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 1za7_1_A DATA FIRST_RESID 40 DATA SEQUENCE QGRAIKAWTG YSVSKWTASC AAAEAKVTSA ITISLPNELS SERNKQLKVG DATA SEQUENCE RVLLWLGLLP SVSGTVKSCV TETQTTAAAS FQVALAVADN SKDVVAAMYP DATA SEQUENCE EAFKGITLEQ LAADLTIYLY SSAALTEGDV IVHLEVEHVR PTFDDSFTPV DATA SEQUENCE Y 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 40 Q HA 0.000 nan 4.340 nan 0.000 0.214 40 Q C 0.000 175.980 176.000 -0.034 0.000 1.003 40 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 40 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 41 G N 0.989 109.768 108.800 -0.035 0.000 3.506 41 G HA2 0.464 4.424 3.960 0.000 0.000 0.268 41 G HA3 0.464 4.424 3.960 0.000 0.000 0.268 41 G C -0.666 174.208 174.900 -0.045 0.000 0.959 41 G CA -0.257 44.817 45.100 -0.045 0.000 1.823 41 G HN 0.201 nan 8.290 nan 0.000 0.615 42 R N 0.165 120.638 120.500 -0.044 0.000 2.732 42 R HA 0.682 5.022 4.340 0.000 0.000 0.278 42 R C -0.216 176.053 176.300 -0.052 0.000 0.976 42 R CA -0.669 55.406 56.100 -0.041 0.000 0.963 42 R CB 2.070 32.352 30.300 -0.030 0.000 1.150 42 R HN 0.367 nan 8.270 nan 0.000 0.478 43 A N 2.533 125.323 122.820 -0.049 0.000 2.304 43 A HA 0.430 4.750 4.320 0.000 0.000 0.301 43 A C 0.100 177.654 177.584 -0.050 0.000 1.132 43 A CA -0.654 51.348 52.037 -0.058 0.000 0.819 43 A CB 0.371 19.338 19.000 -0.054 0.000 1.094 43 A HN 0.671 nan 8.150 nan 0.000 0.492 44 I N 1.988 122.521 120.570 -0.061 0.000 2.436 44 I HA 0.072 4.242 4.170 0.000 0.000 0.289 44 I C 0.781 176.857 176.117 -0.068 0.000 1.083 44 I CA 0.169 61.433 61.300 -0.061 0.000 1.372 44 I CB 0.568 38.521 38.000 -0.078 0.000 1.408 44 I HN 0.633 nan 8.210 nan 0.000 0.516 45 K N 5.461 125.833 120.400 -0.045 0.000 2.298 45 K HA 0.472 4.792 4.320 0.000 0.000 0.280 45 K C 0.021 176.573 176.600 -0.080 0.000 1.032 45 K CA -0.477 55.787 56.287 -0.037 0.000 0.958 45 K CB 0.894 33.395 32.500 0.002 0.000 0.978 45 K HN 0.722 nan 8.250 nan 0.000 0.472 46 A N 3.922 126.688 122.820 -0.090 0.000 2.425 46 A HA 0.092 4.412 4.320 0.000 0.000 0.242 46 A C -0.503 177.068 177.584 -0.022 0.000 1.077 46 A CA -0.371 51.567 52.037 -0.166 0.000 0.781 46 A CB 0.089 19.041 19.000 -0.081 0.000 1.020 46 A HN 0.646 nan 8.150 nan 0.000 0.494 47 W N 0.850 122.109 121.300 -0.069 0.000 2.137 47 W HA 0.280 4.940 4.660 0.000 0.000 0.344 47 W C 0.992 177.568 176.519 0.095 0.000 1.286 47 W CA 0.016 57.325 57.345 -0.060 0.000 1.240 47 W CB -0.294 29.007 29.460 -0.264 0.000 1.141 47 W HN 0.838 nan 8.180 nan 0.000 0.579 48 T N -0.993 113.757 114.554 0.327 0.000 2.928 48 T HA 0.376 4.726 4.350 0.000 0.000 0.305 48 T C 1.114 176.006 174.700 0.320 0.000 1.035 48 T CA 0.622 62.866 62.100 0.240 0.000 1.145 48 T CB 0.862 69.820 68.868 0.150 0.000 0.963 48 T HN 1.138 nan 8.240 nan 0.000 0.545 49 G N 1.387 110.320 108.800 0.221 0.000 2.217 49 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 49 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 49 G C -0.137 174.801 174.900 0.064 0.000 0.990 49 G CA 0.021 45.206 45.100 0.142 0.000 0.627 49 G HN 0.844 nan 8.290 nan 0.000 0.522 50 Y N 0.940 121.285 120.300 0.075 0.000 2.567 50 Y HA 0.663 5.213 4.550 0.000 0.000 0.333 50 Y C 0.713 176.559 175.900 -0.090 0.000 1.106 50 Y CA -0.063 58.036 58.100 -0.002 0.000 1.157 50 Y CB 2.354 40.842 38.460 0.047 0.000 1.277 50 Y HN 0.538 nan 8.280 nan 0.000 0.490 51 S N -0.437 115.213 115.700 -0.082 0.000 2.607 51 S HA 0.769 5.239 4.470 0.000 0.000 0.273 51 S C -1.892 172.575 174.600 -0.221 0.000 1.148 51 S CA -0.917 57.206 58.200 -0.127 0.000 0.833 51 S CB 1.407 64.543 63.200 -0.106 0.000 1.130 51 S HN 0.320 nan 8.310 nan 0.000 0.470 52 V N 1.986 121.855 119.914 -0.075 0.000 2.370 52 V HA 0.572 4.692 4.120 0.000 0.000 0.283 52 V C -0.085 176.091 176.094 0.136 0.000 1.023 52 V CA -0.474 61.830 62.300 0.007 0.000 0.857 52 V CB 1.315 33.143 31.823 0.008 0.000 0.985 52 V HN 0.937 nan 8.190 nan 0.000 0.443 53 S N 4.863 120.742 115.700 0.299 0.000 2.480 53 S HA 0.553 5.023 4.470 0.000 0.000 0.286 53 S C -0.344 174.476 174.600 0.366 0.000 1.180 53 S CA -0.731 57.718 58.200 0.415 0.000 1.075 53 S CB 0.746 64.311 63.200 0.609 0.000 0.996 53 S HN 0.688 nan 8.310 nan 0.000 0.487 54 K N 2.760 123.359 120.400 0.333 0.000 2.413 54 K HA 0.549 4.869 4.320 0.000 0.000 0.257 54 K C -0.993 175.813 176.600 0.342 0.000 0.946 54 K CA -0.643 55.779 56.287 0.225 0.000 0.823 54 K CB 1.579 34.196 32.500 0.195 0.000 1.109 54 K HN 0.721 nan 8.250 nan 0.000 0.427 55 W N 0.424 121.742 121.300 0.031 0.000 3.038 55 W HA 0.636 5.296 4.660 0.000 0.000 0.347 55 W C -0.810 175.641 176.519 -0.114 0.000 1.219 55 W CA -0.909 56.419 57.345 -0.027 0.000 1.142 55 W CB 0.488 29.926 29.460 -0.037 0.000 1.484 55 W HN 0.540 nan 8.180 nan 0.000 0.586 56 T N -1.198 113.400 114.554 0.072 0.000 2.858 56 T HA 0.894 5.244 4.350 0.000 0.000 0.285 56 T C -0.895 173.766 174.700 -0.065 0.000 1.052 56 T CA -0.585 61.391 62.100 -0.208 0.000 1.009 56 T CB 1.428 70.054 68.868 -0.403 0.000 1.241 56 T HN 1.602 nan 8.240 nan 0.000 0.542 57 A N 0.472 123.188 122.820 -0.173 0.000 2.517 57 A HA 0.724 5.044 4.320 0.000 0.000 0.297 57 A C -0.383 177.123 177.584 -0.130 0.000 1.050 57 A CA -0.709 51.269 52.037 -0.098 0.000 0.694 57 A CB 1.651 20.607 19.000 -0.074 0.000 1.277 57 A HN 0.981 