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 3f4a_1_A DATA FIRST_RESID 5 DATA SEQUENCE SITNVKYLDP TELHRWXQEG HTTTLREPFQ VVDVRGSDYX GGHIKDGWHY DATA SEQUENCE AYSRLKQDPE YLRELKHRLL EKQADGRGAL NVIFHCXLSQ QRGPSAAXLL DATA SEQUENCE LRSLDTAELS RCRLWVLRGG FSRWQSVYGD DESVTAGYLP DLWR 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.589 174.600 -0.018 0.000 1.055 5 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 5 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 6 I N -1.099 119.456 120.570 -0.025 0.000 3.436 6 I HA 0.901 5.071 4.170 0.000 0.000 0.296 6 I C 0.256 176.344 176.117 -0.048 0.000 1.143 6 I CA -0.814 60.468 61.300 -0.031 0.000 1.009 6 I CB 0.486 38.469 38.000 -0.029 0.000 1.301 6 I HN 0.832 nan 8.210 nan 0.000 0.503 7 T N -0.096 114.420 114.554 -0.064 0.000 2.922 7 T HA 0.430 4.780 4.350 0.000 0.000 0.285 7 T C 0.229 174.858 174.700 -0.117 0.000 1.005 7 T CA -0.323 61.724 62.100 -0.088 0.000 1.061 7 T CB 0.806 69.613 68.868 -0.101 0.000 1.007 7 T HN 0.841 nan 8.240 nan 0.000 0.502 8 N N -0.056 118.571 118.700 -0.122 0.000 2.214 8 N HA 0.273 5.013 4.740 0.000 0.000 0.214 8 N C -0.671 174.729 175.510 -0.183 0.000 1.132 8 N CA -0.485 52.481 53.050 -0.141 0.000 0.856 8 N CB 0.386 38.814 38.487 -0.097 0.000 1.020 8 N HN 0.436 nan 8.380 nan 0.000 0.509 9 V N -0.126 119.665 119.914 -0.205 0.000 2.760 9 V HA 0.457 4.577 4.120 0.000 0.000 0.309 9 V C -0.555 175.363 176.094 -0.294 0.000 1.077 9 V CA -0.864 61.291 62.300 -0.242 0.000 0.910 9 V CB 2.287 34.002 31.823 -0.179 0.000 1.008 9 V HN 0.071 nan 8.190 nan 0.000 0.424 10 K N 2.072 122.265 120.400 -0.344 0.000 2.433 10 K HA 0.675 4.995 4.320 0.000 0.000 0.252 10 K C -1.689 174.924 176.600 0.022 0.000 1.015 10 K CA -0.959 55.179 56.287 -0.247 0.000 0.860 10 K CB 2.418 34.756 32.500 -0.270 0.000 1.359 10 K HN 0.492 nan 8.250 nan 0.000 0.452 11 Y N 0.891 121.352 120.300 0.268 0.000 2.309 11 Y HA 0.328 4.878 4.550 0.000 0.000 0.327 11 Y C -0.072 176.073 175.900 0.409 0.000 1.172 11 Y CA -0.592 57.689 58.100 0.303 0.000 1.280 11 Y CB 0.571 39.130 38.460 0.165 0.000 1.234 11 Y HN 0.261 nan 8.280 nan 0.000 0.512 12 L N 3.165 124.645 121.223 0.429 0.000 2.362 12 L HA 0.472 4.812 4.340 0.000 0.000 0.275 12 L C -0.987 175.849 176.870 -0.057 0.000 0.998 12 L CA -0.599 54.230 54.840 -0.017 0.000 0.820 12 L CB 1.326 43.146 42.059 -0.398 0.000 1.270 12 L HN 0.543 nan 8.230 nan 0.000 0.415 13 D N 5.873 126.191 120.400 -0.137 0.000 2.302 13 D HA 0.287 4.927 4.640 0.000 0.000 0.248 13 D C -1.672 174.553 176.300 -0.125 0.000 1.094 13 D CA -1.241 52.695 54.000 -0.107 0.000 0.897 13 D CB 1.497 42.237 40.800 -0.100 0.000 1.200 13 D HN 0.362 nan 8.370 nan 0.000 0.429 14 P HA -0.208 nan 4.420 nan 0.000 0.217 14 P C 1.217 178.580 177.300 0.105 0.000 1.151 14 P CA 1.683 64.879 63.100 0.160 0.000 0.849 14 P CB -0.067 31.719 31.700 0.144 0.000 0.787 15 T N -3.095 111.448 114.554 -0.019 0.000 2.833 15 T HA -0.147 4.203 4.350 0.000 0.000 0.269 15 T C 1.606 176.220 174.700 -0.145 0.000 1.054 15 T CA 1.212 63.288 62.100 -0.039 0.000 1.135 15 T CB -0.787 68.036 68.868 -0.074 0.000 0.869 15 T HN 0.267 nan 8.240 nan 0.000 0.466 16 E N 0.822 120.844 120.200 -0.296 0.000 2.051 16 E HA 0.081 4.431 4.350 0.000 0.000 0.189 16 E C 2.119 178.159 176.600 -0.934 0.000 0.979 16 E CA 0.687 56.742 56.400 -0.575 0.000 0.803 16 E CB -0.292 28.977 29.700 -0.719 0.000 0.761 16 E HN 0.291 nan 8.360 nan 0.000 0.451 17 L N 1.577 122.317 121.223 -0.804 0.000 2.012 17 L HA -0.234 4.106 4.340 0.000 0.000 0.210 17 L C 2.333 179.006 176.870 -0.328 0.000 1.073 17 L CA 1.981 56.394 54.840 -0.712 0.000 0.748 17 L CB -0.758 41.093 42.059 -0.347 0.000 0.891 17 L HN 0.256 nan 8.230 nan 0.000 0.431 18 H N 0.064 119.005 119.070 -0.215 0.000 2.319 18 H HA -0.245 4.312 4.556 0.000 0.000 0.299 18 H C 2.449 177.632 175.328 -0.241 0.000 1.092 18 H CA 2.231 58.099 56.048 -0.299 0.000 1.302 18 H CB 0.115 29.404 29.762 -0.788 0.000 1.373 18 H HN 0.382 nan 8.280 nan 0.000 0.497 19 R N -0.385 120.041 120.500 -0.123 0.000 2.091 19 R HA -0.137 4.203 4.340 0.000 0.000 0.238 19 R C 0.673 176.980 176.300 0.012 0.000 1.136 19 R CA 1.063 57.132 56.100 -0.051 0.000 0.959 19 R CB -0.170 30.131 30.300 0.002 0.000 0.856 19 R HN 0.119 nan 8.270 nan 0.000 0.437 23 E N 0.550 120.673 120.200 -0.129 0.000 2.318 23 E HA 0.192 4.542 4.350 0.000 0.000 0.193 23 E C 0.900 177.206 176.600 -0.490 0.000 0.998 23 E CA 0.741 57.000 56.400 -0.236 0.000 0.859 23 E CB 0.571 30.156 29.700 -0.193 0.000 0.812 23 E HN 0.488 nan 8.360 nan 0.000 0.492 24 G N 1.718 110.348 108.800 -0.283 0.000 