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 3d5n_1_E DATA FIRST_RESID 2 DATA SEQUENCE NIGVIILAAG EXXXXXXDKL LAKIDNTPII XRTIRIYGDL EKIIIVGKYV DATA SEQUENCE NEXLPLLXDQ IVIYNPFWNE GISTSLKLGL RFFKDYDAVL VALGDXPFVT DATA SEQUENCE KEDVNKIINT FKPNcKAVIP THKGERGNPV LISKSLFNEI EKLRGDVGAR DATA SEQUENCE VILNKIKIEE LcFIECSEGV LIDIDKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.634 175.510 0.206 0.000 1.280 2 N CA 0.000 53.105 53.050 0.092 0.000 0.885 2 N CB 0.000 38.417 38.487 -0.117 0.000 1.341 3 I N 1.043 121.685 120.570 0.121 0.000 2.339 3 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 3 I C 0.864 176.851 176.117 -0.216 0.000 0.994 3 I CA -0.792 60.487 61.300 -0.035 0.000 1.191 3 I CB 1.826 39.766 38.000 -0.101 0.000 1.343 3 I HN 0.555 nan 8.210 nan 0.000 0.458 4 G N 5.567 113.952 108.800 -0.691 0.000 2.377 4 G HA2 0.540 4.500 3.960 -0.000 0.000 0.299 4 G HA3 0.540 4.500 3.960 -0.000 0.000 0.299 4 G C -0.664 173.599 174.900 -1.061 0.000 1.150 4 G CA -0.304 43.747 45.100 -1.749 0.000 0.847 4 G HN 0.344 nan 8.290 nan 0.000 0.501 5 V N 3.357 122.885 119.914 -0.643 0.000 2.370 5 V HA 0.360 4.480 4.120 -0.000 0.000 0.283 5 V C 0.068 176.022 176.094 -0.234 0.000 1.023 5 V CA -0.510 61.566 62.300 -0.374 0.000 0.857 5 V CB 1.285 32.929 31.823 -0.297 0.000 0.985 5 V HN 0.573 nan 8.190 nan 0.000 0.443 6 I N 6.031 126.471 120.570 -0.218 0.000 2.330 6 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 6 I C -0.365 175.637 176.117 -0.191 0.000 1.001 6 I CA -0.293 60.941 61.300 -0.110 0.000 1.193 6 I CB 1.421 39.388 38.000 -0.056 0.000 1.345 6 I HN 0.442 nan 8.210 nan 0.000 0.461 7 I N 7.457 127.914 120.570 -0.188 0.000 2.297 7 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 7 I C -0.154 175.897 176.117 -0.111 0.000 1.033 7 I CA -0.451 60.732 61.300 -0.195 0.000 1.253 7 I CB 0.712 38.590 38.000 -0.204 0.000 1.396 7 I HN 0.343 nan 8.210 nan 0.000 0.476 8 L N 6.615 127.787 121.223 -0.085 0.000 2.305 8 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 8 L C 0.544 177.395 176.870 -0.032 0.000 1.085 8 L CA -0.127 54.686 54.840 -0.044 0.000 0.813 8 L CB 1.154 43.199 42.059 -0.025 0.000 1.157 8 L HN 0.761 nan 8.230 nan 0.000 0.436 9 A N 2.996 125.805 122.820 -0.018 0.000 3.455 9 A HA 0.615 4.935 4.320 -0.000 0.000 0.225 9 A C 0.220 177.805 177.584 0.001 0.000 1.052 9 A CA 0.149 52.177 52.037 -0.014 0.000 1.005 9 A CB 0.437 19.418 19.000 -0.032 0.000 1.318 9 A HN 0.718 nan 8.150 nan 0.000 0.639 10 A N -0.200 122.636 122.820 0.027 0.000 2.609 10 A HA 0.605 4.925 4.320 -0.000 0.000 0.286 10 A C 0.989 178.615 177.584 0.069 0.000 1.138 10 A CA 0.458 52.511 52.037 0.027 0.000 0.960 10 A CB -0.243 18.808 19.000 0.085 0.000 1.208 10 A HN 1.411 nan 8.150 nan 0.000 0.541 11 G N 0.038 108.888 108.800 0.084 0.000 2.491 11 G HA2 0.483 4.443 3.960 -0.000 0.000 0.242 11 