nan 8.150 nan 0.000 0.400 58 S N 1.246 116.894 115.700 -0.087 0.000 2.475 58 S HA 0.465 4.935 4.470 0.000 0.000 0.281 58 S C 0.622 175.188 174.600 -0.057 0.000 1.198 58 S CA -0.126 58.028 58.200 -0.077 0.000 1.063 58 S CB -0.523 62.644 63.200 -0.056 0.000 0.972 58 S HN 1.880 nan 8.310 nan 0.000 0.486 59 C N 4.725 123.994 119.300 -0.052 0.000 2.702 59 C HA 0.705 5.165 4.460 0.000 0.000 0.411 59 C C 0.962 175.937 174.990 -0.025 0.000 1.286 59 C CA -0.609 58.389 59.018 -0.034 0.000 1.979 59 C CB -1.442 26.285 27.740 -0.022 0.000 2.728 59 C HN 0.967 nan 8.230 nan 0.000 0.652 60 A N 2.937 125.746 122.820 -0.018 0.000 2.279 60 A HA 0.748 5.068 4.320 0.000 0.000 0.303 60 A C 0.594 178.172 177.584 -0.011 0.000 1.108 60 A CA 0.030 52.059 52.037 -0.014 0.000 0.830 60 A CB 0.140 19.134 19.000 -0.011 0.000 1.106 60 A HN 2.316 nan 8.150 nan 0.000 0.493 61 A N -0.059 122.755 122.820 -0.010 0.000 2.483 61 A HA 0.561 4.881 4.320 0.000 0.000 0.238 61 A C 0.446 178.025 177.584 -0.008 0.000 1.070 61 A CA 0.624 52.654 52.037 -0.011 0.000 0.770 61 A CB -0.187 18.807 19.000 -0.010 0.000 1.008 61 A HN 2.503 nan 8.150 nan 0.000 0.497 62 A N 1.848 124.659 122.820 -0.014 0.000 2.589 62 A HA 0.607 4.927 4.320 0.000 0.000 0.296 62 A C -0.523 177.045 177.584 -0.026 0.000 1.062 62 A CA -0.694 51.336 52.037 -0.013 0.000 0.686 62 A CB 0.698 19.692 19.000 -0.008 0.000 1.282 62 A HN 0.840 nan 8.150 nan 0.000 0.404 63 E N 0.830 121.018 120.200 -0.020 0.000 2.371 63 E HA 0.493 4.843 4.350 0.000 0.000 0.257 63 E C 0.573 177.141 176.600 -0.053 0.000 1.134 63 E CA -0.181 56.203 56.400 -0.027 0.000 0.919 63 E CB 0.961 30.655 29.700 -0.011 0.000 1.025 63 E HN 0.933 nan 8.360 nan 0.000 0.438 64 A N 1.775 124.560 122.820 -0.058 0.000 2.561 64 A HA -0.059 4.261 4.320 0.000 0.000 0.234 64 A C 0.342 177.873 177.584 -0.088 0.000 1.055 64 A CA 0.462 52.444 52.037 -0.091 0.000 0.756 64 A CB -0.146 18.819 19.000 -0.059 0.000 0.986 64 A HN 0.803 nan 8.150 nan 0.000 0.505 65 K N -0.824 119.462 120.400 -0.191 0.000 3.426 65 K HA -0.168 4.152 4.320 0.000 0.000 0.315 65 K C -0.181 176.468 176.600 0.082 0.000 1.293 65 K CA 0.990 57.229 56.287 -0.080 0.000 0.955 65 K CB -2.118 30.445 32.500 0.104 0.000 1.238 65 K HN 0.457 nan 8.250 nan 0.000 0.441 66 V N 1.599 121.507 119.914 -0.010 0.000 2.607 66 V HA 0.128 4.248 4.120 0.000 0.000 0.289 66 V C 0.741 176.928 176.094 0.155 0.000 1.053 66 V CA -0.044 62.307 62.300 0.084 0.000 0.996 66 V CB 1.744 33.593 31.823 0.042 0.000 0.995 66 V HN 0.082 nan 8.190 nan 0.000 0.476 67 T N 3.902 118.606 114.554 0.250 0.000 2.743 67 T HA 0.364 4.714 4.350 0.000 0.000 0.292 67 T C 0.028 174.891 174.700 0.271 0.000 0.972 67 T CA -0.318 61.989 62.100 0.346 0.000 0.967 67 T CB 0.747 69.860 68.868 0.407 0.000 0.926 67 T HN 0.727 nan 8.240 nan 0.000 0.459 68 S N 2.238 118.082 115.700 0.240 0.000 2.578 68 S HA 0.735 5.205 4.470 0.000 0.000 0.283 68 S C 0.126 174.828 174.600 0.169 0.000 1.195 68 S CA -1.009 57.291 58.200 0.166 0.000 1.050 68 S CB 1.459 64.711 63.200 0.087 0.000 1.012 68 S HN 0.867 nan 8.310 nan 0.000 0.511 69 A N 2.438 125.308 122.820 0.084 0.000 2.292 69 A HA 0.729 5.049 4.320 0.000 0.000 0.319 69 A C -0.451 177.040 177.584 -0.156 0.000 1.206 69 A CA -0.669 51.293 52.037 -0.125 0.000 0.835 69 A CB -0.002 18.968 19.000 -0.051 0.000 1.164 69 A HN 0.820 nan 8.150 nan 0.000 0.505 70 I N 2.089 122.506 120.570 -0.255 0.000 2.406 70 I HA 0.234 4.404 4.170 0.000 0.000 0.290 70 I C 0.167 176.171 176.117 -0.189 0.000 0.999 70 I CA -0.371 60.829 61.300 -0.168 0.000 1.124 70 I CB 2.203 40.123 38.000 -0.134 0.000 1.289 70 I HN 0.574 nan 8.210 nan 0.000 0.441 71 T N 6.661 121.142 114.554 -0.122 0.000 2.919 71 T HA 0.357 4.707 4.350 0.000 0.000 0.302 71 T C 0.198 174.860 174.700 -0.063 0.000 1.031 71 T CA 0.039 62.079 62.100 -0.100 0.000 1.127 71 T CB 0.500 69.329 68.868 -0.066 0.000 0.952 71 T HN 0.275 nan 8.240 nan 0.000 0.540 72 I N 2.913 123.449 120.570 -0.055 0.000 2.304 72 I HA 0.216 4.386 4.170 0.000 0.000 0.291 72 I C 0.265 176.412 176.117 0.050 0.000 1.018 72 I CA -0.155 61.161 61.300 0.027 0.000 1.260 72 I CB 0.853 38.845 38.000 -0.013 0.000 1.390 72 I HN 0.506 nan 8.210 nan 0.000 0.475 73 S N 7.137 122.894 115.700 0.095 0.000 2.478 73 S HA 0.533 5.003 4.470 0.000 0.000 0.312 73 S C -0.173 174.314 174.600 -0.187 0.000 1.094 73 S CA -0.682 57.497 58.200 -0.035 0.000 1.081 73 S CB 1.445 64.608 63.200 -0.061 0.000 1.007 73 S HN 0.367 nan 8.310 nan 0.000 0.475 74 L N 5.046 126.099 121.223 -0.282 0.000 2.453 74 L HA 0.272 4.612 4.340 0.000 0.000 0.272 74 L C -1.685 174.793 176.870 -0.653 0.000 1.182 74 L CA -1.493 53.000 54.840 -0.578 0.000 0.858 74 L CB -0.038 41.806 42.059 -0.359 0.000 1.120 74 L HN 0.356 nan 8.230 nan 0.000 0.474 75 P HA 0.072 nan 4.420 nan 0.000 0.272 75 P C -0.138 176.949 177.300 -0.354 0.000 1.230 75 P CA -0.436 62.301 63.100 -0.605 0.000 0.788 75 P CB 0.659 31.987 31.700 -0.621 0.000 0.949 76 N N 1.721 120.285 118.700 -0.228 0.000 2.061 76 N HA -0.212 4.528 4.740 0.000 0.000 0.193 76 N C 1.484 176.913 175.510 -0.134 0.000 1.030 76 N CA 1.800 54.758 53.050 -0.153 0.000 0.856 76 N CB -0.624 37.799 38.487 -0.106 0.000 1.023 76 N HN 0.628 nan 8.380 nan 0.000 0.424 77 E N 0.637 120.760 120.200 -0.128 0.000 2.273 77 E HA -0.143 