2.176 24 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 24 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 24 G C -0.022 174.834 174.900 -0.073 0.000 0.986 24 G CA 0.451 45.445 45.100 -0.178 0.000 0.643 24 G HN 0.508 nan 8.290 nan 0.000 0.522 25 H N -2.087 117.115 119.070 0.220 0.000 2.935 25 H HA 0.637 5.193 4.556 0.000 0.000 0.297 25 H C 0.066 175.296 175.328 -0.163 0.000 1.423 25 H CA -0.249 55.859 56.048 0.101 0.000 1.161 25 H CB -0.174 29.571 29.762 -0.028 0.000 1.841 25 H HN 0.656 nan 8.280 nan 0.000 0.506 26 T N -1.631 112.716 114.554 -0.344 0.000 2.855 26 T HA 0.098 4.448 4.350 0.000 0.000 0.314 26 T C 0.678 175.252 174.700 -0.211 0.000 1.077 26 T CA 0.459 61.957 62.100 -1.004 0.000 1.095 26 T CB 0.801 68.991 68.868 -1.130 0.000 0.987 26 T HN 0.690 nan 8.240 nan 0.000 0.546 27 T N 1.619 116.120 114.554 -0.088 0.000 2.809 27 T HA -0.059 4.291 4.350 0.000 0.000 0.260 27 T C 2.363 177.094 174.700 0.052 0.000 1.039 27 T CA 1.675 63.834 62.100 0.098 0.000 1.141 27 T CB -0.747 68.215 68.868 0.156 0.000 0.869 27 T HN 0.946 nan 8.240 nan 0.000 0.437 28 T N 1.169 115.739 114.554 0.027 0.000 2.809 28 T HA 0.160 4.510 4.350 0.000 0.000 0.260 28 T C 1.839 176.524 174.700 -0.025 0.000 1.039 28 T CA 0.686 62.795 62.100 0.016 0.000 1.141 28 T CB -0.407 68.486 68.868 0.042 0.000 0.869 28 T HN 0.217 nan 8.240 nan 0.000 0.437 29 L N -0.193 120.998 121.223 -0.054 0.000 2.616 29 L HA 0.364 4.704 4.340 0.000 0.000 0.229 29 L C 0.364 177.158 176.870 -0.127 0.000 1.110 29 L CA -0.320 54.477 54.840 -0.072 0.000 0.884 29 L CB 0.069 42.102 42.059 -0.045 0.000 1.115 29 L HN 0.124 nan 8.230 nan 0.000 0.481 30 R N 0.672 121.071 120.500 -0.168 0.000 3.531 30 R HA -0.154 4.186 4.340 0.000 0.000 0.280 30 R C -0.256 175.932 176.300 -0.187 0.000 1.130 30 R CA 0.530 56.444 56.100 -0.310 0.000 0.757 30 R CB -2.516 27.488 30.300 -0.495 0.000 1.218 30 R HN 0.492 nan 8.270 nan 0.000 0.454 31 E N 1.569 121.685 120.200 -0.139 0.000 2.319 31 E HA 0.287 4.637 4.350 0.000 0.000 0.268 31 E C -1.890 174.677 176.600 -0.055 0.000 1.050 31 E CA -1.817 54.522 56.400 -0.101 0.000 0.878 31 E CB 0.846 30.482 29.700 -0.106 0.000 1.066 31 E HN -0.002 nan 8.360 nan 0.000 0.406 32 P HA 0.081 nan 4.420 nan 0.000 0.274 32 P C -0.977 176.310 177.300 -0.020 0.000 1.237 32 P CA 0.057 63.105 63.100 -0.086 0.000 0.793 32 P CB 0.352 31.987 31.700 -0.108 0.000 0.977 33 F N -2.082 117.817 119.950 -0.085 0.000 2.643 33 F HA 0.789 5.317 4.527 0.000 0.000 0.314 33 F C -1.061 174.671 175.800 -0.114 0.000 1.096 33 F CA -1.334 56.638 58.000 -0.045 0.000 0.953 33 F CB 1.637 40.681 39.000 0.073 0.000 1.345 33 F HN 0.168 nan 8.300 nan 0.000 0.468 34 Q N 1.839 121.646 119.800 0.012 0.000 2.263 34 Q HA 0.549 4.889 4.340 0.000 0.000 0.262 34 Q C -2.116 173.741 176.000 -0.238 0.000 0.984 34 Q CA -0.560 55.043 55.803 -0.332 0.000 0.813 34 Q CB 2.205 30.515 28.738 -0.713 0.000 1.299 34 Q HN 0.791 nan 8.270 nan 0.000 0.428 35 V N 3.972 123.777 119.914 -0.183 0.000 2.583 35 V HA 0.518 4.638 4.120 0.000 0.000 0.287 35 V C -0.337 175.634 176.094 -0.205 0.000 1.051 35 V CA -0.420 61.818 62.300 -0.103 0.000 1.010 35 V CB 1.518 33.346 31.823 0.009 0.000 0.988 35 V HN 0.631 nan 8.190 nan 0.000 0.478 36 V N 3.980 123.775 119.914 -0.197 0.000 2.409 36 V HA 0.345 4.465 4.120 0.000 0.000 0.290 36 V C -0.422 175.631 176.094 -0.068 0.000 1.017 36 V CA -0.663 61.558 62.300 -0.132 0.000 0.841 36 V CB 1.698 33.264 31.823 -0.430 0.000 1.003 36 V HN 0.885 nan 8.190 nan 0.000 0.426 37 D N 3.917 124.317 120.400 0.002 0.000 2.280 37 D HA 0.283 4.923 4.640 0.000 0.000 0.243 37 D C 0.601 176.982 176.300 0.136 0.000 1.129 37 D CA -0.213 53.665 54.000 -0.204 0.000 0.848 37 D CB 2.157 42.966 40.800 0.015 0.000 1.107 37 D HN 0.449 nan 8.370 nan 0.000 0.471 38 V N 1.873 121.860 119.914 0.121 0.000 3.271 38 V HA 0.385 4.505 4.120 0.000 0.000 0.327 38 V C 0.788 177.054 176.094 0.287 0.000 1.389 38 V CA -0.570 61.899 62.300 0.281 0.000 1.156 38 V CB -0.630 31.394 31.823 0.335 0.000 1.103 38 V HN 0.281 nan 8.190 nan 0.000 0.453 39 R N 0.723 121.387 120.500 0.273 0.000 2.623 39 R HA 0.433 4.773 4.340 0.000 0.000 0.271 39 R C 1.281 177.786 176.300 0.343 0.000 1.043 39 R CA 0.754 57.030 56.100 0.294 0.000 1.083 39 R CB 1.062 31.546 30.300 0.306 0.000 0.974 39 R HN 0.500 nan 8.270 nan 0.000 0.436 40 G N 0.028 108.983 108.800 0.258 0.000 2.534 40 G HA2 -0.145 3.815 3.960 0.000 0.000 0.224 40 G HA3 -0.145 3.815 3.960 0.000 0.000 0.224 40 G C 1.056 176.070 174.900 0.189 0.000 1.822 40 G CA 0.313 45.536 45.100 0.206 0.000 0.805 40 G HN 0.596 nan 8.290 