G HA3 0.483 4.443 3.960 -0.000 0.000 0.242 11 G C 0.470 175.450 174.900 0.133 0.000 1.266 11 G CA 0.336 45.520 45.100 0.139 0.000 0.844 11 G HN 0.921 nan 8.290 nan 0.000 0.571 20 K N 0.712 120.963 120.400 -0.248 0.000 2.160 20 K HA 0.170 4.490 4.320 -0.000 0.000 0.206 20 K C 2.281 178.801 176.600 -0.133 0.000 1.047 20 K CA 1.622 57.825 56.287 -0.141 0.000 0.930 20 K CB -1.242 31.206 32.500 -0.086 0.000 0.720 20 K HN 0.623 nan 8.250 nan 0.000 0.450 21 L N 0.147 121.274 121.223 -0.160 0.000 2.376 21 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 21 L C 2.133 178.929 176.870 -0.125 0.000 1.133 21 L CA 0.266 55.030 54.840 -0.127 0.000 0.816 21 L CB -0.256 41.733 42.059 -0.116 0.000 0.933 21 L HN 0.220 nan 8.230 nan 0.000 0.449 22 L N -0.099 121.031 121.223 -0.156 0.000 2.209 22 L HA 0.148 4.488 4.340 -0.000 0.000 0.207 22 L C 1.643 178.456 176.870 -0.095 0.000 1.094 22 L CA 0.535 55.300 54.840 -0.125 0.000 0.790 22 L CB -1.385 40.585 42.059 -0.148 0.000 0.932 22 L HN 0.092 nan 8.230 nan 0.000 0.447 23 A N 1.076 123.839 122.820 -0.096 0.000 2.587 23 A HA -0.012 4.308 4.320 -0.000 0.000 0.233 23 A C 0.640 178.193 177.584 -0.052 0.000 1.049 23 A CA 0.403 52.401 52.037 -0.066 0.000 0.754 23 A CB -0.224 18.741 19.000 -0.057 0.000 0.977 23 A HN 0.285 nan 8.150 nan 0.000 0.509 24 K N 0.386 120.763 120.400 -0.037 0.000 2.106 24 K HA 0.711 5.031 4.320 -0.000 0.000 0.246 24 K C -0.617 175.975 176.600 -0.013 0.000 0.987 24 K CA -0.394 55.875 56.287 -0.029 0.000 0.904 24 K CB 1.714 34.199 32.500 -0.024 0.000 1.071 24 K HN 0.651 nan 8.250 nan 0.000 0.453 25 I N 1.322 121.888 120.570 -0.008 0.000 2.560 25 I HA 0.089 4.259 4.170 -0.000 0.000 0.283 25 I C -1.444 174.683 176.117 0.016 0.000 1.115 25 I CA -0.061 61.250 61.300 0.017 0.000 1.066 25 I CB 1.131 39.153 38.000 0.036 0.000 1.221 25 I HN 0.796 nan 8.210 nan 0.000 0.450 26 D N 5.530 125.941 120.400 0.018 0.000 2.716 26 D HA -0.264 4.376 4.640 -0.000 0.000 0.239 26 D C 0.228 176.530 176.300 0.003 0.000 1.125 26 D CA 1.537 55.546 54.000 0.014 0.000 0.681 26 D CB -0.969 39.845 40.800 0.024 0.000 1.070 26 D HN 0.968 nan 8.370 nan 0.000 0.432 27 N N -0.417 118.282 118.700 -0.002 0.000 2.714 27 N HA -0.211 4.529 4.740 -0.000 0.000 0.253 27 N C -1.624 173.879 175.510 -0.012 0.000 1.024 27 N CA 1.868 54.914 53.050 -0.007 0.000 0.726 27 N CB -0.683 37.801 38.487 -0.006 0.000 0.908 27 N HN 0.443 nan 8.380 nan 0.000 0.542 28 T N 0.071 114.615 114.554 -0.017 0.000 3.291 28 T HA 0.347 4.697 4.350 -0.000 0.000 0.344 28 T C -2.955 171.724 174.700 -0.035 0.000 1.293 28 T CA -0.783 61.302 62.100 -0.025 0.000 1.108 28 T CB 2.429 71.283 68.868 -0.025 0.000 1.231 28 T HN -0.138 nan 8.240 nan 0.000 0.474 29 P HA 0.255 nan 4.420 nan 0.000 0.271 29 P C 1.177 178.438 177.300 -0.066 0.000 1.216 29 P CA -0.582 62.486 63.100 -0.052 0.000 0.771 