4.207 4.350 0.000 0.000 0.198 77 E C 1.177 177.716 176.600 -0.101 0.000 1.002 77 E CA 0.930 57.275 56.400 -0.092 0.000 0.828 77 E CB -0.274 29.387 29.700 -0.065 0.000 0.747 77 E HN 0.398 nan 8.360 nan 0.000 0.491 78 L N 0.273 121.395 121.223 -0.168 0.000 2.959 78 L HA 0.255 4.595 4.340 0.000 0.000 0.259 78 L C 1.189 177.964 176.870 -0.159 0.000 1.185 78 L CA -0.182 54.549 54.840 -0.181 0.000 0.998 78 L CB 0.638 42.526 42.059 -0.285 0.000 1.337 78 L HN 0.006 nan 8.230 nan 0.000 0.555 79 S N -0.320 115.300 115.700 -0.134 0.000 2.527 79 S HA -0.005 4.465 4.470 0.000 0.000 0.222 79 S C 1.155 175.720 174.600 -0.058 0.000 0.985 79 S CA 0.145 58.280 58.200 -0.109 0.000 0.921 79 S CB 0.041 63.174 63.200 -0.112 0.000 0.772 79 S HN 0.564 nan 8.310 nan 0.000 0.529 80 S N 1.581 117.269 115.700 -0.020 0.000 2.573 80 S HA 0.111 4.581 4.470 0.000 0.000 0.277 80 S C 0.930 175.527 174.600 -0.006 0.000 1.346 80 S CA -0.334 57.883 58.200 0.028 0.000 1.034 80 S CB 0.768 64.051 63.200 0.139 0.000 0.879 80 S HN 0.234 nan 8.310 nan 0.000 0.528 81 E N 1.580 121.770 120.200 -0.015 0.000 2.160 81 E HA -0.171 4.179 4.350 0.000 0.000 0.195 81 E C 2.010 178.561 176.600 -0.083 0.000 0.991 81 E CA 1.390 57.760 56.400 -0.050 0.000 0.810 81 E CB -0.045 29.624 29.700 -0.051 0.000 0.742 81 E HN 0.596 nan 8.360 nan 0.000 0.466 82 R N 0.191 120.619 120.500 -0.121 0.000 2.062 82 R HA 0.018 4.358 4.340 0.000 0.000 0.229 82 R C 1.811 178.049 176.300 -0.103 0.000 1.128 82 R CA 1.216 57.195 56.100 -0.201 0.000 0.960 82 R CB -0.834 29.163 30.300 -0.506 0.000 0.855 82 R HN 0.274 nan 8.270 nan 0.000 0.432 83 N N 1.034 119.713 118.700 -0.035 0.000 2.309 83 N HA -0.095 4.645 4.740 0.000 0.000 0.182 83 N C 1.385 176.849 175.510 -0.077 0.000 1.018 83 N CA 0.821 53.849 53.050 -0.036 0.000 0.876 83 N CB -0.076 38.399 38.487 -0.021 0.000 0.972 83 N HN 0.246 nan 8.380 nan 0.000 0.434 84 K N 0.538 120.894 120.400 -0.073 0.000 2.442 84 K HA -0.032 4.288 4.320 0.000 0.000 0.198 84 K C 1.035 177.603 176.600 -0.053 0.000 1.044 84 K CA 0.681 56.924 56.287 -0.073 0.000 0.948 84 K CB 0.177 32.639 32.500 -0.064 0.000 0.762 84 K HN 0.202 nan 8.250 nan 0.000 0.472 85 Q N 0.228 119.998 119.800 -0.051 0.000 2.392 85 Q HA 0.123 4.463 4.340 0.000 0.000 0.203 85 Q C 0.429 176.422 176.000 -0.012 0.000 0.917 85 Q CA 0.198 55.981 55.803 -0.033 0.000 0.939 85 Q CB 0.143 28.852 28.738 -0.048 0.000 1.063 85 Q HN 0.307 nan 8.270 nan 0.000 0.516 86 L N 2.277 123.491 121.223 -0.015 0.000 2.540 86 L HA -0.006 4.334 4.340 0.000 0.000 0.276 86 L C 0.686 177.599 176.870 0.072 0.000 1.212 86 L CA 0.175 55.028 54.840 0.022 0.000 0.893 86 L CB 0.117 42.196 42.059 0.034 0.000 1.138 86 L HN -0.265 nan 8.230 nan 0.000 0.491 87 K N 2.669 123.124 120.400 0.091 0.000 2.326 87 K HA 0.262 4.582 4.320 0.000 0.000 0.275 87 K C -0.285 176.489 176.600 0.291 0.000 1.018 87 K CA -0.326 56.062 56.287 0.167 0.000 0.962 87 K CB 1.264 33.872 32.500 0.180 0.000 0.953 87 K HN 0.255 nan 8.250 nan 0.000 0.475 88 V N 1.996 122.090 119.914 0.300 0.000 2.785 88 V HA 0.313 4.433 4.120 0.000 0.000 0.300 88 V C 1.250 177.590 176.094 0.410 0.000 1.062 88 V CA 0.103 62.609 62.300 0.343 0.000 1.029 88 V CB 1.462 33.439 31.823 0.257 0.000 1.024 88 V HN 0.994 nan 8.190 nan 0.000 0.477 89 G N 3.684 112.674 108.800 0.316 0.000 2.930 89 G HA2 0.308 4.268 3.960 0.000 0.000 0.209 89 G HA3 0.308 4.268 3.960 0.000 0.000 0.209 89 G C 0.046 174.947 174.900 0.001 0.000 2.018 89 G CA -0.584 44.587 45.100 0.118 0.000 0.751 89 G HN 0.549 nan 8.290 nan 0.000 0.770 90 R N -0.849 119.488 120.500 -0.271 0.000 2.536 90 R HA 0.642 4.982 4.340 0.000 0.000 0.279 90 R C -1.204 175.110 176.300 0.024 0.000 1.001 90 R CA -0.415 55.621 56.100 -0.107 0.000 1.027 90 R CB 2.184 32.333 30.300 -0.251 0.000 1.096 90 R HN 0.175 nan 8.270 nan 0.000 0.502 91 V N 3.135 123.144 119.914 0.159 0.000 2.735 91 V HA 0.449 4.569 4.120 0.000 0.000 0.310 91 V C -0.727 175.527 176.094 0.267 0.000 1.061 91 V CA -0.862 61.567 62.300 0.215 0.000 0.913 91 V CB 2.101 34.119 31.823 0.325 0.000 1.005 91 V HN 0.513 nan 8.190 nan 0.000 0.428 92 L N 5.073 126.410 121.223 0.190 0.000 2.410 92 L HA 0.717 5.057 4.340 0.000 0.000 0.270 92 L C -1.733 175.276 176.870 0.231 0.000 0.983 92 L CA -0.729 54.237 54.840 0.211 0.000 0.822 92 L CB 1.904 44.051 42.059 0.146 0.000 1.285 92 L HN 0.680 nan 8.230 nan 0.000 0.409 93 L N 6.127 127.525 121.223 0.292 0.000 2.385 93 L HA 0.749 5.089 4.340 0.000 0.000 0.273 93 L C -1.320 175.745 176.870 0.326 0.000 0.990 93 L CA -0.091 54.888 54.840 0.231 0.000 0.821 93 L CB 1.699 43.906 42.059 0.246 0.000 1.279 93 L HN 0.651 nan 8.230 nan 0.000 0.412 94 W N 4.412 125.757 121.300 0.076 0.000 3.075 94 W HA 0.650 5.310 4.660 0.000 0.000 0.334 94 W C -2.415 174.179 176.519 0.125 0.000 1.243 94 W CA -1.232 56.155 57.345 0.071 0.000 1.170 94 W CB 0.883 30.348 29.460 0.008 0.000 1.452 94 W HN 0.432 nan 8.180 nan 0.000 0.572 95 L N 1.986 123.409 121.223 0.333 0.000 2.334 95 L HA 0.791 5.131 4.340 0.000 0.000 0.276 95 L C 0.516 177.562 176.870 0.293 0.000 1.014 95 L CA -0.878 54.075 54.840 0.189 0.000 0.815 95 L CB 1.943 44.097 42.059 0.158 0.000 1.268 95 L HN 0.685 nan 8.230 nan 0.000 0.428 96 G N 3.660 112.574 108.800 0.191 0.000 2.588 96 G HA2 0.654 4.614 3.960 0.000 0.000 