0.007 0.000 0.788 35 S HN 0.142 nan 8.310 nan 0.000 0.487 36 L N 2.192 123.457 121.223 0.071 0.000 2.418 36 L HA 0.225 4.565 4.340 -0.000 0.000 0.274 36 L C 0.119 177.176 176.870 0.311 0.000 1.135 36 L CA -0.202 54.715 54.840 0.128 0.000 0.870 36 L CB 0.301 42.353 42.059 -0.012 0.000 1.154 36 L HN 0.588 nan 8.230 nan 0.000 0.462 37 W N 7.275 128.597 121.300 0.036 0.000 2.313 37 W HA 0.295 4.955 4.660 -0.000 0.000 0.315 37 W C -2.214 174.328 176.519 0.039 0.000 0.917 37 W CA -2.210 55.153 57.345 0.030 0.000 1.626 37 W CB 1.509 30.987 29.460 0.031 0.000 1.574 37 W HN 0.324 nan 8.180 nan 0.000 0.395 38 P HA -0.094 nan 4.420 nan 0.000 0.256 38 P C -0.310 176.812 177.300 -0.295 0.000 1.189 38 P CA 0.793 63.793 63.100 -0.167 0.000 0.808 38 P CB 0.446 32.046 31.700 -0.166 0.000 0.793 39 A N 3.341 126.072 122.820 -0.148 0.000 2.838 39 A HA 0.335 4.655 4.320 -0.000 0.000 0.337 39 A C 0.681 178.254 177.584 -0.019 0.000 1.383 39 A CA -0.397 51.566 52.037 -0.122 0.000 0.985 39 A CB -0.396 18.569 19.000 -0.058 0.000 1.157 39 A HN 0.406 nan 8.150 nan 0.000 0.497 40 T N 0.313 114.847 114.554 -0.033 0.000 2.939 40 T HA 0.197 4.546 4.350 -0.000 0.000 0.319 40 T C -0.388 174.399 174.700 0.145 0.000 1.082 40 T CA 0.749 62.870 62.100 0.034 0.000 1.133 40 T CB -0.123 68.736 68.868 -0.016 0.000 1.019 40 T HN 0.752 nan 8.240 nan 0.000 0.548 41 F N 4.482 124.421 119.950 -0.019 0.000 2.646 41 F HA 0.547 5.074 4.527 -0.000 0.000 0.336 41 F C 0.329 176.123 175.800 -0.010 0.000 1.437 41 F CA -0.892 57.103 58.000 -0.009 0.000 1.142 41 F CB 0.179 39.185 39.000 0.009 0.000 1.530 41 F HN 0.781 nan 8.300 nan 0.000 0.591 42 G N 2.252 110.922 108.800 -0.216 0.000 2.503 42 G HA2 0.427 4.387 3.960 -0.000 0.000 0.257 42 G HA3 0.427 4.387 3.960 -0.000 0.000 0.257 42 G C 0.079 174.770 174.900 -0.349 0.000 1.214 42 G CA -0.357 44.611 45.100 -0.222 0.000 0.839 42 G HN 0.553 nan 8.290 nan 0.000 0.559 43 L N 0.736 121.812 121.223 -0.245 0.000 3.569 43 L HA 0.407 4.747 4.340 -0.000 0.000 0.178 43 L C 2.174 178.955 176.870 -0.147 0.000 1.286 43 L CA 0.375 55.077 54.840 -0.231 0.000 0.952 43 L CB -0.579 41.353 42.059 -0.210 0.000 1.540 43 L HN 0.604 nan 8.230 nan 0.000 0.661 44 A N -0.318 122.436 122.820 -0.111 0.000 3.909 44 A HA 0.013 4.333 4.320 -0.000 0.000 0.180 44 A C 2.004 179.553 177.584 -0.058 0.000 1.812 44 A CA 0.683 52.668 52.037 -0.087 0.000 1.557 44 A CB -1.043 17.904 19.000 -0.089 0.000 1.216 44 A HN 0.570 nan 8.150 nan 0.000 0.386 45 C N -0.891 118.389 119.300 -0.034 0.000 2.435 45 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 45 C C 2.715 177.698 174.990 -0.013 0.000 1.321 45 C CA 0.286 59.295 59.018 -0.015 0.000 1.752 45 C CB -2.064 25.681 27.740 0.009 0.000 1.959 45 C HN 0.654 nan 8.230 nan 0.000 0.500 46 C N 1.737 121.031 119.300 -0.010 0.000 2.410 46 C HA -0.019 4.441 4.460 -0.000 0.000 0.281 46 C C 3.227 178.204 174.990 -0.022 0.000 1.318 46 C CA 1.255 60.269 59.018 -0.007 0.000 1.776 46 C CB -1.589 26.152 27.740 0.002 0.000 1.942 46 C HN 0.725 nan 8.230 nan 0.000 0.508 47 A N 0.159 122.954 122.820 -0.042 0.000 2.019 47 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 47 A C 1.859 179.420 177.584 -0.038 0.000 1.164 47 A CA 1.490 53.495 52.037 -0.053 0.000 0.644 47 A CB -0.487 18.465 19.000 -0.079 0.000 0.805 47 A HN 0.666 nan 8.150 nan 0.000 0.449 48 I N -1.529 119.023 120.570 -0.029 0.000 3.603 48 I HA -0.003 4.166 4.170 -0.000 0.000 0.297 48 I C 2.060 178.167 176.117 -0.016 0.000 1.269 48 I CA 0.859 62.145 61.300 -0.023 0.000 1.361 48 I CB 0.100 38.088 38.000 -0.020 0.000 1.063 48 I HN 0.277 nan 8.210 nan 0.000 0.448 49 E N 0.885 121.077 120.200 -0.012 0.000 2.415 49 E HA 0.007 4.357 4.350 -0.000 0.000 0.197 49 E C 2.057 178.653 176.600 -0.007 0.000 1.007 49 E CA 0.362 56.758 56.400 -0.006 0.000 0.890 49 E CB 0.187 29.887 29.700 0.000 0.000 0.891 49 E HN 0.277 nan 8.360 nan 0.000 0.496 50 M N -0.448 119.145 119.600 -0.012 0.000 2.447 50 M HA 0.080 4.560 4.480 -0.000 0.000 0.264 50 M C 1.208 177.495 176.300 -0.021 0.000 1.095 50 M CA 0.719 56.011 55.300 -0.014 0.000 1.125 50 M CB 0.190 32.780 32.600 -0.016 0.000 1.389 50 M HN 0.175 nan 8.290 nan 0.000 0.459 51 M N -0.434 119.153 119.600 -0.022 0.000 2.686 