29 P CB 0.424 32.093 31.700 -0.052 0.000 0.864 30 I N 2.508 123.030 120.570 -0.080 0.000 2.074 30 I HA -0.248 3.922 4.170 -0.000 0.000 0.238 30 I C 1.710 177.765 176.117 -0.103 0.000 1.037 30 I CA 1.691 62.925 61.300 -0.110 0.000 1.301 30 I CB -1.264 36.670 38.000 -0.110 0.000 1.016 30 I HN 0.398 nan 8.210 nan 0.000 0.400 34 T N 3.035 117.552 114.554 -0.061 0.000 2.665 34 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 34 T C 1.833 176.611 174.700 0.131 0.000 1.035 34 T CA 1.648 63.756 62.100 0.014 0.000 1.151 34 T CB -0.145 68.728 68.868 0.009 0.000 0.862 34 T HN 0.072 nan 8.240 nan 0.000 0.438 35 I N 1.847 122.464 120.570 0.080 0.000 2.264 35 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 35 I C 3.164 179.353 176.117 0.121 0.000 1.111 35 I CA 1.663 63.028 61.300 0.109 0.000 1.382 35 I CB -1.702 36.318 38.000 0.034 0.000 1.060 35 I HN 0.283 nan 8.210 nan 0.000 0.418 36 R N 1.324 121.851 120.500 0.044 0.000 2.081 36 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 36 R C 2.176 178.460 176.300 -0.027 0.000 1.131 36 R CA 1.655 57.760 56.100 0.009 0.000 0.960 36 R CB -1.649 28.640 30.300 -0.018 0.000 0.856 36 R HN 0.460 nan 8.270 nan 0.000 0.436 37 I N -0.352 120.163 120.570 -0.092 0.000 2.145 37 I HA -0.321 3.849 4.170 -0.000 0.000 0.244 37 I C 1.810 177.685 176.117 -0.404 0.000 1.075 37 I CA 1.687 62.807 61.300 -0.300 0.000 1.332 37 I CB -0.411 37.276 38.000 -0.521 0.000 1.033 37 I HN 0.412 nan 8.210 nan 0.000 0.410 38 Y N 1.437 121.719 120.300 -0.030 0.000 2.477 38 Y HA 0.232 4.782 4.550 -0.000 0.000 0.303 38 Y C 1.907 177.797 175.900 -0.017 0.000 1.202 38 Y CA 0.170 58.254 58.100 -0.027 0.000 1.282 38 Y CB -1.161 37.279 38.460 -0.034 0.000 1.071 38 Y HN 0.259 nan 8.280 nan 0.000 0.510 39 G N 1.118 109.949 108.800 0.052 0.000 2.672 39 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.356 39 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.356 39 G C 0.748 175.683 174.900 0.059 0.000 1.312 39 G CA 1.368 46.491 45.100 0.039 0.000 0.980 39 G HN 0.397 nan 8.290 nan 0.000 0.540 40 D N 0.778 121.207 120.400 0.048 0.000 2.363 40 D HA 0.209 4.849 4.640 -0.000 0.000 0.226 40 D C 1.374 177.713 176.300 0.065 0.000 1.020 40 D CA 0.007 54.038 54.000 0.052 0.000 0.892 40 D CB -0.119 40.705 40.800 0.041 0.000 0.900 40 D HN 0.368 nan 8.370 nan 0.000 0.531 41 L N 1.070 122.339 121.223 0.076 0.000 2.483 41 L HA 0.012 4.352 4.340 -0.000 0.000 0.276 41 L C 1.030 177.947 176.870 0.078 0.000 1.213 41 L CA 0.128 55.013 54.840 0.075 0.000 0.843 41 L CB 0.434 42.542 42.059 0.082 0.000 1.107 41 L HN 0.010 nan 8.230 nan 0.000 0.487 42 E N 4.385 124.641 120.200 0.094 0.000 2.292 42 E HA 0.055 4.405 4.350 -0.000 0.000 0.265 42 E C -0.677 176.014 176.600 0.150 0.000 1.093 42 E CA -0.072 56.424 56.400 0.160 0.000 0.922 42 E CB 0.422 30.291 29.700 0.281 0.000 1.001 42 