nan 0.000 0.649 41 S N 1.135 116.918 115.700 0.139 0.000 2.474 41 S HA -0.071 4.399 4.470 0.000 0.000 0.235 41 S C 1.154 175.820 174.600 0.110 0.000 0.997 41 S CA 1.754 60.018 58.200 0.107 0.000 0.949 41 S CB -0.127 63.118 63.200 0.074 0.000 0.766 41 S HN 0.462 nan 8.310 nan 0.000 0.517 42 D N -0.652 119.830 120.400 0.136 0.000 2.559 42 D HA 0.162 4.802 4.640 0.000 0.000 0.234 42 D C 0.014 176.396 176.300 0.136 0.000 1.226 42 D CA -0.774 53.288 54.000 0.103 0.000 0.830 42 D CB -0.827 40.027 40.800 0.090 0.000 1.028 42 D HN 0.460 nan 8.370 nan 0.000 0.492 46 G N 0.567 109.460 108.800 0.155 0.000 2.379 46 G HA2 0.528 4.488 3.960 0.000 0.000 0.609 46 G HA3 0.528 4.488 3.960 0.000 0.000 0.609 46 G C -0.979 173.632 174.900 -0.483 0.000 1.484 46 G CA -0.155 45.026 45.100 0.134 0.000 0.921 46 G HN 1.360 nan 8.290 nan 0.000 0.658 47 H N -0.210 118.634 119.070 -0.378 0.000 2.990 47 H HA 0.639 5.195 4.556 0.000 0.000 0.343 47 H C -0.493 174.807 175.328 -0.048 0.000 1.270 47 H CA -1.139 54.546 56.048 -0.605 0.000 1.118 47 H CB 1.339 30.812 29.762 -0.481 0.000 1.861 47 H HN 0.583 nan 8.280 nan 0.000 0.544 48 I N 1.609 122.226 120.570 0.079 0.000 2.556 48 I HA 0.022 4.192 4.170 0.000 0.000 0.284 48 I C 0.926 177.093 176.117 0.083 0.000 1.114 48 I CA -0.138 61.130 61.300 -0.053 0.000 1.418 48 I CB 0.557 38.312 38.000 -0.408 0.000 1.394 48 I HN 0.361 nan 8.210 nan 0.000 0.552 49 K N 6.248 126.696 120.400 0.080 0.000 2.448 49 K HA -0.063 4.257 4.320 0.000 0.000 0.278 49 K C 0.014 176.692 176.600 0.130 0.000 1.009 49 K CA 0.283 56.642 56.287 0.120 0.000 0.995 49 K CB 0.334 32.897 32.500 0.104 0.000 0.917 49 K HN 0.695 nan 8.250 nan 0.000 0.481 50 D N 0.843 121.345 120.400 0.170 0.000 2.911 50 D HA -0.137 4.503 4.640 0.000 0.000 0.199 50 D C 0.365 176.744 176.300 0.133 0.000 1.041 50 D CA 1.446 55.537 54.000 0.151 0.000 1.013 50 D CB -1.466 39.385 40.800 0.084 0.000 1.093 50 D HN 0.760 nan 8.370 nan 0.000 0.431 51 G N -0.919 107.972 108.800 0.153 0.000 2.634 51 G HA2 0.330 4.290 3.960 0.000 0.000 0.255 51 G HA3 0.330 4.290 3.960 0.000 0.000 0.255 51 G C -0.235 174.851 174.900 0.309 0.000 1.205 51 G CA -0.282 44.880 45.100 0.103 0.000 0.884 51 G HN 0.016 nan 8.290 nan 0.000 0.549 52 W N -0.882 120.493 121.300 0.124 0.000 2.570 52 W HA 0.404 5.064 4.660 -0.000 0.000 0.337 52 W C -0.008 176.621 176.519 0.183 0.000 1.067 52 W CA -1.200 56.237 57.345 0.153 0.000 1.229 52 W CB 0.644 30.250 29.460 0.243 0.000 1.355 52 W HN 0.522 nan 8.180 nan 0.000 0.555 53 H N 2.332 121.477 119.070 0.124 0.000 2.623 53 H HA 0.301 4.857 4.556 0.000 0.000 0.299 53 H C -1.569 173.628 175.328 -0.218 0.000 1.052 53 H CA -0.452 55.538 56.048 -0.097 0.000 1.231 53 H CB 0.444 29.940 29.762 -0.444 0.000 1.389 53 H HN 0.386 nan 8.280 nan 0.000 0.469 54 Y N 3.415 123.711 120.300 -0.007 0.000 2.526 54 Y HA 0.315 4.865 4.550 -0.000 0.000 0.328 54 Y C 0.091 176.026 175.900 0.059 0.000 0.995 54 Y CA -0.694 57.350 58.100 -0.092 0.000 1.304 54 Y CB 1.248 39.595 38.460 -0.188 0.000 1.096 54 Y HN 0.753 nan 8.280 nan 0.000 0.499 55 A N 2.267 125.130 122.820 0.072 0.000 2.546 55 A HA -0.060 4.260 4.320 0.000 0.000 0.243 55 A C 0.867 178.605 177.584 0.256 0.000 1.063 55 A CA 0.000 52.133 52.037 0.160 0.000 0.757 55 A CB 0.027 19.050 19.000 0.039 0.000 0.991 55 A HN 0.919 nan 8.150 nan 0.000 0.503 56 Y N 3.350 123.749 120.300 0.165 0.000 2.207 56 Y HA -0.270 4.280 4.550 0.000 0.000 0.287 56 Y C 2.562 178.529 175.900 0.112 0.000 1.156 56 Y CA 2.594 60.777 58.100 0.139 0.000 1.182 56 Y CB -0.364 38.163 38.460 0.111 0.000 0.979 56 Y HN 0.757 nan 8.280 nan 0.000 0.521 57 S N -0.080 115.608 115.700 -0.020 0.000 2.400 57 S HA -0.268 4.202 4.470 0.000 0.000 0.232 57 S C 2.171 176.684 174.600 -0.145 0.000 1.025 57 S CA 1.439 59.562 58.200 -0.128 0.000 0.993 57 S CB -0.574 62.623 63.200 -0.005 0.000 0.808 57 S HN 0.606 nan 8.310 nan 0.000 0.478 58 R N 0.752 121.219 120.500 -0.056 0.000 2.080 58 R HA 0.261 4.601 4.340 0.000 0.000 0.222 58 R C 2.367 178.712 176.300 0.076 0.000 1.107 58 R CA 0.732 56.803 56.100 -0.048 0.000 0.980 58 R CB -0.366 29.834 30.300 -0.166 0.000 0.879 58 R HN 0.416 nan 8.270 nan 0.000 0.439 59 L N 1.120 122.456 121.223 0.187 0.000 2.043 59 L HA -0.229 4.111 4.340 0.000 0.000 0.212 59 L C 2.546 179.394 176.870 -0.036 0.000 1.075 59 L CA 1.729 56.665 54.840 0.159 0.000 0.752 59 L CB -0.411 41.727 42.059 0.132 0.000 0.891 59 L HN 0.194 nan 8.230 nan 0.000 0.432 60 K N 0.216 120.461 120.400 -0.258 0.000 2.057 60 K HA -0.244 4.076 4.320 0.000 0.000 0.206 60 K C 2.157 178.678 176.600 -0.132 0.000 1.050 60 