51 M HA 0.003 4.483 4.480 -0.000 0.000 0.246 51 M C 1.425 177.714 176.300 -0.018 0.000 1.096 51 M CA 0.584 55.870 55.300 -0.024 0.000 1.076 51 M CB -0.115 32.471 32.600 -0.024 0.000 1.504 51 M HN 0.338 nan 8.290 nan 0.000 0.524 52 A N -0.775 122.037 122.820 -0.013 0.000 2.348 52 A HA 0.129 4.449 4.320 -0.000 0.000 0.224 52 A C 1.782 179.361 177.584 -0.007 0.000 1.227 52 A CA 0.474 52.505 52.037 -0.009 0.000 0.885 52 A CB -0.094 18.902 19.000 -0.006 0.000 0.933 52 A HN 0.445 nan 8.150 nan 0.000 0.506 53 S N -2.168 113.526 115.700 -0.011 0.000 2.665 53 S HA -0.013 4.457 4.470 -0.000 0.000 0.240 53 S C 1.459 176.049 174.600 -0.016 0.000 1.081 53 S CA 0.917 59.112 58.200 -0.010 0.000 0.887 53 S CB -0.420 62.776 63.200 -0.007 0.000 0.805 53 S HN 0.253 nan 8.310 nan 0.000 0.486 54 T N 2.451 116.989 114.554 -0.027 0.000 3.085 54 T HA 0.084 4.434 4.350 -0.000 0.000 0.263 54 T C 0.677 175.361 174.700 -0.025 0.000 1.127 54 T CA 1.047 63.124 62.100 -0.038 0.000 1.103 54 T CB -0.259 68.572 68.868 -0.061 0.000 0.921 54 T HN 0.292 nan 8.240 nan 0.000 0.510 55 D N 1.145 121.535 120.400 -0.017 0.000 2.301 55 D HA 0.234 4.874 4.640 -0.000 0.000 0.206 55 D C 2.292 178.590 176.300 -0.003 0.000 0.979 55 D CA 0.523 54.517 54.000 -0.009 0.000 0.874 55 D CB -0.316 40.478 40.800 -0.009 0.000 0.968 55 D HN 0.326 nan 8.370 nan 0.000 0.510 56 A N 1.231 124.049 122.820 -0.003 0.000 1.948 56 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 56 A C 1.477 179.063 177.584 0.005 0.000 1.177 56 A CA 1.388 53.425 52.037 0.001 0.000 0.636 56 A CB -0.371 18.630 19.000 0.001 0.000 0.815 56 A HN 0.319 nan 8.150 nan 0.000 0.449 75 A N 2.622 125.594 122.820 0.253 0.000 2.393 75 A HA 0.789 5.109 4.320 -0.000 0.000 0.306 75 A C -0.718 176.963 177.584 0.161 0.000 1.050 75 A CA -0.594 51.646 52.037 0.339 0.000 0.724 75 A CB 1.011 20.152 19.000 0.235 0.000 1.248 75 A HN 0.648 nan 8.150 nan 0.000 0.424 76 D N 0.230 120.751 120.400 0.202 0.000 2.487 76 D HA 0.470 5.110 4.640 -0.000 0.000 0.262 76 D C -0.004 176.416 176.300 0.199 0.000 1.130 76 D CA -0.612 53.480 54.000 0.153 0.000 1.038 76 D CB 0.833 41.778 40.800 0.241 0.000 1.142 76 D HN 0.914 nan 8.370 nan 0.000 0.575 77 V N -0.722 119.343 119.914 0.251 0.000 5.406 77 V HA -0.233 3.887 4.120 -0.000 0.000 0.323 77 V C 0.164 176.341 176.094 0.139 0.000 0.668 77 V CA 0.904 63.359 62.300 0.259 0.000 1.227 77 V CB -2.001 29.967 31.823 0.242 0.000 1.455 77 V HN 0.796 nan 8.190 nan 0.000 0.456 78 M N 4.406 124.087 119.600 0.135 0.000 2.233 78 M HA 0.748 5.228 4.480 -0.000 0.000 0.355 78 M C -0.448 175.917 176.300 0.108 0.000 1.191 78 M CA 0.131 55.492 55.300 0.103 0.000 1.101 78 M CB 1.344 34.001 32.600 0.094 0.000 1.592 78 M HN 0.303 nan 8.290 nan 0.000 0.461 79 I N 4.715 125.344 120.570 0.098 0.000 2.328 79 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 79 I C -0.743 175.455 176.117 0.135 0.000 1.012 79 I CA -1.067 60.285 61.300 0.087 0.000 1.195 79 I CB 1.449 39.477 38.000 0.047 0.000 1.350 79 I HN 0.560 nan 8.210 nan 0.000 0.464 80 V N 6.268 126.264 119.914 0.136 0.000 2.405 80 V HA 0.330 4.450 4.120 -0.000 0.000 0.264 80 V C 0.718 176.869 176.094 0.096 0.000 1.048 80 V CA -0.254 62.155 62.300 0.181 0.000 0.966 80 V CB 0.762 32.681 31.823 0.160 0.000 1.015 80 V HN 0.831 nan 8.190 nan 0.000 0.477 81 A N 4.578 127.430 122.820 0.053 0.000 2.664 81 A HA 0.873 5.193 4.320 -0.000 0.000 0.338 81 A C 0.428 177.998 177.584 -0.022 0.000 1.280 81 A CA 0.237 52.284 52.037 0.015 0.000 0.809 81 A CB 0.371 19.373 19.000 0.003 0.000 1.114 81 A HN 1.501 nan 8.150 nan 0.000 0.479 82 G N 1.408 110.207 108.800 -0.002 0.000 2.369 82 G HA2 0.237 4.197 3.960 -0.000 0.000 0.307 82 G HA3 0.237 4.197 3.960 -0.000 0.000 0.307 82 G C -0.958 173.932 174.900 -0.016 0.000 1.327 82 G CA -1.210 43.877 45.100 -0.022 0.000 0.963 82 G HN 0.945 nan 8.290 nan 0.000 0.590 83 R N 0.457 120.929 120.500 -0.047 0.000 2.404 83 R HA 0.233 4.573 4.340 -0.000 0.000 0.315 83 R C -0.114 176.148 176.300 -0.065 0.000 1.032 83 R CA -0.412 55.651 56.100 -0.062 0.000 0.992 83 R CB 0.813 31.009 30.300 -0.175 0.000 0.959 83 R HN 0.425 nan 8.270 nan 0.000 0.428 84 L N 3.457 124.668 121.223 -0.020 0.000 2.282 84 L HA 0.091 4.431 4.340 -0.000 