E HN 0.420 nan 8.360 nan 0.000 0.444 43 K N 3.983 124.466 120.400 0.139 0.000 2.378 43 K HA 0.704 5.024 4.320 -0.000 0.000 0.244 43 K C -0.333 176.318 176.600 0.085 0.000 1.039 43 K CA -0.945 55.402 56.287 0.101 0.000 0.863 43 K CB 1.426 33.913 32.500 -0.023 0.000 1.326 43 K HN 0.436 nan 8.250 nan 0.000 0.460 44 I N -2.469 118.112 120.570 0.018 0.000 3.006 44 I HA 0.565 4.735 4.170 -0.000 0.000 0.306 44 I C -1.417 174.631 176.117 -0.115 0.000 1.250 44 I CA -1.434 59.803 61.300 -0.106 0.000 0.996 44 I CB 2.081 39.930 38.000 -0.251 0.000 1.261 44 I HN 0.579 nan 8.210 nan 0.000 0.442 45 I N 4.515 125.002 120.570 -0.137 0.000 2.447 45 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 45 I C -0.748 175.308 176.117 -0.102 0.000 1.023 45 I CA -0.720 60.516 61.300 -0.107 0.000 1.083 45 I CB 2.026 39.977 38.000 -0.082 0.000 1.245 45 I HN 0.340 nan 8.210 nan 0.000 0.434 46 I N 7.218 127.740 120.570 -0.080 0.000 2.331 46 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 46 I C 0.217 176.322 176.117 -0.019 0.000 0.998 46 I CA -0.518 60.750 61.300 -0.054 0.000 1.267 46 I CB 1.316 39.291 38.000 -0.042 0.000 1.386 46 I HN 0.274 nan 8.210 nan 0.000 0.476 47 V N 2.886 122.807 119.914 0.011 0.000 3.126 47 V HA 1.077 5.197 4.120 -0.000 0.000 0.314 47 V C 0.011 176.142 176.094 0.061 0.000 1.138 47 V CA -0.237 62.082 62.300 0.033 0.000 1.034 47 V CB 1.586 33.437 31.823 0.047 0.000 1.075 47 V HN 0.806 nan 8.190 nan 0.000 0.442 48 G N 0.006 108.780 108.800 -0.043 0.000 2.830 48 G HA2 0.179 4.139 3.960 -0.000 0.000 0.177 48 G HA3 0.179 4.139 3.960 -0.000 0.000 0.177 48 G C 0.727 175.308 174.900 -0.533 0.000 1.649 48 G CA 0.431 45.385 45.100 -0.243 0.000 0.867 48 G HN 0.829 nan 8.290 nan 0.000 0.780 49 K N -0.487 119.066 120.400 -1.412 0.000 2.032 49 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 49 K C 1.018 177.135 176.600 -0.805 0.000 1.048 49 K CA 1.370 56.896 56.287 -1.268 0.000 0.927 49 K CB -0.281 31.179 32.500 -1.733 0.000 0.712 49 K HN 0.406 nan 8.250 nan 0.000 0.441 50 Y N 0.809 120.914 120.300 -0.325 0.000 2.801 50 Y HA 0.060 4.610 4.550 -0.000 0.000 0.340 50 Y C 1.304 177.112 175.900 -0.152 0.000 1.088 50 Y CA -0.712 57.270 58.100 -0.197 0.000 1.444 50 Y CB 0.024 38.384 38.460 -0.167 0.000 1.251 50 Y HN -0.137 nan 8.280 nan 0.000 0.522 51 V N -1.012 118.854 119.914 -0.082 0.000 2.252 51 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 51 V C 1.649 177.689 176.094 -0.090 0.000 1.056 51 V CA 2.494 64.739 62.300 -0.091 0.000 1.022 51 V CB -0.769 30.903 31.823 -0.251 0.000 0.641 51 V HN 0.520 nan 8.190 nan 0.000 0.445 52 N N 0.072 118.703 118.700 -0.114 0.000 2.104 52 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 52 N C 0.904 176.390 175.510 -0.039 0.000 1.024 52 N CA 1.184 54.182 53.050 -0.087 0.000 0.853 52 N CB -0.142 38.287 38.487 -0.096 0.000 