K CA 1.572 57.697 56.287 -0.270 0.000 0.935 60 K CB -0.090 32.096 32.500 -0.523 0.000 0.715 60 K HN 0.227 nan 8.250 nan 0.000 0.439 61 Q N -0.483 119.245 119.800 -0.119 0.000 2.354 61 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 61 Q C -0.482 175.490 176.000 -0.048 0.000 0.933 61 Q CA 0.656 56.412 55.803 -0.078 0.000 0.901 61 Q CB 0.481 29.166 28.738 -0.088 0.000 1.007 61 Q HN 0.181 nan 8.270 nan 0.000 0.495 62 D N -0.294 120.093 120.400 -0.022 0.000 2.408 62 D HA 0.195 4.835 4.640 0.000 0.000 0.261 62 D C -2.212 174.117 176.300 0.048 0.000 1.190 62 D CA -2.209 51.793 54.000 0.002 0.000 0.910 62 D CB 1.598 42.386 40.800 -0.020 0.000 1.097 62 D HN -0.043 nan 8.370 nan 0.000 0.522 63 P HA -0.109 nan 4.420 nan 0.000 0.218 63 P C 1.094 178.405 177.300 0.019 0.000 1.148 63 P CA 0.812 63.920 63.100 0.014 0.000 0.822 63 P CB 0.525 32.224 31.700 -0.000 0.000 0.784 64 E N -1.924 118.298 120.200 0.036 0.000 2.208 64 E HA -0.169 4.181 4.350 0.000 0.000 0.193 64 E C 1.805 178.466 176.600 0.101 0.000 0.988 64 E CA 0.896 57.319 56.400 0.040 0.000 0.828 64 E CB -0.693 29.031 29.700 0.039 0.000 0.763 64 E HN 0.365 nan 8.360 nan 0.000 0.478 65 Y N 1.002 121.291 120.300 -0.018 0.000 2.220 65 Y HA -0.133 4.418 4.550 0.000 0.000 0.291 65 Y C 2.223 178.133 175.900 0.017 0.000 1.129 65 Y CA 0.735 58.855 58.100 0.034 0.000 1.161 65 Y CB -0.378 38.109 38.460 0.045 0.000 0.997 65 Y HN 0.013 nan 8.280 nan 0.000 0.522 66 L N 0.517 121.770 121.223 0.050 0.000 2.046 66 L HA -0.178 4.162 4.340 0.000 0.000 0.208 66 L C 2.423 179.196 176.870 -0.162 0.000 1.077 66 L CA 1.730 56.524 54.840 -0.077 0.000 0.747 66 L CB -0.638 41.406 42.059 -0.025 0.000 0.896 66 L HN 0.065 nan 8.230 nan 0.000 0.432 67 R N -0.611 119.789 120.500 -0.168 0.000 2.096 67 R HA -0.212 4.128 4.340 0.000 0.000 0.235 67 R C 2.265 178.245 176.300 -0.532 0.000 1.127 67 R CA 1.673 57.553 56.100 -0.366 0.000 0.968 67 R CB -0.324 29.776 30.300 -0.333 0.000 0.861 67 R HN 0.600 nan 8.270 nan 0.000 0.440 68 E N 0.720 120.755 120.200 -0.275 0.000 2.077 68 E HA -0.223 4.127 4.350 0.000 0.000 0.193 68 E C 1.966 178.429 176.600 -0.228 0.000 0.989 68 E CA 1.063 57.363 56.400 -0.167 0.000 0.800 68 E CB -0.047 29.662 29.700 0.015 0.000 0.746 68 E HN 0.161 nan 8.360 nan 0.000 0.452 69 L N 1.886 122.851 121.223 -0.430 0.000 2.012 69 L HA -0.198 4.142 4.340 0.000 0.000 0.210 69 L C 2.470 179.212 176.870 -0.214 0.000 1.073 69 L CA 2.321 56.792 54.840 -0.615 0.000 0.748 69 L CB -0.679 40.854 42.059 -0.877 0.000 0.891 69 L HN 0.076 nan 8.230 nan 0.000 0.431 70 K N -1.339 118.961 120.400 -0.167 0.000 2.009 70 K HA -0.253 4.067 4.320 0.000 0.000 0.210 70 K C 2.110 178.755 176.600 0.075 0.000 1.049 70 K CA 2.126 58.390 56.287 -0.039 0.000 0.929 70 K CB -0.459 32.000 32.500 -0.069 0.000 0.714 70 K HN 0.624 nan 8.250 nan 0.000 0.440 71 H N -0.495 118.563 119.070 -0.020 0.000 2.319 71 H HA -0.084 4.473 4.556 0.000 0.000 0.299 71 H C 2.463 177.794 175.328 0.006 0.000 1.092 71 H CA 1.347 57.390 56.048 -0.008 0.000 1.302 71 H CB 0.097 29.847 29.762 -0.020 0.000 1.373 71 H HN 0.199 nan 8.280 nan 0.000 0.497 72 R N 0.437 121.007 120.500 0.115 0.000 2.081 72 R HA -0.114 4.226 4.340 0.000 0.000 0.235 72 R C 2.444 178.905 176.300 0.269 0.000 1.131 72 R CA 1.019 57.157 56.100 0.063 0.000 0.960 72 R CB -0.195 29.972 30.300 -0.222 0.000 0.856 72 R HN 0.290 nan 8.270 nan 0.000 0.436 73 L N 0.520 121.920 121.223 0.295 0.000 2.017 73 L HA -0.195 4.145 4.340 0.000 0.000 0.208 73 L C 2.383 179.341 176.870 0.146 0.000 1.073 73 L CA 1.219 56.204 54.840 0.242 0.000 0.745 73 L CB -0.400 41.741 42.059 0.137 0.000 0.894 73 L HN 0.206 nan 8.230 nan 0.000 0.432 74 L N -0.474 120.822 121.223 0.122 0.000 2.083 74 L HA -0.231 4.109 4.340 0.000 0.000 0.209 74 L C 2.595 179.508 176.870 0.071 0.000 1.083 74 L CA 1.278 56.170 54.840 0.086 0.000 0.752 74 L CB -0.524 41.584 42.059 0.083 0.000 0.899 74 L HN 0.356 nan 8.230 nan 0.000 0.433 75 E N 0.790 121.039 120.200 0.081 0.000 2.058 75 E HA -0.301 4.049 4.350 0.000 0.000 0.194 75 E C 2.257 178.900 176.600 0.071 0.000 0.997 75 E CA 1.557 57.993 56.400 0.060 0.000 0.801 75 E CB 0.055 29.789 29.700 0.055 0.000 0.746 75 E HN 0.299 nan 8.360 nan 0.000 0.450 76 K N 0.228 120.698 120.400 0.118 0.000 2.057 76 K HA -0.218 4.102 4.320 0.000 0.000 0.207 76 K C 2.421 179.050 176.600 0.048 0.000 1.049 76 K CA 1.457 57.807 56.287 0.106 0.000 0.931 76 K CB -0.088 32.513 32.500 0.167 0.000 0.714 76 K HN 0.086 nan 8.250 nan 0.000 0.440 77 Q N 0.649 120.477 119.800 0.046 0.000 2.135 77 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 