0.312 96 G HA3 0.654 4.614 3.960 0.000 0.000 0.312 96 G C -0.727 174.253 174.900 0.133 0.000 1.257 96 G CA -0.356 44.885 45.100 0.235 0.000 0.994 96 G HN 0.355 nan 8.290 nan 0.000 0.498 97 L N 1.757 123.053 121.223 0.122 0.000 2.334 97 L HA 0.551 4.891 4.340 0.000 0.000 0.270 97 L C 0.334 177.243 176.870 0.065 0.000 1.018 97 L CA -1.170 53.716 54.840 0.076 0.000 0.811 97 L CB 1.721 43.821 42.059 0.067 0.000 1.271 97 L HN 0.206 nan 8.230 nan 0.000 0.443 98 L N 2.543 123.793 121.223 0.044 0.000 2.456 98 L HA 0.090 4.430 4.340 0.000 0.000 0.272 98 L C -0.939 175.953 176.870 0.036 0.000 1.189 98 L CA -1.188 53.674 54.840 0.037 0.000 0.846 98 L CB 0.527 42.600 42.059 0.024 0.000 1.111 98 L HN 0.502 nan 8.230 nan 0.000 0.475 99 P HA -0.178 nan 4.420 nan 0.000 0.218 99 P C 1.187 178.501 177.300 0.023 0.000 1.148 99 P CA 1.431 64.549 63.100 0.030 0.000 0.822 99 P CB 0.153 31.869 31.700 0.027 0.000 0.784 100 S N -1.266 114.445 115.700 0.019 0.000 2.527 100 S HA 0.035 4.505 4.470 0.000 0.000 0.222 100 S C 1.016 175.623 174.600 0.011 0.000 0.985 100 S CA -0.219 57.989 58.200 0.013 0.000 0.921 100 S CB -1.178 62.028 63.200 0.010 0.000 0.772 100 S HN -0.092 nan 8.310 nan 0.000 0.529 101 V N 3.998 123.921 119.914 0.014 0.000 2.493 101 V HA 0.272 4.392 4.120 0.000 0.000 0.292 101 V C 0.744 176.844 176.094 0.010 0.000 1.016 101 V CA 0.247 62.553 62.300 0.010 0.000 1.097 101 V CB -0.015 31.817 31.823 0.014 0.000 0.947 101 V HN 0.703 nan 8.190 nan 0.000 0.479 102 S N 4.044 119.746 115.700 0.003 0.000 2.739 102 S HA 0.984 5.455 4.470 0.000 0.000 0.306 102 S C 0.073 174.671 174.600 -0.003 0.000 1.115 102 S CA -0.049 58.153 58.200 0.003 0.000 0.985 102 S CB 1.962 65.163 63.200 0.002 0.000 1.133 102 S HN 2.074 nan 8.310 nan 0.000 0.541 103 G N 0.061 108.861 108.800 0.001 0.000 2.712 103 G HA2 0.051 4.011 3.960 0.000 0.000 0.683 103 G HA3 0.051 4.011 3.960 0.000 0.000 0.683 103 G C -0.566 174.340 174.900 0.010 0.000 1.320 103 G CA -0.522 44.576 45.100 -0.003 0.000 0.847 103 G HN 1.119 nan 8.290 nan 0.000 0.553 104 T N 0.376 114.944 114.554 0.023 0.000 2.771 104 T HA 0.548 4.898 4.350 0.000 0.000 0.291 104 T C 0.296 175.034 174.700 0.065 0.000 0.954 104 T CA -0.213 61.924 62.100 0.061 0.000 1.045 104 T CB 1.521 70.451 68.868 0.103 0.000 0.917 104 T HN 1.052 nan 8.240 nan 0.000 0.484 105 V N 4.797 124.759 119.914 0.079 0.000 2.487 105 V HA 0.517 4.637 4.120 0.000 0.000 0.298 105 V C -0.146 176.042 176.094 0.157 0.000 1.028 105 V CA -0.880 61.477 62.300 0.095 0.000 0.860 105 V CB 1.647 33.509 31.823 0.065 0.000 0.991 105 V HN 0.770 nan 8.190 nan 0.000 0.427 106 K N 2.341 122.879 120.400 0.230 0.000 2.435 106 K HA 0.851 5.171 4.320 0.000 0.000 0.251 106 K C -0.860 176.017 176.600 0.463 0.000 0.954 106 K CA -0.632 55.806 56.287 0.253 0.000 0.820 106 K CB 2.437 34.949 32.500 0.020 0.000 1.292 106 K HN 0.627 nan 8.250 nan 0.000 0.436 107 S N 0.414 116.430 115.700 0.528 0.000 2.570 107 S HA 0.744 5.214 4.470 0.000 0.000 0.270 107 S C -1.579 173.214 174.600 0.322 0.000 1.149 107 S CA -0.563 57.912 58.200 0.459 0.000 0.837 107 S CB 0.924 64.279 63.200 0.259 0.000 1.124 107 S HN 0.872 nan 8.310 nan 0.000 0.465 108 C N 0.901 120.273 119.300 0.119 0.000 3.321 108 C HA 0.893 5.353 4.460 0.000 0.000 0.329 108 C C -1.582 173.445 174.990 0.061 0.000 1.394 108 C CA -0.667 58.422 59.018 0.118 0.000 1.291 108 C CB 0.427 28.140 27.740 -0.045 0.000 1.606 108 C HN 0.673 nan 8.230 nan 0.000 0.463 109 V N 2.250 122.196 119.914 0.053 0.000 2.444 109 V HA 0.867 4.987 4.120 0.000 0.000 0.294 109 V C 0.378 176.436 176.094 -0.059 0.000 1.022 109 V CA 0.494 62.706 62.300 -0.147 0.000 0.850 109 V CB 1.367 32.940 31.823 -0.418 0.000 0.992 109 V HN 1.356 nan 8.190 nan 0.000 0.426 110 T N 0.948 115.516 114.554 0.023 0.000 2.787 110 T HA 0.649 4.999 4.350 0.000 0.000 0.297 110 T C -0.647 174.098 174.700 0.076 0.000 1.221 110 T CA -0.970 61.195 62.100 0.109 0.000 1.006 110 T CB 1.790 70.711 68.868 0.088 0.000 1.328 110 T HN 0.399 nan 8.240 nan 0.000 0.509 111 E N 1.655 121.914 120.200 0.098 0.000 2.415 111 E HA 0.348 4.698 4.350 0.000 0.000 0.262 111 E C 0.034 176.691 176.600 0.094 0.000 1.038 111 E CA 0.210 56.647 56.400 0.063 0.000 0.921 111 E CB 0.121 29.863 29.700 0.069 0.000 0.950 111 E HN 0.622 nan 8.360 nan 0.000 0.438 112 T N 4.213 118.815 114.554 0.080 0.000 2.905 112 T HA -0.023 4.327 4.350 0.000 0.000 0.299 112 T C 0.091 174.863 174.700 0.119 0.000 1.024 112 T CA -0.148 62.037 62.100 0.142 0.000 1.151 112 T CB 0.160 69.072 68.868 0.073 0.000 0.987 112 T HN 0.216 nan 8.240 nan 0.000 0.535 113 Q N 1.825 121.715 119.800 0.150 0.000 2.204 113 Q HA 0.323 4.663 4.340 0.000 0.000 0.254 113 Q C 1.325 177.344 176.000 0.031 0.000 0.981 113 Q CA -0.467 55.341 55.803 0.008 0.000 0.897 113 Q CB 1.254 29.878 28.738 -0.190 0.000 1.273 113 Q HN 0.630 nan 8.270 nan 0.000 0.464 114 T N 0.012 114.567 114.554 0.002 0.000 2.937 114 T HA 0.027 4.377 4.350 0.000 0.000 0.260 114 T C 0.200 174.906 174.700 0.010 0.000 1.051 114 T CA 1.010 63.118 62.100 0.014 0.000 1.141 114 T CB 0.249 69.121 68.868 0.007 0.000 0.879 114 T HN 0.418 nan 8.240 nan 0.000 0.459 115 T N 1.525 116.066 114.554 -0.022 0.000 2.833 115 T HA 0.606 4.956 4.350 0.000 0.000 0.297 115 T C 1.256 175.903 174.700 -0.089 0.000 