0.000 0.287 84 L C 0.291 177.143 176.870 -0.031 0.000 1.075 84 L CA 0.164 55.003 54.840 -0.001 0.000 0.839 84 L CB 1.136 43.222 42.059 0.046 0.000 1.219 84 L HN 0.775 nan 8.230 nan 0.000 0.434 85 S N 3.578 119.243 115.700 -0.058 0.000 2.580 85 S HA 0.033 4.503 4.470 -0.000 0.000 0.266 85 S C 1.306 175.874 174.600 -0.053 0.000 1.354 85 S CA 0.037 58.187 58.200 -0.084 0.000 1.008 85 S CB 0.829 63.972 63.200 -0.095 0.000 0.898 85 S HN 0.742 nan 8.310 nan 0.000 0.555 86 K N 1.256 121.613 120.400 -0.072 0.000 2.155 86 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 86 K C 2.123 178.707 176.600 -0.026 0.000 1.052 86 K CA 0.934 57.195 56.287 -0.043 0.000 0.948 86 K CB -0.093 32.377 32.500 -0.050 0.000 0.728 86 K HN 0.547 nan 8.250 nan 0.000 0.448 87 K N 0.703 121.081 120.400 -0.035 0.000 2.057 87 K HA -0.115 4.204 4.320 -0.000 0.000 0.206 87 K C 2.045 178.646 176.600 0.002 0.000 1.050 87 K CA 1.057 57.333 56.287 -0.018 0.000 0.935 87 K CB 0.025 32.509 32.500 -0.027 0.000 0.715 87 K HN -0.054 nan 8.250 nan 0.000 0.439 88 M N 0.671 120.274 119.600 0.004 0.000 2.476 88 M HA 0.057 4.537 4.480 -0.000 0.000 0.262 88 M C 1.523 177.871 176.300 0.079 0.000 1.079 88 M CA 0.938 56.266 55.300 0.046 0.000 1.104 88 M CB -0.133 32.487 32.600 0.033 0.000 1.409 88 M HN 0.212 nan 8.290 nan 0.000 0.467 89 A N 1.736 124.580 122.820 0.041 0.000 1.841 89 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 89 A C -0.313 177.284 177.584 0.022 0.000 1.199 89 A CA 1.796 53.852 52.037 0.032 0.000 0.621 89 A CB -2.366 16.638 19.000 0.005 0.000 0.835 89 A HN 0.503 nan 8.150 nan 0.000 0.445 90 P HA -0.059 nan 4.420 nan 0.000 0.226 90 P C 1.341 178.653 177.300 0.020 0.000 1.146 90 P CA 1.111 64.218 63.100 0.012 0.000 0.773 90 P CB -0.041 31.666 31.700 0.012 0.000 0.772 91 V N 0.201 120.139 119.914 0.039 0.000 2.374 91 V HA -0.106 4.014 4.120 -0.000 0.000 0.241 91 V C 2.790 178.893 176.094 0.015 0.000 1.034 91 V CA 1.480 63.812 62.300 0.052 0.000 1.037 91 V CB -0.888 30.994 31.823 0.099 0.000 0.682 91 V HN 0.047 nan 8.190 nan 0.000 0.463 92 M N 0.075 119.682 119.600 0.012 0.000 2.202 92 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 92 M C 2.249 178.441 176.300 -0.179 0.000 1.063 92 M CA 1.856 56.985 55.300 -0.285 0.000 1.097 92 M CB -0.204 32.266 32.600 -0.216 0.000 1.382 92 M HN 0.239 nan 8.290 nan 0.000 0.413 93 R N 0.825 121.289 120.500 -0.060 0.000 2.094 93 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 93 R C 1.981 178.326 176.300 0.074 0.000 1.137 93 R CA 2.278 58.377 56.100 -0.003 0.000 0.943 93 R CB -0.815 29.482 30.300 -0.005 0.000 0.850 93 R HN 0.409 nan 8.270 nan 0.000 0.433 94 R N -0.591 119.928 120.500 0.031 0.000 2.091 94 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 94 R C 2.207 178.513 176.300 0.010 0.000 1.136 94 R CA 1.695 57.812 56.100 0.030 0.000 0.959 94 R CB -0.451 29.857 30.300 0.013 0.000 0.856 94 R HN 0.118 nan 8.270 nan 0.000 0.437 95 V N -0.577 119.313 119.914 -0.039 0.000 2.392 95 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 95 V C 1.779 177.848 176.094 -0.041 0.000 1.059 95 V CA 1.791 64.043 62.300 -0.081 0.000 1.051 95 V CB -0.538 31.148 31.823 -0.228 0.000 0.658 95 V HN 0.509 nan 8.190 nan 0.000 0.455 96 W N 1.108 122.296 121.300 -0.187 0.000 2.408 96 W HA -0.079 4.581 4.660 -0.000 0.000 0.311 96 W C 2.390 178.843 176.519 -0.109 0.000 1.190 96 W CA 1.665 58.919 57.345 -0.151 0.000 1.321 96 W CB -0.153 29.216 29.460 -0.151 0.000 1.143 96 W HN 0.221 nan 8.180 nan 0.000 0.501 97 E N 0.003 120.239 120.200 0.060 0.000 2.048 97 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 97 E C 1.030 177.480 176.600 -0.249 0.000 1.021 97 E CA 1.573 57.889 56.400 -0.140 0.000 0.825 97 E CB -0.564 29.166 29.700 0.050 0.000 0.756 97 E HN 0.358 nan 8.360 nan 0.000 0.454 98 Q N 0.472 120.187 119.800 -0.142 0.000 3.159 98 Q HA 0.224 4.563 4.340 -0.000 0.000 0.280 98 Q C -0.379 175.528 176.000 -0.156 0.000 1.403 98 Q CA 0.157 55.883 55.803 -0.129 0.000 0.957 98 Q CB 0.043 28.740 28.738 -0.069 0.000 1.729 98 Q HN 0.199 nan 8.270 nan 0.000 0.551 99 M N 0.920 120.377 119.600 -0.239 0.000 2.664 99 M HA 0.513 4.993 4.480 -0.000 0.000 0.279 99 M C -2.378 173.779 176.300 -0.238 0.000 1.275 