77 Q C 1.779 177.789 176.000 0.017 0.000 0.981 77 Q CA 1.890 57.708 55.803 0.024 0.000 0.856 77 Q CB -0.234 28.523 28.738 0.031 0.000 0.902 77 Q HN 0.433 nan 8.270 nan 0.000 0.425 78 A N 0.745 123.578 122.820 0.022 0.000 2.070 78 A HA -0.147 4.173 4.320 0.000 0.000 0.220 78 A C 1.437 179.025 177.584 0.007 0.000 1.159 78 A CA 1.573 53.617 52.037 0.012 0.000 0.656 78 A CB -0.226 18.781 19.000 0.011 0.000 0.800 78 A HN 0.364 nan 8.150 nan 0.000 0.453 79 D N -0.616 119.790 120.400 0.010 0.000 2.348 79 D HA 0.162 4.802 4.640 0.000 0.000 0.211 79 D C 0.976 177.273 176.300 -0.005 0.000 0.998 79 D CA 0.995 54.998 54.000 0.005 0.000 0.873 79 D CB 0.221 41.029 40.800 0.012 0.000 0.925 79 D HN 0.413 nan 8.370 nan 0.000 0.524 80 G N -0.226 108.569 108.800 -0.009 0.000 2.685 80 G HA2 0.517 4.477 3.960 0.000 0.000 0.298 80 G HA3 0.517 4.477 3.960 0.000 0.000 0.298 80 G C -0.411 174.477 174.900 -0.021 0.000 1.277 80 G CA -0.770 44.318 45.100 -0.020 0.000 0.986 80 G HN -0.177 nan 8.290 nan 0.000 0.487 81 R N -0.055 120.426 120.500 -0.031 0.000 2.349 81 R HA 0.582 4.922 4.340 0.000 0.000 0.299 81 R C 0.765 177.047 176.300 -0.031 0.000 1.027 81 R CA 0.469 56.549 56.100 -0.033 0.000 0.958 81 R CB 0.838 31.110 30.300 -0.045 0.000 1.047 81 R HN 1.355 nan 8.270 nan 0.000 0.468 82 G N 1.521 110.308 108.800 -0.022 0.000 2.598 82 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 82 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 82 G C -0.587 174.311 174.900 -0.004 0.000 1.302 82 G CA -0.203 44.888 45.100 -0.015 0.000 0.903 82 G HN 0.848 nan 8.290 nan 0.000 0.575 83 A N -0.836 121.988 122.820 0.006 0.000 2.316 83 A HA 0.706 5.026 4.320 0.000 0.000 0.284 83 A C 0.180 177.783 177.584 0.031 0.000 1.115 83 A CA 0.315 52.366 52.037 0.023 0.000 0.812 83 A CB 1.280 20.301 19.000 0.035 0.000 1.064 83 A HN 2.071 nan 8.150 nan 0.000 0.489 84 L N 2.328 123.575 121.223 0.039 0.000 2.290 84 L HA 0.242 4.582 4.340 0.000 0.000 0.284 84 L C -0.261 176.680 176.870 0.118 0.000 1.078 84 L CA -0.003 54.865 54.840 0.047 0.000 0.815 84 L CB 0.349 42.421 42.059 0.021 0.000 1.162 84 L HN 0.642 nan 8.230 nan 0.000 0.435 85 N N 5.104 123.913 118.700 0.182 0.000 2.439 85 N HA 0.159 4.899 4.740 0.000 0.000 0.243 85 N C -1.066 174.671 175.510 0.378 0.000 1.088 85 N CA -0.269 53.019 53.050 0.397 0.000 0.940 85 N CB 1.312 40.057 38.487 0.431 0.000 1.180 85 N HN 0.375 nan 8.380 nan 0.000 0.505 86 V N 4.317 124.429 119.914 0.331 0.000 2.406 86 V HA 0.338 4.458 4.120 0.000 0.000 0.272 86 V C 0.477 176.717 176.094 0.242 0.000 1.043 86 V CA -0.442 61.935 62.300 0.129 0.000 0.915 86 V CB 0.625 32.472 31.823 0.040 0.000 0.988 86 V HN 0.424 nan 8.190 nan 0.000 0.466 87 I N 5.818 126.433 120.570 0.074 0.000 2.390 87 I HA 0.411 4.581 4.170 0.000 0.000 0.283 87 I C -0.508 175.628 176.117 0.032 0.000 1.016 87 I CA -0.058 61.350 61.300 0.180 0.000 1.151 87 I CB 0.827 38.911 38.000 0.140 0.000 1.293 87 I HN 0.352 nan 8.210 nan 0.000 0.458 88 F N 5.099 125.176 119.950 0.211 0.000 2.384 88 F HA 0.490 5.017 4.527 0.000 0.000 0.338 88 F C 0.585 176.527 175.800 0.235 0.000 1.103 88 F CA 0.068 58.165 58.000 0.162 0.000 1.157 88 F CB 0.772 39.845 39.000 0.121 0.000 1.167 88 F HN 0.557 nan 8.300 nan 0.000 0.529 89 H N 0.013 119.277 119.070 0.324 0.000 3.014 89 H HA 0.702 5.258 4.556 0.000 0.000 0.337 89 H C -1.181 174.309 175.328 0.269 0.000 1.320 89 H CA -1.690 54.519 56.048 0.268 0.000 1.128 89 H CB 0.979 30.869 29.762 0.214 0.000 1.862 89 H HN 0.792 nan 8.280 nan 0.000 0.536 93 S N 1.062 116.879 115.700 0.194 0.000 3.614 93 S HA -0.247 4.223 4.470 0.000 0.000 0.360 93 S C 1.042 175.731 174.600 0.148 0.000 1.023 93 S CA 1.484 59.798 58.200 0.191 0.000 1.114 93 S CB -0.885 62.456 63.200 0.235 0.000 0.907 93 S HN 0.623 nan 8.310 nan 0.000 0.470 94 Q N -1.048 118.817 119.800 0.109 0.000 2.442 94 Q HA 0.130 4.470 4.340 0.000 0.000 0.228 94 Q C 2.100 178.134 176.000 0.058 0.000 0.902 94 Q CA 0.274 56.127 55.803 0.085 0.000 0.933 94 Q CB 0.100 28.878 28.738 0.066 0.000 1.071 94 Q HN 0.469 nan 8.270 nan 0.000 0.562 95 Q N -0.194 119.628 119.800 0.037 0.000 2.642 95 Q HA 0.186 4.526 4.340 0.000 0.000 0.202 95 Q C 1.927 177.859 176.000 -0.114 0.000 0.845 95 Q CA 0.376 56.169 55.803 -0.016 0.000 0.873 95 Q CB -0.036 28.707 28.738 0.009 0.000 1.190 95 Q HN 0.107 nan 8.270 nan 0.000 0.642 96 R N 0.818 121.259 120.500 -0.099 0.000 2.066 96 R HA -0.027 4.313 4.340 0.000 0.000 0.232 96 R C 2.339 178.493 176.300 -0.244 0.000 1.131 96 R CA 1.355 57.298 56.100 -0.262 0.000 0.955 96 R CB -0.680 29.608 30.300 -0.019 0.000 0.851 