1.015 115 T CA -0.305 61.782 62.100 -0.023 0.000 0.963 115 T CB 1.574 70.430 68.868 -0.019 0.000 0.955 115 T HN 0.116 nan 8.240 nan 0.000 0.449 116 A N 3.483 126.275 122.820 -0.045 0.000 1.884 116 A HA -0.083 4.237 4.320 0.000 0.000 0.219 116 A C 2.522 179.982 177.584 -0.206 0.000 1.197 116 A CA 2.225 54.173 52.037 -0.148 0.000 0.637 116 A CB -1.052 18.053 19.000 0.175 0.000 0.827 116 A HN 0.931 nan 8.150 nan 0.000 0.450 117 A N -0.489 122.336 122.820 0.009 0.000 2.024 117 A HA 0.130 4.450 4.320 0.000 0.000 0.220 117 A C 2.401 180.020 177.584 0.058 0.000 1.164 117 A CA 2.069 54.167 52.037 0.102 0.000 0.643 117 A CB -0.917 18.128 19.000 0.075 0.000 0.806 117 A HN 1.239 nan 8.150 nan 0.000 0.451 118 A N 0.411 123.197 122.820 -0.055 0.000 2.070 118 A HA -0.034 4.286 4.320 0.000 0.000 0.220 118 A C 2.392 179.905 177.584 -0.117 0.000 1.159 118 A CA 1.908 53.908 52.037 -0.062 0.000 0.656 118 A CB -0.901 18.057 19.000 -0.070 0.000 0.800 118 A HN 1.013 nan 8.150 nan 0.000 0.453 119 S N -0.329 115.188 115.700 -0.305 0.000 2.374 119 S HA -0.212 4.258 4.470 0.000 0.000 0.227 119 S C 1.570 176.001 174.600 -0.282 0.000 1.037 119 S CA 1.549 59.492 58.200 -0.429 0.000 1.024 119 S CB -0.969 61.665 63.200 -0.942 0.000 0.861 119 S HN 0.444 nan 8.310 nan 0.000 0.456 120 F N 2.282 122.174 119.950 -0.096 0.000 2.546 120 F HA 0.075 4.602 4.527 0.000 0.000 0.298 120 F C 2.746 178.525 175.800 -0.034 0.000 1.120 120 F CA 0.852 58.828 58.000 -0.040 0.000 1.456 120 F CB -0.415 38.544 39.000 -0.070 0.000 1.088 120 F HN 0.303 nan 8.300 nan 0.000 0.572 121 Q N -0.416 119.440 119.800 0.093 0.000 2.398 121 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 121 Q C 1.899 177.917 176.000 0.031 0.000 0.932 121 Q CA 1.211 57.045 55.803 0.052 0.000 0.916 121 Q CB 0.297 29.050 28.738 0.024 0.000 1.024 121 Q HN 0.500 nan 8.270 nan 0.000 0.504 122 V N -4.283 115.640 119.914 0.016 0.000 3.556 122 V HA 0.450 4.570 4.120 0.000 0.000 0.287 122 V C 0.756 176.875 176.094 0.041 0.000 1.422 122 V CA -0.165 62.146 62.300 0.019 0.000 1.038 122 V CB 0.004 31.830 31.823 0.005 0.000 0.850 122 V HN 0.058 nan 8.190 nan 0.000 0.437 123 A N 1.067 123.914 122.820 0.045 0.000 2.540 123 A HA 0.433 4.753 4.320 0.000 0.000 0.239 123 A C 0.671 178.334 177.584 0.132 0.000 1.061 123 A CA 0.108 52.209 52.037 0.107 0.000 0.758 123 A CB 0.158 19.209 19.000 0.085 0.000 0.991 123 A HN 0.366 nan 8.150 nan 0.000 0.502 124 L N 1.391 122.735 121.223 0.202 0.000 2.612 124 L HA 0.430 4.770 4.340 0.000 0.000 0.230 124 L C 0.990 177.859 176.870 -0.003 0.000 1.140 124 L CA 1.339 56.243 54.840 0.106 0.000 0.896 124 L CB -1.389 40.728 42.059 0.097 0.000 1.065 124 L HN 0.939 nan 8.230 nan 0.000 0.447 125 A N -1.623 121.205 122.820 0.015 0.000 2.585 125 A HA 0.642 4.962 4.320 0.000 0.000 0.299 125 A C -1.558 176.039 177.584 0.022 0.000 1.047 125 A CA -0.522 51.414 52.037 -0.170 0.000 0.723 125 A CB 0.858 19.444 19.000 -0.690 0.000 1.275 125 A HN -0.240 nan 8.150 nan 0.000 0.408 126 V N 0.882 120.829 119.914 0.054 0.000 2.709 126 V HA 0.760 4.880 4.120 0.000 0.000 0.308 126 V C 0.432 176.613 176.094 0.146 0.000 1.062 126 V CA -0.137 62.268 62.300 0.176 0.000 0.901 126 V CB 1.922 33.894 31.823 0.248 0.000 1.003 126 V HN 1.851 nan 8.190 nan 0.000 0.425 127 A N 2.781 125.721 122.820 0.200 0.000 2.269 127 A HA 0.640 4.960 4.320 0.000 0.000 0.302 127 A C -0.487 177.203 177.584 0.177 0.000 1.266 127 A CA -0.121 52.020 52.037 0.173 0.000 0.894 127 A CB 0.192 19.314 19.000 0.203 0.000 1.147 127 A HN 0.761 nan 8.150 nan 0.000 0.537 128 D N 2.277 122.753 120.400 0.127 0.000 2.492 128 D HA 0.113 4.753 4.640 0.000 0.000 0.248 128 D C 0.610 176.962 176.300 0.087 0.000 1.101 128 D CA -0.458 53.606 54.000 0.106 0.000 0.840 128 D CB 1.092 41.937 40.800 0.074 0.000 1.209 128 D HN 0.528 nan 8.370 nan 0.000 0.524 129 N N 1.723 120.476 118.700 0.089 0.000 2.550 129 N HA -0.154 4.586 4.740 0.000 0.000 0.186 129 N C 0.864 176.405 175.510 0.052 0.000 1.110 129 N CA 0.561 53.655 53.050 0.074 0.000 0.912 129 N CB -0.058 38.475 38.487 0.076 0.000 0.968 129 N HN 0.214 nan 8.380 nan 0.000 0.448 130 S N -1.545 114.183 115.700 0.046 0.000 2.575 130 S HA 0.176 4.646 4.470 0.000 0.000 0.215 130 S C 0.523 175.137 174.600 0.024 0.000 0.966 130 S CA -0.410 57.809 58.200 0.032 0.000 0.911 130 S CB 0.189 63.407 63.200 0.029 0.000 0.780 130 S HN 0.010 nan 8.310 nan 0.000 0.514 131 K N 1.401 121.817 120.400 0.028 0.000 2.168 131 K HA 0.359 4.679 4.320 0.000 0.000 0.239 131 K C 0.328 176.935 176.600 0.013 0.000 0.999 131 K CA -0.771 55.527 56.287 0.018 0.000 0.900 131 K CB 0.493 33.005 32.500 0.020 0.000 1.111 131 K HN -0.049 nan 8.250 nan 0.000 0.452 132 D N 0.398 120.800 120.400 0.003 0.000 2.117 132 D HA -0.087 4.553 4.640 0.000 0.000 0.197 132 D C 0.390 176.685 176.300 -0.008 0.000 0.987 132 D CA 1.417 55.415 54.000 -0.004 0.000 0.829 132 D CB 0.377 41.170 40.800 -0.011 0.000 0.961 132 D HN 0.261 nan 8.370 nan 0.000 0.460 133 V N 0.726 120.635 119.914 -0.009 0.000 2.311 133 V HA 0.268 4.388 4.120 0.000 0.000 0.275 133 V C 0.427 176.528 176.094 0.012 0.000 1.022 133 V CA -0.730 61.561 62.300 -0.015 0.000 0.830 133 V CB 1.551 33.355 31.823 -0.031 0.000 1.012 133 V HN -0.172 nan 8.190 nan 0.000 0.452 134 V N 5.184 125.116 119.914 0.030 0.000 