99 M CA -2.377 52.783 55.300 -0.233 0.000 0.829 99 M CB 2.166 34.562 32.600 -0.339 0.000 1.727 99 M HN 0.113 nan 8.290 nan 0.000 0.459 100 P HA -0.030 nan 4.420 nan 0.000 0.273 100 P C -0.648 176.502 177.300 -0.250 0.000 1.258 100 P CA 0.255 63.254 63.100 -0.168 0.000 0.802 100 P CB 0.463 32.097 31.700 -0.110 0.000 1.040 101 D N -0.998 119.270 120.400 -0.220 0.000 2.259 101 D HA 0.042 4.682 4.640 -0.000 0.000 0.216 101 D C -1.402 174.694 176.300 -0.340 0.000 0.961 101 D CA 0.442 54.282 54.000 -0.265 0.000 0.878 101 D CB -1.176 39.513 40.800 -0.186 0.000 1.009 101 D HN 0.237 nan 8.370 nan 0.000 0.490 102 P HA 0.143 nan 4.420 nan 0.000 0.268 102 P C -0.758 176.069 177.300 -0.789 0.000 1.485 102 P CA 0.255 63.059 63.100 -0.494 0.000 1.102 102 P CB 0.075 31.661 31.700 -0.190 0.000 1.501 103 K N 1.478 121.221 120.400 -1.094 0.000 2.480 103 K HA 0.650 4.970 4.320 -0.000 0.000 0.258 103 K C -1.435 174.618 176.600 -0.913 0.000 0.990 103 K CA -0.955 54.862 56.287 -0.783 0.000 0.857 103 K CB 2.152 34.395 32.500 -0.430 0.000 1.384 103 K HN 0.166 nan 8.250 nan 0.000 0.446 104 W N 0.548 121.877 121.300 0.048 0.000 3.083 104 W HA 0.466 5.126 4.660 -0.000 0.000 0.333 104 W C -1.381 175.191 176.519 0.088 0.000 1.217 104 W CA -0.931 56.454 57.345 0.066 0.000 1.170 104 W CB 2.282 31.751 29.460 0.016 0.000 1.437 104 W HN 0.257 nan 8.180 nan 0.000 0.557 105 V N 3.378 123.461 119.914 0.282 0.000 2.447 105 V HA 0.373 4.493 4.120 -0.000 0.000 0.292 105 V C -0.089 176.031 176.094 0.042 0.000 1.021 105 V CA -0.673 61.715 62.300 0.146 0.000 0.850 105 V CB 1.478 33.346 31.823 0.075 0.000 1.005 105 V HN 0.347 nan 8.190 nan 0.000 0.426 106 I N 3.853 124.445 120.570 0.037 0.000 2.440 106 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 106 I C 0.528 176.631 176.117 -0.023 0.000 0.995 106 I CA 0.022 61.311 61.300 -0.019 0.000 1.306 106 I CB 2.026 40.027 38.000 0.002 0.000 1.407 106 I HN 0.745 nan 8.210 nan 0.000 0.501 107 S N 6.354 122.021 115.700 -0.055 0.000 2.478 107 S HA 0.583 5.053 4.470 -0.000 0.000 0.312 107 S C -0.658 173.981 174.600 0.065 0.000 1.094 107 S CA -0.880 57.325 58.200 0.008 0.000 1.081 107 S CB 1.570 64.771 63.200 0.001 0.000 1.007 107 S HN 0.571 nan 8.310 nan 0.000 0.475 108 M N 4.951 124.591 119.600 0.068 0.000 2.063 108 M HA 0.595 5.075 4.480 -0.000 0.000 0.348 108 M C 0.484 176.828 176.300 0.074 0.000 1.180 108 M CA 1.278 56.617 55.300 0.065 0.000 1.059 108 M CB -0.153 32.475 32.600 0.047 0.000 1.544 108 M HN 1.416 nan 8.290 nan 0.000 0.447 109 G N 3.151 112.000 108.800 0.081 0.000 2.796 109 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.226 109 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.226 109 G C 0.362 175.312 174.900 0.084 0.000 1.381 109 G CA -0.178 44.966 45.100 0.073 0.000 0.867 109 G HN 1.380 nan 8.290 nan 0.000 0.552 110 A N -1.029 121.833 122.820 0.070 0.000 1.859 110 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 110 A C 2.819 180.459 177.584 0.092 0.000 1.198 110 A CA 3.340 55.417 52.037 0.065 0.000 0.629 110 A CB -1.151 17.875 19.000 0.042 0.000 0.830 110 A HN 1.669 nan 8.150 nan 0.000 0.446 111 C N -1.122 118.251 119.300 0.123 0.000 2.413 111 C HA 0.059 4.519 4.460 -0.000 0.000 0.277 111 C C 3.266 178.317 174.990 0.102 0.000 1.265 111 C CA 0.797 59.899 59.018 0.141 0.000 1.752 111 C CB -1.530 26.295 27.740 0.142 0.000 1.998 111 C HN 0.702 nan 8.230 nan 0.000 0.489 112 A N 0.640 123.518 122.820 0.097 0.000 1.826 112 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 112 A C 2.243 179.912 177.584 0.141 0.000 1.212 112 A CA 2.021 54.119 52.037 0.101 0.000 0.605 112 A CB -1.132 17.924 19.000 0.094 0.000 0.861 112 A HN 0.503 nan 8.150 nan 0.000 0.447 113 S N 0.238 116.048 115.700 0.183 0.000 2.392 113 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 113 S C 1.619 176.304 174.600 0.142 0.000 1.041 113 S CA 1.663 60.034 58.200 0.285 0.000 1.100 113 S CB -0.637 62.701 63.200 0.231 0.000 1.029 113 S HN 0.905 nan 8.310 nan 0.000 0.424 114 S N 0.104 115.840 115.700 0.061 0.000 2.623 114 S HA 0.604 5.074 4.470 -0.000 0.000 0.287 114 S C 1.299 175.929 174.600 0.050 0.000 1.123 114 S CA -0.225 57.986 58.200 0.019 0.000 1.016 114 S CB 0.633 63.824 63.200 -0.016 0.000 