1.008 52 N HN 0.640 nan 8.380 nan 0.000 0.424 56 P HA -0.042 nan 4.420 nan 0.000 0.221 56 P C 1.441 178.725 177.300 -0.027 0.000 1.145 56 P CA 1.250 64.332 63.100 -0.029 0.000 0.795 56 P CB 0.213 31.896 31.700 -0.028 0.000 0.775 57 L N -3.127 118.078 121.223 -0.030 0.000 2.513 57 L HA 0.169 4.509 4.340 -0.000 0.000 0.222 57 L C 1.036 177.890 176.870 -0.027 0.000 1.096 57 L CA 0.058 54.881 54.840 -0.029 0.000 0.857 57 L CB -0.228 41.811 42.059 -0.033 0.000 1.026 57 L HN -0.062 nan 8.230 nan 0.000 0.469 61 Q N 0.422 120.208 119.800 -0.022 0.000 2.351 61 Q HA 0.524 4.864 4.340 -0.000 0.000 0.273 61 Q C 0.126 176.097 176.000 -0.049 0.000 1.077 61 Q CA -0.618 55.167 55.803 -0.031 0.000 0.843 61 Q CB 2.335 31.051 28.738 -0.037 0.000 1.367 61 Q HN 0.235 nan 8.270 nan 0.000 0.449 62 I N 1.463 121.993 120.570 -0.067 0.000 2.471 62 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 62 I C -0.312 175.720 176.117 -0.141 0.000 1.079 62 I CA -0.399 60.834 61.300 -0.111 0.000 1.398 62 I CB 0.669 38.575 38.000 -0.157 0.000 1.403 62 I HN 0.092 nan 8.210 nan 0.000 0.530 63 V N 7.601 127.434 119.914 -0.134 0.000 2.531 63 V HA 0.391 4.511 4.120 -0.000 0.000 0.301 63 V C -0.414 175.602 176.094 -0.130 0.000 1.034 63 V CA -0.676 61.553 62.300 -0.118 0.000 0.865 63 V CB 2.204 33.989 31.823 -0.063 0.000 0.995 63 V HN 0.560 nan 8.190 nan 0.000 0.424 64 I N 4.849 125.328 120.570 -0.151 0.000 2.389 64 I HA 0.537 4.707 4.170 -0.000 0.000 0.288 64 I C -1.057 175.056 176.117 -0.006 0.000 0.999 64 I CA -0.545 60.684 61.300 -0.118 0.000 1.129 64 I CB 1.257 39.098 38.000 -0.264 0.000 1.288 64 I HN 0.647 nan 8.210 nan 0.000 0.444 65 Y N 7.499 127.759 120.300 -0.067 0.000 2.365 65 Y HA 0.371 4.921 4.550 -0.000 0.000 0.340 65 Y C -0.141 175.745 175.900 -0.023 0.000 1.016 65 Y CA -0.436 57.637 58.100 -0.044 0.000 1.196 65 Y CB 0.548 38.978 38.460 -0.050 0.000 1.167 65 Y HN 0.806 nan 8.280 nan 0.000 0.509 66 N N 8.681 127.033 118.700 -0.580 0.000 2.462 66 N HA 0.239 4.979 4.740 -0.000 0.000 0.242 66 N C -2.080 172.921 175.510 -0.849 0.000 1.010 66 N CA -2.040 50.703 53.050 -0.511 0.000 0.939 66 N CB 1.147 39.566 38.487 -0.113 0.000 1.127 66 N HN 0.464 nan 8.380 nan 0.000 0.509 67 P HA -0.015 nan 4.420 nan 0.000 0.242 67 P C -0.345 176.481 177.300 -0.790 0.000 1.197 67 P CA 0.513 63.079 63.100 -0.889 0.000 0.765 67 P CB -0.094 31.097 31.700 -0.849 0.000 0.936 68 F N -1.371 118.436 119.950 -0.239 0.000 2.698 68 F HA 0.231 4.758 4.527 -0.000 0.000 0.304 68 F C 2.010 177.627 175.800 -0.306 0.000 1.108 68 F CA -1.405 56.427 58.000 -0.280 0.000 1.263 68 F CB -0.985 37.911 39.000 -0.173 0.000 1.013 68 F HN -0.038 nan 8.300 nan 0.000 0.532 69 W N 1.801 123.083 121.300 -0.031 0.000 2.321 69 W HA -0.246 4.414 4.660 -0.000 0.000 0.285 69 W C 0.632 177.161 176.519 0.017 0.000 1.213 69 W CA 1.578 58.914 57.345 -0.016 0.000 1.205 69 W CB -1.536 27.895 29.460 -0.047 0.000 1.134 69 W HN 0.391 nan 8.180 nan 0.000 0.549 70 N N 0.515 118.551 118.700 -1.108 0.000 2.362 70 N HA 0.001 4.741 4.740 -0.000 0.000 0.204 70 N C 0.988 176.262 175.510 -0.394 0.000 1.166 70 N CA 0.277 52.742 53.050 -0.976 0.000 0.831 70 N CB -0.166 37.399 38.487 -1.537 0.000 1.008 70 N HN 0.282 nan 8.380 nan 0.000 0.472 71 E N 0.025 120.096 120.200 -0.215 0.000 2.511 71 E HA 0.209 4.559 4.350 -0.000 0.000 0.209 71 E C 0.147 176.710 176.600 -0.061 0.000 0.986 71 E CA -0.239 56.090 56.400 -0.118 0.000 0.974 71 E CB 0.929 30.572 29.700 -0.095 0.000 1.030 71 E HN 0.451 nan 8.360 nan 0.000 0.490 72 G N 1.098 109.884 108.800 -0.024 0.000 2.402 72 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.666 72 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.666 72 G C -0.002 174.923 174.900 0.041 0.000 1.402 72 G CA -0.683 44.425 45.100 0.013 0.000 0.920 72 G HN 0.051 nan 8.290 nan 0.000 0.651 73 I N 1.507 122.108 120.570 0.052 0.000 2.423 73 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 73 I C 2.835 178.972 176.117 0.033 0.000 1.151 73 I CA 2.837 64.169 61.300 0.054 0.000 1.421 73 I CB -0.109 37.919 38.000 0.046 0.000 1.079 73 I HN 1.035 nan 8.210 nan 0.000 0.431 74 S N -1.360 114.350 115.700 0.017 0.000 2.419 74 S HA -0.223 4.247 4.470 -0.000 0.000 0.235 74 S C 1.927 176.527 174.600 -0.000 0.000 1.019 74 S CA 1.820 60.021 58.200 0.002 0.000 0.982 74 S CB -1.279 61.915 63.200 -0.011 0.000 0.789 74 S HN 0.537 nan 8.310 nan 0.000 0.490 75 T N 2.135 116.695 114.554 0.011 0.000 2.737 75 T HA -0.007 4.343 4.350 -0.000 0.000 0.265 75 T C 2.133 176.864 174.700 0.052 0.000 1.038 75 T CA 1.587 63.703 62.100 0.027 0.000 1.144 75 T CB -0.668 68.243 68.868 0.072 0.000 0.866 75 T HN 0.527 nan 8.240 nan 0.000 0.434 76 S N 1.093 116.827 115.700 0.057 0.000 2.419 76 S HA 0.104 4.574 4.470 -0.000 0.000 0.233 76 S C 1.900 176.509 174.600 0.015 0.000 1.016 76 S CA 0.503 58.728 58.200 0.043 0.000 0.974 76 S CB -0.355 62.876 63.200 0.051 0.000 0.786 76 S HN 0.302 nan 8.310 nan 0.000 0.492 77 L N 1.198 122.426 121.223 0.007 0.000 2.007 77 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 77 L C 2.350 179.206 176.870 -0.022 0.000 1.073 77 L CA 1.350 56.182 54.840 -0.013 0.000 0.744 77 L CB -0.329 41.722 42.059 -0.013 0.000 0.898 77 L HN 0.226 nan 8.230 nan 0.000 0.435 78 K N -0.389 120.001 120.400 -0.016 0.000 2.044 78 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 78 K C 1.951 178.549 176.600 -0.004 0.000 1.049 78 K CA 1.505 57.779 56.287 -0.022 0.000 0.927 78 K CB -0.378 32.109 32.500 -0.021 0.000 0.713 78 K HN 0.113 nan 8.250 nan 0.000 0.443 79 L N 0.832 122.071 121.223 0.027 0.000 1.970 79 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 79 L C 2.298 179.228 176.870 0.100 0.000 1.071 79 L CA 2.205 57.088 