2.346 134 V HA 0.746 4.866 4.120 0.000 0.000 0.320 134 V C 0.671 176.839 176.094 0.124 0.000 1.663 134 V CA 0.857 63.205 62.300 0.080 0.000 1.667 134 V CB -0.649 31.233 31.823 0.100 0.000 1.465 134 V HN 1.243 nan 8.190 nan 0.000 0.524 135 A N 3.251 126.124 122.820 0.089 0.000 2.566 135 A HA 0.986 5.306 4.320 0.000 0.000 0.292 135 A C -0.550 177.072 177.584 0.063 0.000 1.112 135 A CA -0.241 51.867 52.037 0.118 0.000 0.707 135 A CB 2.073 21.106 19.000 0.055 0.000 1.302 135 A HN 1.456 nan 8.150 nan 0.000 0.409 136 A N 0.646 123.506 122.820 0.066 0.000 2.375 136 A HA 0.652 4.972 4.320 0.000 0.000 0.291 136 A C -0.732 176.728 177.584 -0.207 0.000 1.160 136 A CA -0.288 51.694 52.037 -0.092 0.000 0.747 136 A CB 0.685 19.691 19.000 0.011 0.000 1.170 136 A HN 1.367 nan 8.150 nan 0.000 0.458 137 M N 2.600 122.007 119.600 -0.322 0.000 2.238 137 M HA 0.653 5.133 4.480 0.000 0.000 0.350 137 M C -1.944 174.092 176.300 -0.441 0.000 1.138 137 M CA -0.208 54.953 55.300 -0.232 0.000 1.040 137 M CB 0.594 33.124 32.600 -0.117 0.000 1.639 137 M HN 0.501 nan 8.290 nan 0.000 0.451 138 Y N 6.728 127.036 120.300 0.012 0.000 2.915 138 Y HA 0.380 4.930 4.550 0.000 0.000 0.350 138 Y C -1.862 173.999 175.900 -0.064 0.000 1.061 138 Y CA -1.606 56.459 58.100 -0.057 0.000 1.179 138 Y CB 0.069 38.499 38.460 -0.051 0.000 1.180 138 Y HN 0.617 nan 8.280 nan 0.000 0.605 139 P HA -0.108 nan 4.420 nan 0.000 0.221 139 P C 0.486 177.827 177.300 0.068 0.000 1.150 139 P CA 1.510 64.633 63.100 0.038 0.000 0.800 139 P CB 0.811 32.526 31.700 0.023 0.000 0.787 140 E N -1.018 119.188 120.200 0.010 0.000 2.414 140 E HA 0.185 4.535 4.350 0.000 0.000 0.208 140 E C 2.124 178.671 176.600 -0.088 0.000 0.820 140 E CA 0.565 56.967 56.400 0.004 0.000 1.143 140 E CB -0.739 28.960 29.700 -0.003 0.000 1.150 140 E HN 0.028 nan 8.360 nan 0.000 0.540 141 A N 1.094 123.762 122.820 -0.255 0.000 1.929 141 A HA -0.198 4.122 4.320 0.000 0.000 0.221 141 A C 1.539 178.780 177.584 -0.571 0.000 1.211 141 A CA 1.805 53.497 52.037 -0.574 0.000 0.657 141 A CB -0.808 17.543 19.000 -1.082 0.000 0.827 141 A HN 0.252 nan 8.150 nan 0.000 0.462 142 F N -1.133 118.867 119.950 0.082 0.000 2.683 142 F HA 0.287 4.814 4.527 0.000 0.000 0.306 142 F C 0.538 176.398 175.800 0.100 0.000 1.102 142 F CA -0.495 57.543 58.000 0.062 0.000 1.244 142 F CB 0.268 39.280 39.000 0.021 0.000 1.029 142 F HN -0.023 nan 8.300 nan 0.000 0.545 143 K N 1.416 121.939 120.400 0.205 0.000 2.447 143 K HA 0.331 4.651 4.320 0.000 0.000 0.281 143 K C 1.214 177.940 176.600 0.211 0.000 1.031 143 K CA 1.263 57.690 56.287 0.233 0.000 1.019 143 K CB 0.247 32.879 32.500 0.220 0.000 0.918 143 K HN 0.453 nan 8.250 nan 0.000 0.476 144 G N 3.851 112.794 108.800 0.240 0.000 2.284 144 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 144 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 144 G C 0.360 175.357 174.900 0.160 0.000 1.009 144 G CA 0.067 45.281 45.100 0.190 0.000 0.625 144 G HN 0.781 nan 8.290 nan 0.000 0.501 145 I N 1.285 121.954 120.570 0.164 0.000 3.138 145 I HA 0.640 4.810 4.170 0.000 0.000 0.288 145 I C 0.936 177.122 176.117 0.115 0.000 1.148 145 I CA 0.044 61.418 61.300 0.124 0.000 1.315 145 I CB 0.630 38.701 38.000 0.119 0.000 1.426 145 I HN 0.321 nan 8.210 nan 0.000 0.615 146 T N 1.142 115.740 114.554 0.074 0.000 2.902 146 T HA 0.379 4.729 4.350 0.000 0.000 0.280 146 T C 1.044 175.769 174.700 0.043 0.000 0.992 146 T CA -0.806 61.327 62.100 0.057 0.000 1.015 146 T CB 1.559 70.442 68.868 0.025 0.000 1.044 146 T HN 0.673 nan 8.240 nan 0.000 0.520 147 L N 0.192 121.431 121.223 0.027 0.000 2.079 147 L HA -0.097 4.243 4.340 0.000 0.000 0.210 147 L C 3.008 179.870 176.870 -0.013 0.000 1.081 147 L CA 1.861 56.706 54.840 0.009 0.000 0.752 147 L CB -0.579 41.448 42.059 -0.053 0.000 0.896 147 L HN 0.910 nan 8.230 nan 0.000 0.433 148 E N -0.007 120.178 120.200 -0.024 0.000 2.085 148 E HA -0.278 4.072 4.350 0.000 0.000 0.194 148 E C 2.181 178.766 176.600 -0.024 0.000 0.994 148 E CA 1.420 57.801 56.400 -0.032 0.000 0.801 148 E CB 0.045 29.727 29.700 -0.031 0.000 0.743 148 E HN 0.536 nan 8.360 nan 0.000 0.453 149 Q N 0.152 119.945 119.800 -0.012 0.000 2.119 149 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 149 Q C 2.436 178.414 176.000 -0.036 0.000 0.972 149 Q CA 1.080 56.876 55.803 -0.013 0.000 0.847 149 Q CB -0.126 28.617 28.738 0.009 0.000 0.903 149 Q HN 0.335 nan 8.270 nan 0.000 0.433 150 L N 0.612 121.813 121.223 -0.037 0.000 2.012 150 L HA -0.194 4.146 4.340 0.000 0.000 0.210 150 L C 2.225 179.037 176.870 -0.097 0.000 1.073 150 L CA 1.917 56.700 54.840 -0.095 0.000 0.748 150 L CB -0.387 41.644 42.059 -0.046 0.000 0.891 150 L HN 0.144 nan 8.230 nan 0.000 0.431 151 A N -0.814 121.980 122.820 -0.043 0.000 1.968 151 A HA 0.046 4.366 4.320 0.000 0.000 0.217 151 A C 2.326 179.877 177.584 -0.054 0.000 1.169 151 A CA 1.374 53.389 52.037 -0.036 0.000 0.638 151 A CB -0.822 18.162 19.000 -0.027 0.000 0.812 151 A HN 0.589 nan 8.150 nan 0.000 0.446 152 A N -0.383 122.406 122.820 -0.051 0.000 1.935 152 A HA 0.023 4.343 4.320 0.000 0.000 0.214 152 A C 1.582 179.139 177.584 -0.045 0.000 1.178 152 A CA 1.468 53.479 52.037 -0.043 0.000 0.640 152 A CB -0.124 18.857 19.000 -0.032 0.000 0.825 152 A HN 0.392 nan 8.150 nan 0.000 0.447 153 D N -0.598 119.769 120.400 -0.055 0.000 2.338 153 D HA 0.200 4.840 4.640 0.000 0.000 0.208 153 D C 0.531 176.786 176.300 -0.074 0.000 0.997 153 D CA 0.331 54.303 54.000 -0.048 0.000 0.880 153 D CB 0.129 40.912 40.800 -0.029 0.000 0.980 153 D HN 0.358 nan 8.370 nan 0.000 0.509 154 L N 0.128 121.265 121.223 -0.144 0.000 2.352 154 L HA 0.515 4.855 4.340 0.000 0.000 0.269 154 L C 0.141 176.900 176.870 -0.184 0.000 1.034 154 L CA -0.342 54.375 54.840 -0.205 0.000 0.806 154 L CB 1.941 43.741 42.059 -0.432 0.000 1.244 154 L HN -0.297 nan 8.230 nan 0.000 0.447 155 T N 1.222 115.657 114.554 -0.198 0.000 2.903 155 T HA 0.572 4.922 4.350 0.000 0.000 0.299 155 T C -0.539 173.891 174.700 -0.451 0.000 1.093 155 T CA -0.455 61.445 62.100 -0.334 0.000 1.002 155 T CB 2.058 70.671 68.868 -0.425 0.000 1.127 155 T HN 0.267 nan 8.240 nan 0.000 0.488 156 I N 2.254 122.526 120.570 -0.496 0.000 2.392 156 I HA 0.432 4.602 4.170 0.000 0.000 0.295 156 I C -1.085 174.694 176.117 -0.564 0.000 0.985 156 I CA -0.725 60.350 61.300 -0.375 0.000 1.221 156 I CB 0.965 38.830 38.000 -0.224 0.000 1.366 156 I HN 0.586 nan 8.210 nan 0.000 0.467 157 Y N 6.142 126.393 120.300 -0.082 0.000 2.393 157 Y HA 0.577 5.127 4.550 0.000 0.000 0.341 157 Y C -0.537 175.434 175.900 0.120 0.000 0.988 157 Y CA -0.871 57.212 58.100 -0.028 0.000 1.078 157 Y CB 1.924 40.283 38.460 -0.169 0.000 1.203 157 Y HN 0.334 nan 8.280 nan 0.000 0.453 158 L N 4.820 126.244 121.223 0.335 0.000 2.381 158 L HA 0.540 4.880 4.340 0.000 0.000 0.274 158 L C -1.875 175.231 176.870 0.392 0.000 0.988 158 L CA -0.974 54.069 54.840 0.338 0.000 0.824 158 L CB 1.180 43.332 42.059 0.156 0.000 1.263 158 L HN 0.614 nan 8.230 nan 0.000 0.410 159 Y N 3.657 124.108 120.300 0.251 0.000 2.462 159 Y HA 0.767 5.317 4.550 0.000 0.000 0.346 159 Y C -0.998 174.916 175.900 0.022 0.000 0.976 159 Y CA -0.414 57.740 58.100 0.090 0.000 1.044 159 Y CB 2.076 40.474 38.460 -0.103 0.000 1.230 159 Y HN 0.673 nan 8.280 nan 0.000 0.455 160 S N 2.425 117.602 115.700 -0.871 0.000 2.575 160 S HA 0.292 4.762 4.470 0.000 0.000 0.278 160 S C 0.299 174.365 174.600 -0.890 0.000 1.139 160 S CA -0.090 57.725 58.200 -0.643 0.000 0.954 160 S CB 1.100 64.140 63.200 -0.267 0.000 1.054 160 S HN 0.950 nan 8.310 nan 0.000 0.483 161 S N 3.315 118.702 115.700 -0.521 0.000 2.447 161 S HA 0.256 4.726 4.470 0.000 0.000 0.233 161 S C 0.846 175.341 174.600 -0.175 0.000 1.006 161 S CA 0.475 58.516 58.200 -0.265 0.000 0.957 161 S CB -0.282 62.901 63.200 -0.028 0.000 0.773 161 S HN 1.042 nan 8.310 nan 0.000 0.507 162 A N 1.049 123.773 122.820 -0.160 0.000 2.299 162 A HA 0.862 5.182 4.320 0.000 0.000 0.332 162 A C 0.268 177.788 177.584 -0.108 0.000 1.131 162 A CA -0.478 51.500 52.037 -0.099 0.000 0.844 162 A CB 0.715 19.677 19.000 -0.063 0.000 1.251 162 A HN 0.768 nan 8.150 nan 0.000 0.486 163 A N 0.241 123.019 122.820 -0.071 0.000 2.483 163 A HA 0.538 4.858 4.320 0.000 0.000 0.238 163 A C -0.227 177.325 177.584 -0.053 0.000 1.070 163 A CA 0.200 52.202 52.037 -0.059 0.000 0.770 163 A CB -0.206 18.772 19.000 -0.037 0.000 1.008 163 A HN 0.784 nan 8.150 nan 0.000 0.497 164 L N 1.320 122.514 121.223 -0.048 0.000 2.346 164 L HA 0.444 4.784 4.340 0.000 0.000 0.274 164 L C 0.066 176.922 176.870 -0.024 0.000 1.007 164 L CA -0.500 54.318 54.840 -0.036 0.000 0.818 164 L CB 2.361 44.397 42.059 -0.038 0.000 1.284 164 L HN 0.738 nan 8.230 nan 0.000 0.424 165 T N 1.226 115.770 114.554 -0.018 0.000 2.875 165 T HA 0.144 4.494 4.350 0.000 0.000 0.284 165 T C -0.090 174.602 174.700 -0.013 0.000 0.995 165 T CA -0.529 61.563 62.100 -0.014 0.000 1.060 165 T CB 1.500 70.362 68.868 -0.010 0.000 0.967 165 T HN 0.394 nan 8.240 nan 0.000 0.476 166 E N 1.203 121.396 120.200 -0.012 0.000 2.652 166 E HA 0.052 4.402 4.350 0.000 0.000 0.255 166 E C 1.303 177.895 176.600 -0.014 0.000 0.952 166 E CA 1.369 57.761 56.400 -0.014 0.000 0.947 166 E CB 0.068 29.761 29.700 -0.013 0.000 0.912 166 E HN 1.024 nan 8.360 nan 0.000 0.489 167 G N 5.127 113.915 108.800 -0.019 0.000 2.176 167 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 167 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 167 G C 0.795 175.687 174.900 -0.013 0.000 0.979 167 G CA 0.435 45.524 45.100 -0.019 0.000 0.641 167 G HN 0.593 nan 8.290 nan 0.000 0.530 168 D N -0.276 120.118 120.400 -0.010 0.000 2.218 168 D HA 0.133 4.773 4.640 0.000 0.000 0.204 168 D C 1.191 177.492 176.300 0.002 0.000 0.976 168 D CA 1.511 55.509 54.000 -0.003 0.000 0.853 168 D CB 0.207 41.003 40.800 -0.006 0.000 0.939 168 D HN 0.426 nan 8.370 nan 0.000 0.481 169 V N 1.451 121.360 119.914 -0.008 0.000 2.638 169 V HA 0.259 4.379 4.120 0.000 0.000 0.306 169 V C -0.430 175.637 176.094 -0.044 0.000 1.052 169 V CA -0.848 61.448 62.300 -0.006 0.000 0.885 169 V CB 2.738 34.563 31.823 0.004 0.000 0.999 169 V HN -0.129 nan 8.190 nan 0.000 0.424 170 I N 4.901 125.432 120.570 -0.065 0.000 2.339 170 I HA 0.394 4.564 4.170 0.000 0.000 0.290 170 I C 0.011 175.965 176.117 -0.272 0.000 0.994 170 I CA -0.571 60.620 61.300 -0.182 0.000 1.191 170 I CB 1.730 39.603 38.000 -0.213 0.000 1.343 170 I HN 0.254 nan 8.210 nan 0.000 0.458 171 V N 6.769 126.498 119.914 -0.308 0.000 2.432 171 V HA 0.257 4.377 4.120 0.000 0.000 0.275 171 V C 0.180 175.935 176.094 -0.566 0.000 1.043 171 