1.233 114 S HN 0.372 nan 8.310 nan 0.000 0.512 115 G N -0.646 108.177 108.800 0.038 0.000 2.776 115 G HA2 0.425 4.385 3.960 -0.000 0.000 0.209 115 G HA3 0.425 4.385 3.960 -0.000 0.000 0.209 115 G C 1.014 175.972 174.900 0.096 0.000 1.145 115 G CA 0.225 45.363 45.100 0.064 0.000 0.791 115 G HN 1.524 nan 8.290 nan 0.000 0.530 116 G N 0.678 109.521 108.800 0.071 0.000 2.566 116 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.280 116 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.280 116 G C 1.086 175.948 174.900 -0.063 0.000 1.225 116 G CA 0.861 45.997 45.100 0.060 0.000 0.966 116 G HN 1.048 nan 8.290 nan 0.000 0.560 117 M N -0.961 118.469 119.600 -0.283 0.000 2.383 117 M HA 0.616 5.096 4.480 -0.000 0.000 0.247 117 M C -0.233 175.717 176.300 -0.583 0.000 1.117 117 M CA 0.195 55.214 55.300 -0.467 0.000 0.995 117 M CB 0.347 32.583 32.600 -0.607 0.000 1.480 117 M HN 0.243 nan 8.290 nan 0.000 0.485 118 F N 1.644 121.600 119.950 0.009 0.000 2.307 118 F HA 0.405 4.932 4.527 -0.000 0.000 0.369 118 F C 0.278 176.090 175.800 0.020 0.000 1.076 118 F CA -0.878 57.132 58.000 0.015 0.000 1.149 118 F CB 0.148 39.151 39.000 0.004 0.000 1.410 118 F HN 0.176 nan 8.300 nan 0.000 0.481 119 N N 3.774 122.551 118.700 0.128 0.000 3.301 119 N HA 0.114 4.854 4.740 -0.000 0.000 0.289 119 N C -0.926 174.654 175.510 0.117 0.000 1.343 119 N CA 0.048 53.154 53.050 0.093 0.000 1.136 119 N CB -0.096 38.415 38.487 0.041 0.000 1.402 119 N HN 0.736 nan 8.380 nan 0.000 0.516 120 N N -0.770 118.022 118.700 0.155 0.000 3.343 120 N HA 0.124 4.864 4.740 -0.000 0.000 0.330 120 N C 0.813 176.463 175.510 0.234 0.000 1.560 120 N CA -0.682 52.502 53.050 0.223 0.000 0.752 120 N CB -0.126 38.557 38.487 0.326 0.000 1.863 120 N HN -0.026 nan 8.380 nan 0.000 0.636 121 Y N -2.297 118.022 120.300 0.031 0.000 2.352 121 Y HA 0.335 4.885 4.550 -0.000 0.000 0.292 121 Y C 1.789 177.699 175.900 0.016 0.000 1.136 121 Y CA 0.844 58.956 58.100 0.020 0.000 1.227 121 Y CB -1.274 37.195 38.460 0.015 0.000 0.991 121 Y HN 0.582 nan 8.280 nan 0.000 0.545 122 A N 0.893 123.322 122.820 -0.651 0.000 2.169 122 A HA 0.294 4.613 4.320 -0.000 0.000 0.212 122 A C 0.833 178.249 177.584 -0.280 0.000 1.153 122 A CA 0.388 52.013 52.037 -0.687 0.000 0.756 122 A CB -0.423 18.102 19.000 -0.792 0.000 0.813 122 A HN 0.394 nan 8.150 nan 0.000 0.471 123 I N -0.067 120.423 120.570 -0.134 0.000 2.828 123 I HA 0.288 4.458 4.170 -0.000 0.000 0.302 123 I C -0.940 175.171 176.117 -0.010 0.000 1.101 123 I CA -1.130 60.132 61.300 -0.063 0.000 1.031 123 I CB 2.364 40.347 38.000 -0.028 0.000 1.231 123 I HN -0.191 nan 8.210 nan 0.000 0.427 124 V N 4.125 124.037 119.914 -0.003 0.000 2.583 124 V HA 0.109 4.229 4.120 -0.000 0.000 0.287 124 V C 0.816 176.930 176.094 0.033 0.000 1.051 124 V CA -0.486 61.821 62.300 0.013 0.000 1.010 124 V CB 0.974 32.802 31.823 0.008 0.000 0.988 124 V HN 0.739 nan 8.190 nan 0.000 0.478 125 Q N 2.176 121.996 119.800 0.034 0.000 2.403 125 Q HA 0.181 4.521 4.340 -0.000 0.000 0.203 125 Q C 0.235 176.260 176.000 0.041 0.000 0.932 125 Q CA 0.273 56.100 55.803 0.040 0.000 0.945 125 Q CB 0.123 28.881 28.738 0.033 0.000 1.045 125 Q HN 0.784 nan 8.270 nan 0.000 0.511 126 N N -1.060 117.668 118.700 0.046 0.000 2.635 126 N HA 0.027 4.767 4.740 -0.000 0.000 0.260 126 N C 0.239 175.786 175.510 0.062 0.000 1.078 126 N CA -0.115 52.980 53.050 0.074 0.000 1.012 126 N CB 1.424 39.956 38.487 0.076 0.000 1.677 126 N HN -0.301 nan 8.380 nan 0.000 0.514 127 V N 1.604 121.565 119.914 0.078 0.000 2.913 127 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 127 V C 1.492 177.567 176.094 -0.033 0.000 1.098 127 V CA 1.528 63.839 62.300 0.019 0.000 1.121 127 V CB -0.524 31.312 31.823 0.021 0.000 0.714 127 V HN 0.684 nan 8.190 nan 0.000 0.487 128 D N 0.125 120.536 120.400 0.017 0.000 2.351 128 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 128 D C 2.186 178.454 176.300 -0.053 0.000 0.968 128 D CA 0.992 54.980 54.000 -0.020 0.000 0.899 128 D CB 0.013 40.864 40.800 0.085 0.000 0.907 128 D HN 0.379 nan 8.370 nan 0.000 0.514 129 S N -1.240 114.438 115.700 -0.037 0.000 2.453 129 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 129 S C 1.911 176.460 174.600 -0.085 0.000 