96 R HN 0.349 nan 8.270 nan 0.000 0.432 97 G N 1.953 110.741 108.800 -0.020 0.000 2.514 97 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 97 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 97 G C -0.952 173.923 174.900 -0.040 0.000 1.198 97 G CA 0.692 45.834 45.100 0.070 0.000 0.780 97 G HN 0.265 nan 8.290 nan 0.000 0.565 98 P HA -0.024 nan 4.420 nan 0.000 0.216 98 P C 2.218 179.388 177.300 -0.216 0.000 1.150 98 P CA 1.639 64.686 63.100 -0.088 0.000 0.837 98 P CB -0.140 31.550 31.700 -0.016 0.000 0.786 99 S N -0.226 115.290 115.700 -0.306 0.000 2.368 99 S HA -0.147 4.323 4.470 0.000 0.000 0.225 99 S C 2.083 176.462 174.600 -0.368 0.000 1.030 99 S CA 1.451 59.418 58.200 -0.389 0.000 0.999 99 S CB -1.077 61.717 63.200 -0.677 0.000 0.844 99 S HN 0.167 nan 8.310 nan 0.000 0.459 100 A N 1.750 124.288 122.820 -0.470 0.000 1.930 100 A HA 0.351 4.671 4.320 0.000 0.000 0.217 100 A C 1.451 178.607 177.584 -0.714 0.000 1.175 100 A CA 1.106 52.989 52.037 -0.255 0.000 0.627 100 A CB -0.961 18.020 19.000 -0.031 0.000 0.815 100 A HN 0.548 nan 8.150 nan 0.000 0.443 104 L N 0.562 121.734 121.223 -0.085 0.000 2.017 104 L HA -0.050 4.290 4.340 0.000 0.000 0.208 104 L C 2.274 179.136 176.870 -0.013 0.000 1.073 104 L CA 2.451 57.282 54.840 -0.015 0.000 0.745 104 L CB -0.595 41.519 42.059 0.090 0.000 0.894 104 L HN 0.489 nan 8.230 nan 0.000 0.432 105 L N -0.059 121.134 121.223 -0.050 0.000 2.013 105 L HA -0.253 4.087 4.340 0.000 0.000 0.212 105 L C 2.641 179.497 176.870 -0.024 0.000 1.073 105 L CA 1.879 56.698 54.840 -0.035 0.000 0.753 105 L CB -0.673 41.348 42.059 -0.063 0.000 0.890 105 L HN 0.268 nan 8.230 nan 0.000 0.432 106 R N -1.303 119.180 120.500 -0.028 0.000 2.152 106 R HA -0.079 4.261 4.340 0.000 0.000 0.232 106 R C 2.260 178.556 176.300 -0.008 0.000 1.117 106 R CA 1.223 57.313 56.100 -0.017 0.000 0.981 106 R CB -0.341 29.950 30.300 -0.014 0.000 0.870 106 R HN 0.374 nan 8.270 nan 0.000 0.451 107 S N 0.359 116.057 115.700 -0.005 0.000 2.496 107 S HA 0.139 4.609 4.470 0.000 0.000 0.224 107 S C 0.579 175.184 174.600 0.010 0.000 0.996 107 S CA 0.120 58.320 58.200 0.001 0.000 0.927 107 S CB 0.189 63.387 63.200 -0.004 0.000 0.774 107 S HN 0.113 nan 8.310 nan 0.000 0.524 108 L N 3.214 124.443 121.223 0.011 0.000 2.319 108 L HA 0.263 4.603 4.340 0.000 0.000 0.280 108 L C 0.260 177.137 176.870 0.012 0.000 1.099 108 L CA -0.848 54.003 54.840 0.018 0.000 0.828 108 L CB 0.454 42.526 42.059 0.021 0.000 1.150 108 L HN 0.219 nan 8.230 nan 0.000 0.442 109 D N 1.277 121.686 120.400 0.016 0.000 2.371 109 D HA 0.028 4.668 4.640 0.000 0.000 0.242 109 D C 0.936 177.241 176.300 0.007 0.000 1.218 109 D CA -0.420 53.586 54.000 0.011 0.000 0.945 109 D CB 0.764 41.572 40.800 0.014 0.000 1.137 109 D HN 0.484 nan 8.370 nan 0.000 0.464 110 T N 0.683 115.239 114.554 0.004 0.000 2.684 110 T HA -0.143 4.207 4.350 0.000 0.000 0.267 110 T C 1.886 176.588 174.700 0.002 0.000 1.036 110 T CA 2.326 64.426 62.100 0.000 0.000 1.148 110 T CB -0.677 68.190 68.868 -0.001 0.000 0.863 110 T HN 0.631 nan 8.240 nan 0.000 0.436 111 A N 1.542 124.365 122.820 0.005 0.000 1.908 111 A HA -0.181 4.139 4.320 0.000 0.000 0.218 111 A C 2.222 179.812 177.584 0.010 0.000 1.181 111 A CA 1.861 53.902 52.037 0.006 0.000 0.627 111 A CB -0.579 18.425 19.000 0.007 0.000 0.818 111 A HN 0.621 nan 8.150 nan 0.000 0.445 112 E N -0.900 119.309 120.200 0.015 0.000 2.072 112 E HA -0.124 4.226 4.350 0.000 0.000 0.190 112 E C 1.935 178.547 176.600 0.021 0.000 0.982 112 E CA 1.054 57.468 56.400 0.023 0.000 0.803 112 E CB -0.226 29.493 29.700 0.032 0.000 0.755 112 E HN 0.497 nan 8.360 nan 0.000 0.453 113 L N 1.237 122.468 121.223 0.013 0.000 2.093 113 L HA -0.136 4.204 4.340 0.000 0.000 0.208 113 L C 2.248 179.118 176.870 0.000 0.000 1.085 113 L CA 1.977 56.821 54.840 0.006 0.000 0.755 113 L CB -0.519 41.536 42.059 -0.005 0.000 0.904 113 L HN 0.079 nan 8.230 nan 0.000 0.435 114 S N -1.131 114.570 115.700 0.000 0.000 2.507 114 S HA -0.154 4.316 4.470 0.000 0.000 0.235 114 S C 1.961 176.565 174.600 0.005 0.000 0.988 114 S CA 0.738 58.937 58.200 -0.001 0.000 0.944 114 S CB -0.568 62.631 63.200 -0.002 0.000 0.762 114 S HN 0.578 nan 8.310 nan 0.000 0.526 115 R N -0.624 119.883 120.500 0.012 0.000 2.300 115 R HA 0.321 4.661 4.340 0.000 0.000 0.199 115 R C -0.128 176.188 176.300 0.026 0.000 0.920 115 R CA 0.085 56.195 56.100 0.018 0.000 1.046 115 R CB 0.015 30.328 30.300 0.021 0.000 0.984 115 R HN 0.388 nan 8.270 nan 0.000 0.493 116 C N -0.133 119.183 119.300 0.026 0.000 2.719 116 C HA 0.544 5.004 4.460 0.000 0.000 0.327 116 C C -0.345 174.659 174.990 0.022 0.000 1.238 116 C CA -1.038 58.005 59.018 0.041 0.000 1.727 116 C CB 2.000 29.770 27.740 0.050 0.000 2.256 116 C HN 0.342 nan 8.230 nan 0.000 0.489 117 R N 1.370 121.898 120.500 0.047 0.000 2.476 117 R HA 0.640 4.980 4.340 0.000 0.000 0.305 117 R C -1.584 174.643 176.300 -0.122 0.000 0.965 117 R CA -0.401 55.662 56.100 -0.062 0.000 0.867 117 R CB 1.141 31.489 30.300 0.080 0.000 1.176 117 R HN 0.577 nan 8.270 nan 0.000 0.447 118 L N 3.154 124.215 121.223 -0.270 0.000 2.295 118 L HA 0.524 4.864 4.340 0.000 0.000 0.285 118 L C -0.856 175.859 176.870 -0.258 0.000 1.035 118 L CA -0.586 54.210 54.840 -0.073 0.000 0.806 118 L CB 0.816 42.879 42.059 0.006 0.000 1.214 118 L HN 0.465 nan 8.230 nan 0.000 0.426 119 W N 2.305 123.735 121.300 0.216 0.000 2.864 119 W HA 0.641 5.301 4.660 -0.000 0.000 0.343 119 W C -0.904 175.762 176.519 0.244 0.000 1.109 119 W CA -0.700 56.755 57.345 0.182 0.000 1.192 119 W CB 1.776 31.340 29.460 0.173 0.000 1.426 119 W HN -0.024 nan 8.180 nan 0.000 0.529 120 V N 3.293 123.486 119.914 0.463 0.000 2.417 120 V HA 0.289 4.409 4.120 0.000 0.000 0.291 120 V C -0.515 175.839 176.094 0.433 0.000 1.024 120 V CA -1.114 61.444 62.300 0.430 0.000 0.861 120 V CB 1.351 33.387 31.823 0.356 0.000 0.985 120 V HN 0.394 nan 8.190 nan 0.000 0.436 121 L N 5.863 127.292 121.223 0.343 0.000 2.456 121 L HA 0.323 4.663 4.340 0.000 0.000 0.277 121 L C 0.737 177.720 176.870 0.189 0.000 1.124 121 L CA 0.421 55.388 54.840 0.212 0.000 0.880 121 L CB 0.209 42.353 42.059 0.142 0.000 1.192 121 L HN 0.662 nan 8.230 nan 0.000 0.463 122 R N 4.295 124.868 120.500 0.121 0.000 2.484 122 R HA 0.345 4.685 4.340 0.000 0.000 0.293 122 R C 1.101 177.396 176.300 -0.009 0.000 1.023 122 R CA 1.053 57.148 56.100 -0.009 0.000 1.037 122 R CB 0.109 30.343 30.300 -0.110 0.000 0.951 122 R HN 0.979 nan 8.270 nan 0.000 0.418 123 G N 2.396 111.190 108.800 -0.010 0.000 2.217 123 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 123 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 123 G C 0.654 175.599 174.900 0.075 0.000 0.990 123 G CA -0.072 45.033 45.100 0.008 0.000 0.627 123 G HN 1.431 nan 8.290 nan 0.000 0.522 124 G N -0.889 107.988 108.800 0.129 0.000 2.641 124 G HA2 -0.024 3.936 3.960 0.000 0.000 0.254 124 G HA3 -0.024 3.936 3.960 0.000 0.000 0.254 124 G C 0.575 175.565 174.900 0.151 0.000 1.315 124 G CA 0.427 45.657 45.100 0.216 0.000 0.907 124 G HN 1.403 nan 8.290 nan 0.000 0.572 125 F N 1.158 121.189 119.950 0.135 0.000 2.293 125 F HA 0.084 4.611 4.527 -0.000 0.000 0.300 125 F C 2.844 178.742 175.800 0.164 0.000 1.086 125 F CA 2.088 60.147 58.000 0.099 0.000 1.375 125 F CB -0.279 38.875 39.000 0.258 0.000 1.045 125 F HN 0.547 nan 8.300 nan 0.000 0.516 126 S N 0.239 116.071 115.700 0.219 0.000 2.359 126 S HA -0.281 4.189 4.470 0.000 0.000 0.224 126 S C 2.392 176.914 174.600 -0.129 0.000 1.035 126 S CA 1.743 60.027 58.200 0.139 0.000 1.018 126 S CB -0.414 62.940 63.200 0.256 0.000 0.876 126 S HN 0.552 nan 8.310 nan 0.000 0.448 127 R N -0.601 119.836 120.500 -0.104 0.000 2.090 127 R HA -0.057 4.283 4.340 0.000 0.000 0.228 127 R C 2.411 178.518 176.300 -0.321 0.000 1.110 127 R CA 1.361 57.350 56.100 -0.186 0.000 0.973 127 R CB -0.568 29.663 30.300 -0.115 0.000 0.869 127 R HN 0.716 nan 8.270 nan 0.000 0.440 128 W N 2.457 123.460 121.300 -0.495 0.000 2.355 128 W HA -0.275 4.385 4.660 -0.000 0.000 0.309 128 W C 1.709 177.776 176.519 -0.754 0.000 1.206 128 W CA 2.245 59.260 57.345 -0.550 0.000 1.284 128 W CB -0.287 28.861 29.460 -0.520 0.000 1.145 128 W HN 0.309 nan 8.180 nan 0.000 0.502 129 Q N 1.192 120.455 119.800 -0.894 0.000 2.167 129 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 129 Q C 2.086 177.581 176.000 -0.841 0.000 0.970 129 Q CA 2.902 58.077 55.803 -1.047 0.000 0.855 129 Q CB -1.478 26.389 28.738 -1.452 0.000 0.911 129 Q HN 0.172 nan 8.270 nan 0.000 0.438 130 S N -0.606 114.689 115.700 -0.674 0.000 2.419 130 S HA -0.131 4.339 4.470 0.000 0.000 0.235 130 S C 1.857 176.124 174.600 -0.554 0.000 1.019 130 S CA 1.094 58.996 58.200 -0.496 0.000 0.982 130 S CB -0.421 62.556 63.200 -0.372 0.000 0.789 130 S HN 0.334 nan 8.310 nan 0.000 0.490 131 V N -1.218 118.211 119.914 -0.809 0.000 3.572 131 V HA 0.368 4.488 4.120 0.000 0.000 0.260 131 V C 0.521 176.046 176.094 -0.949 0.000 1.324 131 V CA 0.062 61.803 62.300 -0.931 0.000 1.068 131 V CB 0.071 31.186 31.823 -1.179 0.000 0.837 131 V HN 0.542 nan 8.190 nan 0.000 0.450 132 Y N 0.001 119.807 120.300 -0.824 0.000 2.527 132 Y HA 0.494 5.044 4.550 0.000 0.000 0.247 132 Y C 2.197 177.694 175.900 -0.671 0.000 1.138 132 Y CA -0.312 57.289 58.100 -0.832 0.000 1.228 132 Y CB -0.498 37.140 38.460 -1.371 0.000 1.252 132 Y HN 0.142 nan 8.280 nan 0.000 0.531 133 G N 0.740 109.093 108.800 -0.746 0.000 2.513 133 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 133 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 133 G C 1.269 175.598 174.900 -0.953 0.000 1.160 133 G CA 1.710 46.052 45.100 -1.263 0.000 0.767 133 G HN 0.251 nan 8.290 nan 0.000 0.571 134 D N 0.343 120.461 120.400 -0.470 0.000 2.348 134 D HA -0.005 4.635 4.640 0.000 0.000 0.216 134 D C 0.392 176.664 176.300 -0.046 0.000 0.970 134 D CA 0.422 54.354 54.000 -0.113 0.000 0.889 134 D CB 0.029 40.803 40.800 -0.044 0.000 0.912 134 D HN 0.244 nan 8.370 nan 0.000 0.524 135 D N 1.432 121.787 120.400 -0.074 0.000 2.441 135 D HA -0.045 4.596 4.640 0.000 0.000 0.221 135 D C 1.411 177.730 176.300 0.032 0.000 1.156 135 D CA -0.193 53.804 54.000 -0.006 0.000 0.896 135 D CB 0.595 41.399 40.800 0.006 0.000 1.028 135 D HN 0.014 nan 8.370 nan 0.000 0.509 136 E N 2.252 122.479 120.200 0.045 0.000 2.401 136 E HA -0.187 4.163 4.350 0.000 0.000 0.199 136 E C 1.046 177.681 176.600 0.059 0.000 1.023 136 E CA 0.708 57.145 56.400 0.061 0.000 0.859 136 E CB -0.195 29.543 29.700 0.063 0.000 0.780 136 E HN 0.352 nan 8.360 nan 0.000 0.523 137 S N 0.608 116.336 115.700 0.048 0.000 2.489 137 S HA -0.057 4.413 4.470 0.000 0.000 0.228 137 S C 1.941 176.574 174.600 0.056 0.000 0.995 137 S CA 0.864 59.088 58.200 0.040 0.000 0.934 137 S CB -0.128 63.082 63.200 0.016 0.000 0.771 137 S HN 0.310 nan 8.310 nan 0.000 0.522 138 V N -2.909 117.064 119.914 0.098 0.000 3.548 138 V HA 0.451 4.571 4.120 0.000 0.000 0.279 138 V C 0.098 176.376 176.094 0.307 0.000 1.446 138 V CA 0.141 62.556 62.300 0.191 0.000 1.023 138 V CB 0.105 32.067 31.823 0.232 0.000 0.820 138 V HN 0.339 nan 8.190 nan 0.000 0.438 139 T N 2.377 117.070 114.554 0.232 0.000 2.840 139 T HA 0.840 5.190 4.350 0.000 0.000 0.287 139 T C -0.239 174.507 174.700 0.076 0.000 0.991 139 T CA 0.345 62.581 62.100 0.227 0.000 0.964 139 T CB 1.533 70.546 68.868 0.242 0.000 0.954 139 T HN 0.683 nan 8.240 nan 0.000 0.438 140 A N 1.635 124.404 122.820 -0.084 0.000 2.305 140 A HA 0.768 5.088 4.320 0.000 0.000 0.322 140 A C 1.248 178.634 177.584 -0.330 0.000 1.187 140 A CA -0.014 51.904 52.037 -0.198 0.000 0.825 140 A CB 0.051 18.910 19.000 -0.235 0.000 1.164 140 A HN 1.646 nan 8.150 nan 0.000 0.498 141 G N 0.086 108.839 108.800 -0.079 0.000 2.179 141 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 141 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 141 G C 0.047 175.015 174.900 0.114 0.000 1.010 141 G CA 0.589 45.690 45.100 0.002 0.000 0.736 141 G HN 1.385 nan 8.290 nan 0.000 0.513 142 Y N 0.213 120.535 120.300 0.036 0.000 2.632 142 Y HA 0.427 4.977 4.550 0.000 0.000 0.329 142 Y C 0.721 176.711 175.900 0.150 0.000 1.174 142 Y CA -0.312 57.867 58.100 0.133 0.000 1.469 142 Y CB 0.328 38.851 38.460 0.105 0.000 1.242 142 Y HN 0.184 nan 8.280 nan 0.000 0.540 143 L N 10.165 131.262 121.223 -0.209 0.000 2.387 143 L HA 0.257 4.597 4.340 0.000 0.000 0.259 143 L C -1.549 175.100 176.870 -0.367 0.000 1.050 143 L CA -1.710 53.012 54.840 -0.197 0.000 0.922 143 L CB 1.367 43.402 42.059 -0.041 0.000 1.280 143 L HN 0.557 nan 8.230 nan 0.000 0.449 144 P HA -0.174 nan 4.420 nan 0.000 0.219 144 P C 0.625 177.911 177.300 -0.024 0.000 1.146 144 P CA 1.138 64.012 63.100 -0.377 0.000 0.808 144 P CB 0.428 32.046 31.700 -0.136 0.000 0.779 145 D N -0.341 120.036 120.400 -0.037 0.000 2.219 145 D HA -0.077 4.563 4.640 0.000 0.000 0.205 145 D C 1.858 178.144 176.300 -0.023 0.000 0.970 145 D CA 0.722 54.718 54.000 -0.008 0.000 0.851 145 D CB -0.364 40.424 40.800 -0.020 0.000 0.943 145 D HN 0.148 nan 8.370 nan 0.000 0.488 146 L N -0.800 120.380 121.223 -0.071 0.000 2.456 146 L HA -0.095 4.245 4.340 0.000 0.000 0.224 146 L C 1.246 177.893 176.870 -0.371 0.000 1.148 146 L CA 0.947 55.642 54.840 -0.242 0.000 0.825 146 L CB -0.250 41.595 42.059 -0.356 0.000 0.937 146 L HN 0.132 nan 8.230 nan 0.000 0.450 147 W N -1.753 119.527 121.300 -0.034 0.000 3.127 147 W HA 0.244 4.904 4.660 0.000 0.000 0.344 147 W C 1.587 178.113 176.519 0.012 0.000 1.151 147 W CA -0.640 56.717 57.345 0.019 0.000 1.765 147 W CB -0.001 29.502 29.460 0.072 0.000 1.085 147 W HN -0.196 nan 8.180 nan 0.000 0.596 148 R N 0.000 120.579 120.500 0.131 0.000 2.786 148 R HA 0.000 4.340 4.340 0.000 0.000 0.208 148 R CA 0.000 56.148 56.100 0.080 0.000 0.921 148 R CB 0.000 30.324 30.300 0.039 0.000 0.687 148 R HN 0.000 nan 8.270 nan 0.000 0.535