V CA -0.528 61.583 62.300 -0.314 0.000 0.925 171 V CB 0.771 32.477 31.823 -0.196 0.000 0.985 171 V HN 0.535 nan 8.190 nan 0.000 0.466 172 H N 4.951 123.644 119.070 -0.627 0.000 2.476 172 H HA 0.491 5.047 4.556 0.000 0.000 0.328 172 H C -0.878 174.086 175.328 -0.606 0.000 1.073 172 H CA -0.624 54.931 56.048 -0.823 0.000 1.229 172 H CB 2.239 30.913 29.762 -1.814 0.000 1.432 172 H HN 0.395 nan 8.280 nan 0.000 0.477 173 L N 3.986 124.918 121.223 -0.486 0.000 2.349 173 L HA 0.280 4.620 4.340 0.000 0.000 0.278 173 L C -0.430 176.129 176.870 -0.518 0.000 0.996 173 L CA -0.378 54.147 54.840 -0.526 0.000 0.825 173 L CB 1.346 42.911 42.059 -0.825 0.000 1.243 173 L HN 0.557 nan 8.230 nan 0.000 0.412 174 E N 5.180 125.250 120.200 -0.217 0.000 2.155 174 E HA 0.488 4.838 4.350 0.000 0.000 0.264 174 E C -1.313 175.247 176.600 -0.066 0.000 0.886 174 E CA -0.766 55.579 56.400 -0.093 0.000 0.752 174 E CB 2.477 32.225 29.700 0.080 0.000 1.133 174 E HN 0.317 nan 8.360 nan 0.000 0.414 175 V N 2.736 122.637 119.914 -0.022 0.000 2.409 175 V HA 0.179 4.299 4.120 0.000 0.000 0.291 175 V C 0.114 176.336 176.094 0.214 0.000 1.020 175 V CA -0.748 61.616 62.300 0.106 0.000 0.848 175 V CB 1.594 33.525 31.823 0.179 0.000 0.990 175 V HN 0.668 nan 8.190 nan 0.000 0.430 176 E N 5.935 126.203 120.200 0.113 0.000 2.259 176 E HA 0.433 4.783 4.350 0.000 0.000 0.281 176 E C -0.877 175.864 176.600 0.236 0.000 1.027 176 E CA -0.379 56.046 56.400 0.043 0.000 0.838 176 E CB 0.692 30.281 29.700 -0.184 0.000 1.066 176 E HN 0.949 nan 8.360 nan 0.000 0.401 177 H N 0.701 119.949 119.070 0.296 0.000 2.990 177 H HA 0.281 4.837 4.556 0.000 0.000 0.336 177 H C -0.547 174.800 175.328 0.032 0.000 1.306 177 H CA -0.813 55.396 56.048 0.268 0.000 1.118 177 H CB 0.492 30.342 29.762 0.146 0.000 1.856 177 H HN 0.335 nan 8.280 nan 0.000 0.538 178 V N 0.020 119.774 119.914 -0.268 0.000 2.843 178 V HA 0.284 4.404 4.120 0.000 0.000 0.305 178 V C 0.714 176.747 176.094 -0.102 0.000 1.065 178 V CA -0.715 61.254 62.300 -0.552 0.000 1.116 178 V CB 0.136 31.670 31.823 -0.481 0.000 0.968 178 V HN 0.701 nan 8.190 nan 0.000 0.487 179 R N 3.855 124.284 120.500 -0.118 0.000 2.585 179 R HA 0.188 4.528 4.340 0.000 0.000 0.275 179 R C -2.293 174.045 176.300 0.063 0.000 1.018 179 R CA -0.982 55.120 56.100 0.003 0.000 1.072 179 R CB 0.079 30.377 30.300 -0.004 0.000 0.953 179 R HN 0.645 nan 8.270 nan 0.000 0.419 180 P HA -0.003 nan 4.420 nan 0.000 0.274 180 P C 0.719 178.075 177.300 0.093 0.000 1.291 180 P CA 0.086 63.251 63.100 0.108 0.000 0.815 180 P CB 0.900 32.669 31.700 0.115 0.000 0.897 181 T N 0.129 114.737 114.554 0.089 0.000 2.708 181 T HA -0.241 4.109 4.350 0.000 0.000 0.266 181 T C 1.635 176.433 174.700 0.163 0.000 1.037 181 T CA 0.908 63.062 62.100 0.091 0.000 1.146 181 T CB -1.438 67.470 68.868 0.068 0.000 0.865 181 T HN 0.260 nan 8.240 nan 0.000 0.435 182 F N 2.189 122.129 119.950 -0.017 0.000 2.346 182 F HA -0.107 4.420 4.527 0.000 0.000 0.301 182 F C 0.778 176.558 175.800 -0.033 0.000 1.070 182 F CA 0.674 58.661 58.000 -0.021 0.000 1.407 182 F CB 0.076 39.063 39.000 -0.023 0.000 1.072 182 F HN 0.184 nan 8.300 nan 0.000 0.543 183 D N 0.272 120.700 120.400 0.047 0.000 3.058 183 D HA 0.056 4.696 4.640 0.000 0.000 0.272 183 D C -0.175 176.070 176.300 -0.092 0.000 1.350 183 D CA 0.218 54.169 54.000 -0.080 0.000 0.863 183 D CB -0.004 40.765 40.800 -0.051 0.000 1.064 183 D HN 0.322 nan 8.370 nan 0.000 0.488 184 D N 0.049 120.401 120.400 -0.081 0.000 2.563 184 D HA 0.048 4.688 4.640 0.000 0.000 0.237 184 D C 0.276 176.510 176.300 -0.111 0.000 1.282 184 D CA 0.152 54.103 54.000 -0.081 0.000 0.816 184 D CB 0.918 41.706 40.800 -0.021 0.000 1.066 184 D HN 0.135 nan 8.370 nan 0.000 0.501 185 S N -1.167 114.430 115.700 -0.172 0.000 2.588 185 S HA 0.558 5.028 4.470 0.000 0.000 0.269 185 S C -0.708 173.748 174.600 -0.241 0.000 1.157 185 S CA -0.852 57.257 58.200 -0.152 0.000 0.824 185 S CB 1.264 64.452 63.200 -0.020 0.000 1.126 185 S HN -0.138 nan 8.310 nan 0.000 0.464 186 F N 1.471 121.377 119.950 -0.074 0.000 2.378 186 F HA 0.478 5.005 4.527 0.000 0.000 0.319 186 F C 1.523 177.252 175.800 -0.117 0.000 1.155 186 F CA -0.156 57.791 58.000 -0.088 0.000 1.157 186 F CB 0.703 39.672 39.000 -0.052 0.000 1.252 186 F HN 0.561 nan 8.300 nan 0.000 0.550 187 T N 2.664 117.274 114.554 0.093 0.000 2.901 187 T HA 0.199 4.549 4.350 0.000 0.000 0.301 187 T C -2.261 172.465 174.700 0.043 0.000 1.012 187 T CA -0.925 61.167 62.100 -0.013 0.000 1.135 187 T CB 0.371 69.218 68.868 -0.035 0.000 0.936 187 T HN 0.189 nan 8.240 nan 0.000 0.539 188 P HA 0.039 nan 4.420 nan 0.000 0.263 188 P C 1.162 178.490 177.300 0.047 0.000 1.195 188 P CA -0.248 62.883 63.100 0.052 0.000 0.762 188 P CB 0.375 32.109 31.700 0.057 0.000 0.799 189 V N 1.233 121.180 119.914 0.055 0.000 2.867 189 V HA -0.125 3.995 4.120 0.000 0.000 0.260 189 V C 0.587 176.758 176.094 0.128 0.000 1.099 189 V CA 1.118 63.453 62.300 0.059 0.000 1.122 189 V CB -1.443 30.401 31.823 0.034 0.000 0.708 189 V HN 0.451 nan 8.190 nan 0.000 0.490 190 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 190 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 190 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 190 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758