1.005 129 S CA 1.040 59.213 58.200 -0.044 0.000 0.949 129 S CB 0.322 63.511 63.200 -0.019 0.000 0.774 129 S HN 0.402 nan 8.310 nan 0.000 0.510 130 V N -1.608 118.229 119.914 -0.128 0.000 3.219 130 V HA 0.486 4.606 4.120 -0.000 0.000 0.240 130 V C 0.490 176.367 176.094 -0.361 0.000 1.222 130 V CA 0.099 62.291 62.300 -0.181 0.000 1.181 130 V CB 0.047 31.792 31.823 -0.130 0.000 0.941 130 V HN 0.275 nan 8.190 nan 0.000 0.471 131 V N -2.052 117.604 119.914 -0.430 0.000 2.876 131 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 131 V C -3.314 172.474 176.094 -0.510 0.000 1.085 131 V CA -2.551 59.276 62.300 -0.789 0.000 0.945 131 V CB 1.886 33.097 31.823 -1.021 0.000 1.017 131 V HN 0.176 nan 8.190 nan 0.000 0.428 132 P HA 0.319 nan 4.420 nan 0.000 0.276 132 P C -0.596 176.618 177.300 -0.144 0.000 1.253 132 P CA 0.047 63.020 63.100 -0.212 0.000 0.766 132 P CB 1.007 32.648 31.700 -0.099 0.000 0.845 133 V N 4.204 124.026 119.914 -0.154 0.000 2.439 133 V HA 0.135 4.255 4.120 -0.000 0.000 0.282 133 V C 0.984 176.963 176.094 -0.192 0.000 1.039 133 V CA 0.185 62.337 62.300 -0.247 0.000 0.913 133 V CB 1.379 32.863 31.823 -0.565 0.000 0.983 133 V HN 0.547 nan 8.190 nan 0.000 0.460 134 D N 2.392 122.731 120.400 -0.102 0.000 2.323 134 D HA 0.119 4.759 4.640 -0.000 0.000 0.218 134 D C 0.129 176.385 176.300 -0.074 0.000 0.973 134 D CA 1.100 55.096 54.000 -0.007 0.000 0.890 134 D CB 1.284 42.180 40.800 0.160 0.000 1.011 134 D HN 0.361 nan 8.370 nan 0.000 0.499 135 V N 1.034 120.861 119.914 -0.145 0.000 2.760 135 V HA 0.273 4.393 4.120 -0.000 0.000 0.309 135 V C -1.183 174.794 176.094 -0.195 0.000 1.077 135 V CA -0.877 61.358 62.300 -0.108 0.000 0.910 135 V CB 1.929 33.720 31.823 -0.053 0.000 1.008 135 V HN -0.041 nan 8.190 nan 0.000 0.424 136 Y N 2.355 122.677 120.300 0.036 0.000 2.361 136 Y HA 0.685 5.235 4.550 -0.000 0.000 0.332 136 Y C 0.121 176.049 175.900 0.046 0.000 1.101 136 Y CA -0.789 57.334 58.100 0.038 0.000 1.137 136 Y CB 2.030 40.510 38.460 0.034 0.000 1.207 136 Y HN 0.378 nan 8.280 nan 0.000 0.463 137 V N 6.210 126.243 119.914 0.199 0.000 2.398 137 V HA 0.449 4.569 4.120 -0.000 0.000 0.282 137 V C -2.474 173.688 176.094 0.114 0.000 1.014 137 V CA -2.544 59.841 62.300 0.142 0.000 0.838 137 V CB 1.199 33.087 31.823 0.108 0.000 1.018 137 V HN 0.591 nan 8.190 nan 0.000 0.432 138 P HA 0.528 nan 4.420 nan 0.000 0.270 138 P C 0.143 177.468 177.300 0.042 0.000 1.223 138 P CA 0.805 63.940 63.100 0.058 0.000 0.785 138 P CB 1.246 32.968 31.700 0.038 0.000 0.923 139 G N -0.490 108.328 108.800 0.029 0.000 2.357 139 G HA2 0.190 4.150 3.960 -0.000 0.000 0.643 139 G HA3 0.190 4.150 3.960 -0.000 0.000 0.643 139 G C -1.607 173.309 174.900 0.026 0.000 1.358 139 G CA -0.325 44.787 45.100 0.021 0.000 0.986 139 G HN 0.792 nan 8.290 nan 0.000 0.620 140 C N 2.699 122.011 119.300 0.020 0.000 3.212 140 C HA 0.619 5.079 4.460 -0.000 0.000 0.367 140 C C -2.023 172.981 174.990 0.023 0.000 0.979 140 C CA -0.519 58.516 59.018 0.027 0.000 1.283 140 C CB -0.525 27.230 27.740 0.024 0.000 1.644 140 C HN 0.988 nan 8.230 nan 0.000 0.575 141 P HA 0.495 nan 4.420 nan 0.000 0.281 141 P C -2.752 174.561 177.300 0.020 0.000 1.249 141 P CA -1.043 62.073 63.100 0.026 0.000 0.810 141 P CB 0.805 32.517 31.700 0.020 0.000 1.008 142 P HA 0.072 nan 4.420 nan 0.000 0.265 142 P C 0.350 177.660 177.300 0.017 0.000 1.193 142 P CA 0.113 63.227 63.100 0.024 0.000 0.765 142 P CB 0.653 32.375 31.700 0.037 0.000 0.823 143 R N 4.463 124.969 120.500 0.010 0.000 2.740 143 R HA -0.070 4.270 4.340 -0.000 0.000 0.263 143 R C -1.277 175.031 176.300 0.012 0.000 0.997 143 R CA -0.525 55.579 56.100 0.006 0.000 1.108 143 R CB -0.230 30.069 30.300 -0.002 0.000 0.969 143 R HN 0.343 nan 8.270 nan 0.000 0.431 144 P HA -0.130 nan 4.420 nan 0.000 0.215 144 P C 0.162 177.473 177.300 0.018 0.000 1.157 144 P CA 1.322 64.429 63.100 0.011 0.000 0.863 144 P CB 0.195 31.898 31.700 0.005 0.000 0.787 145 E N -0.508 119.702 120.200 0.016 0.000 2.331 145 E HA -0.103 4.247 4.350 -0.000 0.000 0.199 145 E C 1.924 178.551 176.600 0.046 0.000 1.008 145 E CA 1.266 57.681 56.400 0.024 0.000 0.843 145 E CB -0.904 28.802 29.700 0.011 0.000 0.761 145 E HN 0.226 nan 8.360 nan 0.000 0.507 146 A N 0.344 123.189 122.820 0.041 0.000 2.030 146 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 146 A C 1.907 179.558 177.584 0.111 0.000 1.164 146 A CA 0.213 52.292 52.037 0.069 0.000 0.697 146 A CB -0.172 18.846 19.000 0.030 0.000 0.827 146 A HN 0.265 nan 8.150 nan 0.000 0.457 147 L N -0.499 120.764 121.223 0.067 0.000 2.141 147 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 147 L C 2.124 179.021 176.870 0.044 0.000 1.094 147 L CA 1.417 56.288 54.840 0.052 0.000 0.763 147 L CB -0.595 41.480 42.059 0.027 0.000 0.908 147 L HN 0.305 nan 8.230 nan 0.000 0.437 148 I N -0.259 120.340 120.570 0.050 0.000 2.076 148 I HA -0.372 3.798 4.170 -0.000 0.000 0.237 148 I C 2.456 178.603 176.117 0.049 0.000 1.059 148 I CA 1.751 63.073 61.300 0.037 0.000 1.317 148 I CB -0.918 37.108 38.000 0.043 0.000 1.037 148 I HN 0.262 nan 8.210 nan 0.000 0.398 149 Y N 1.250 121.535 120.300 -0.024 0.000 2.228 149 Y HA -0.341 4.209 4.550 -0.000 0.000 0.285 149 Y C 2.301 178.183 175.900 -0.030 0.000 1.178 149 Y CA 1.669 59.753 58.100 -0.026 0.000 1.202 149 Y CB -0.376 38.074 38.460 -0.016 0.000 0.974 149 Y HN 0.185 nan 8.280 nan 0.000 0.527 150 A N -0.204 122.650 122.820 0.057 0.000 1.898 150 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 150 A C 2.315 179.828 177.584 -0.118 0.000 1.181 150 A CA 2.224 54.253 52.037 -0.013 0.000 0.620 150 A CB -1.499 17.536 19.000 0.058 0.000 0.819 150 A HN 0.603 nan 8.150 nan 0.000 0.442 151 V N -2.668 117.184 119.914 -0.102 0.000 2.667 151 V HA -0.179 3.940 4.120 -0.000 0.000 0.252 151 V C 2.187 178.162 176.094 -0.198 0.000 1.065 151 V CA 1.841 64.062 62.300 -0.132 0.000 1.083 151 V CB -0.934 30.832 31.823 -0.095 0.000 0.692 151 V HN 0.483 nan 8.190 nan 0.000 0.468 152 M N -0.271 119.194 119.600 -0.224 0.000 2.149 152 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 152 M C 2.389 178.492 176.300 -0.329 0.000 1.064 152 M CA 2.320 57.457 55.300 -0.271 0.000 1.102 152 M CB -0.563 31.861 32.600 -0.293 0.000 1.369 152 M HN 0.404 nan 8.290 nan 0.000 0.408 153 Q N 0.723 120.289 119.800 -0.390 0.000 2.016 153 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 153 Q C 1.911 177.756 176.000 -0.257 0.000 0.978 153 Q CA 1.388 56.992 55.803 -0.332 0.000 0.833 153 Q CB -0.590 27.961 28.738 -0.312 0.000 0.895 153 Q HN 0.437 nan 8.270 nan 0.000 0.427 154 L N 0.681 121.759 121.223 -0.241 0.000 1.990 154 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 154 L C 2.198 178.843 176.870 -0.374 0.000 1.072 154 L CA 2.276 56.952 54.840 -0.274 0.000 0.755 154 L CB -1.110 40.802 42.059 -0.244 0.000 0.889 154 L HN 0.401 nan 8.230 nan 0.000 0.432 155 Q N -0.117 119.473 119.800 -0.349 0.000 1.967 155 Q HA -0.286 4.054 4.340 -0.000 0.000 0.210 155 Q C 1.759 177.549 176.000 -0.350 0.000 1.005 155 Q CA 2.538 58.120 55.803 -0.368 0.000 0.862 155 Q CB -0.199 28.357 28.738 -0.304 0.000 0.939 155 Q HN 0.558 nan 8.270 nan 0.000 0.417 156 K N 0.212 120.433 120.400 -0.298 0.000 2.632 156 K HA -0.082 4.238 4.320 -0.000 0.000 0.196 156 K C 1.326 177.784 176.600 -0.236 0.000 1.023 156 K CA 0.395 56.528 56.287 -0.257 0.000 1.098 156 K CB 0.114 32.479 32.500 -0.224 0.000 0.862 156 K HN 0.154 nan 8.250 nan 0.000 0.504 157 K N 0.638 120.885 120.400 -0.254 0.000 2.462 157 K HA -0.033 4.287 4.320 -0.000 0.000 0.201 157 K C 1.730 178.219 176.600 -0.186 0.000 1.268 157 K CA 0.423 56.585 56.287 -0.208 0.000 0.933 157 K CB 0.547 32.938 32.500 -0.182 0.000 1.162 157 K HN 0.061 nan 8.250 nan 0.000 0.527 158 V N -0.238 119.498 119.914 -0.296 0.000 2.759 158 V HA -0.041 4.079 4.120 -0.000 0.000 0.256 158 V C 1.759 177.779 176.094 -0.123 0.000 1.080 158 V CA 0.997 63.148 62.300 -0.248 0.000 1.101 158 V CB -0.721 30.749 31.823 -0.589 0.000 0.698 158 V HN 0.190 nan 8.190 nan 0.000 0.477 159 R N 1.378 121.784 120.500 -0.157 0.000 2.237 159 R HA 0.158 4.498 4.340 -0.000 0.000 0.219 159 R C 1.782 178.062 176.300 -0.034 0.000 1.080 159 R CA 0.776 56.834 56.100 -0.071 0.000 0.995 159 R CB -0.611 29.633 30.300 -0.092 0.000 0.875 159 R HN 0.796 nan 8.270 nan 0.000 0.462 160 G N 1.374 110.135 108.800 -0.065 0.000 2.176 160 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.252 160 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.252 160 G C 0.255 175.087 174.900 -0.114 0.000 1.024 160 G CA 0.502 45.569 45.100 -0.055 0.000 0.755 160 G HN 0.483 nan 8.290 nan 0.000 0.507 161 Q N -0.761 118.932 119.800 -0.178 0.000 2.186 161 Q HA 0.642 4.982 4.340 -0.000 0.000 0.241 161 Q C 0.457 176.185 176.000 -0.455 0.000 0.849 161 Q CA 0.514 56.171 55.803 -0.243 0.000 1.053 161 Q CB 0.277 28.944 28.738 -0.118 0.000 1.146 161 Q HN 1.084 nan 8.270 nan 0.000 0.475 162 A N 0.485 122.969 122.820 -0.561 0.000 2.422 162 A HA 0.685 5.005 4.320 -0.000 0.000 0.302 162 A C -1.740 175.514 177.584 -0.549 0.000 1.041 162 A CA -0.536 51.173 52.037 -0.547 0.000 0.708 162 A CB 0.767 19.612 19.000 -0.258 0.000 1.257 162 A HN 0.344 nan 8.150 nan 0.000 0.414 163 Y N 0.600 120.908 120.300 0.014 0.000 2.633 163 Y HA 0.595 5.145 4.550 -0.000 0.000 0.339 163 Y C 0.496 176.412 175.900 0.027 0.000 1.045 163 Y CA -1.182 56.932 58.100 0.022 0.000 1.098 163 Y CB 1.325 39.798 38.460 0.022 0.000 1.296 163 Y HN 0.876 nan 8.280 nan 0.000 0.494 164 N N -0.763 118.060 118.700 0.206 0.000 2.476 164 N HA 0.162 4.902 4.740 -0.000 0.000 0.287 164 N C 0.436 176.012 175.510 0.109 0.000 1.262 164 N CA -0.515 52.611 53.050 0.128 0.000 0.980 164 N CB 0.576 39.123 38.487 0.100 0.000 1.163 164 N HN 0.587 nan 8.380 nan 0.000 0.592 165 E N -0.056 120.189 120.200 0.076 0.000 2.077 165 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 165 E C 1.610 178.233 176.600 0.039 0.000 0.989 165 E CA 1.067 57.500 56.400 0.055 0.000 0.800 165 E CB -0.209 29.516 29.700 0.041 0.000 0.746 165 E HN 0.543 nan 8.360 nan 0.000 0.452 166 R N -0.604 119.919 120.500 0.037 0.000 2.159 166 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 166 R C 1.485 177.790 176.300 0.008 0.000 1.131 166 R CA 0.914 57.027 56.100 0.022 0.000 0.982 166 R CB -0.104 30.211 30.300 0.025 0.000 0.868 166 R HN 0.250 nan 8.270 nan 0.000 0.453 167 G N 1.144 109.955 108.800 0.017 0.000 2.145 167 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.176 167 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.176 167 G C -0.561 174.296 174.900 -0.071 0.000 1.013 167 G CA -0.415 44.659 45.100 -0.043 0.000 0.689 167 G HN 0.370 nan 8.290 nan 0.000 0.506 168 E N -0.068 120.157 120.200 0.042 0.000 2.242 168 E HA 0.479 4.829 4.350 -0.000 0.000 0.275 168 E C 0.504 177.249 176.600 0.241 0.000 1.002 168 E CA -0.969 55.475 56.400 0.074 0.000 0.841 168 E CB 1.575 31.319 29.700 0.073 0.000 1.109 168 E HN 0.333 nan 8.360 nan 0.000 0.394 169 R N 2.614 123.280 120.500 0.276 0.000 2.537 169 R HA 0.157 4.497 4.340 -0.000 0.000 0.280 169 R C -0.852 175.569 176.300 0.202 0.000 1.058 169 R CA -0.114 56.242 56.100 0.427 0.000 1.057 169 R CB 0.331 30.819 30.300 0.315 0.000 0.973 169 R HN 0.475 nan 8.270 nan 0.000 0.438 170 L N 7.137 128.433 121.223 0.123 0.000 2.296 170 L HA 0.437 4.777 4.340 -0.000 0.000 0.286 170 L C -1.772 175.132 176.870 0.057 0.000 1.023 170 L CA -2.352 52.532 54.840 0.074 0.000 0.812 170 L CB 1.921 44.008 42.059 0.047 0.000 1.223 170 L HN 0.639 nan 8.230 nan 0.000 0.421 171 P HA 0.062 nan 4.420 nan 0.000 0.264 171 P C -2.353 175.012 177.300 0.110 0.000 1.193 171 P CA -1.023 62.127 63.100 0.082 0.000 0.763 171 P CB 0.450 32.198 31.700 0.081 0.000 0.810 172 P HA -0.076 nan 4.420 nan 0.000 0.218 172 P C 0.321 177.903 177.300 0.470 0.000 1.149 172 P CA 1.020 64.254 63.100 0.223 0.000 0.817 172 P CB 0.237 32.066 31.700 0.215 0.000 0.785 173 V N -0.215 119.875 119.914 0.293 0.000 2.547 173 V HA 0.540 4.660 4.120 -0.000 0.000 0.299 173 V C 0.285 176.434 176.094 0.092 0.000 1.040 173 V CA -1.192 61.191 62.300 0.139 0.000 0.913 173 V CB 1.432 33.204 31.823 -0.085 0.000 0.992 173 V HN -0.053 nan 8.190 nan 0.000 0.449 174 A N 3.720 126.581 122.820 0.068 0.000 2.805 174 A HA 0.804 5.124 4.320 -0.000 0.000 0.301 174 A C 0.350 177.979 177.584 0.074 0.000 1.557 174 A CA 0.620 52.703 52.037 0.078 0.000 1.254 174 A CB -0.661 18.392 19.000 0.089 0.000 1.114 174 A HN 1.737 nan 8.150 nan 0.000 0.553 175 A N 0.000 122.854 122.820 0.057 0.000 2.254 175 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 175 A CA 0.000 52.072 52.037 0.057 0.000 0.836 175 A CB 0.000 19.031 19.000 0.052 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486