54.840 0.070 0.000 0.751 79 L CB -1.241 40.863 42.059 0.075 0.000 0.889 79 L HN 0.268 nan 8.230 nan 0.000 0.432 80 G N -1.138 107.686 108.800 0.040 0.000 2.448 80 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 80 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 80 G C 1.573 176.514 174.900 0.069 0.000 1.127 80 G CA 0.888 46.005 45.100 0.027 0.000 0.766 80 G HN 0.382 nan 8.290 nan 0.000 0.552 81 L N 0.502 121.724 121.223 -0.003 0.000 2.109 81 L HA 0.164 4.504 4.340 -0.000 0.000 0.207 81 L C 2.734 179.555 176.870 -0.083 0.000 1.086 81 L CA 1.142 55.917 54.840 -0.108 0.000 0.760 81 L CB -0.360 41.564 42.059 -0.224 0.000 0.910 81 L HN 0.110 nan 8.230 nan 0.000 0.437 82 R N -1.617 118.865 120.500 -0.030 0.000 2.303 82 R HA -0.160 4.180 4.340 -0.000 0.000 0.225 82 R C 1.762 177.916 176.300 -0.244 0.000 1.114 82 R CA 1.205 57.248 56.100 -0.096 0.000 1.007 82 R CB -0.374 29.877 30.300 -0.083 0.000 0.861 82 R HN 0.334 nan 8.270 nan 0.000 0.471 83 F N -1.766 118.031 119.950 -0.254 0.000 2.619 83 F HA 0.074 4.601 4.527 -0.000 0.000 0.293 83 F C 0.956 176.370 175.800 -0.644 0.000 1.119 83 F CA 0.567 58.289 58.000 -0.462 0.000 1.445 83 F CB 0.434 39.036 39.000 -0.663 0.000 1.119 83 F HN -0.120 nan 8.300 nan 0.000 0.573 84 F N -0.640 119.221 119.950 -0.148 0.000 2.683 84 F HA 0.248 4.775 4.527 0.000 0.000 0.306 84 F C 1.742 177.597 175.800 0.092 0.000 1.102 84 F CA -0.614 57.173 58.000 -0.355 0.000 1.244 84 F CB -0.429 38.223 39.000 -0.581 0.000 1.029 84 F HN -0.268 nan 8.300 nan 0.000 0.545 85 K N 0.692 121.215 120.400 0.205 0.000 2.127 85 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 85 K C 0.412 177.278 176.600 0.444 0.000 1.050 85 K CA 2.062 58.522 56.287 0.288 0.000 0.929 85 K CB -0.113 32.470 32.500 0.138 0.000 0.715 85 K HN 0.163 nan 8.250 nan 0.000 0.457 86 D N -0.320 120.338 120.400 0.430 0.000 2.352 86 D HA 0.007 4.647 4.640 -0.000 0.000 0.236 86 D C -0.425 176.066 176.300 0.319 0.000 1.148 86 D CA 0.372 54.557 54.000 0.309 0.000 0.844 86 D CB -0.152 40.745 40.800 0.163 0.000 0.933 86 D HN 0.117 nan 8.370 nan 0.000 0.507 87 Y N 0.416 120.893 120.300 0.295 0.000 2.568 87 Y HA 0.168 4.718 4.550 0.000 0.000 0.327 87 Y C 1.596 177.611 175.900 0.191 0.000 1.163 87 Y CA -1.165 57.085 58.100 0.250 0.000 1.219 87 Y CB 0.961 39.589 38.460 0.278 0.000 1.308 87 Y HN -0.254 nan 8.280 nan 0.000 0.503 88 D N 0.359 120.917 120.400 0.263 0.000 2.194 88 D HA 0.245 4.885 4.640 -0.000 0.000 0.204 88 D C 0.095 176.437 176.300 0.071 0.000 0.964 88 D CA 1.160 55.257 54.000 0.162 0.000 0.846 88 D CB 0.356 41.292 40.800 0.227 0.000 0.962 88 D HN 0.465 nan 8.370 nan 0.000 0.490 89 A N -0.426 122.457 122.820 0.103 0.000 2.522 89 A HA 0.487 4.807 4.320 -0.000 0.000 0.291 89 A C -1.683 175.905 177.584 0.007 0.000 1.039 89 A CA -0.685 51.367 52.037 0.025 0.000 0.643 89 A CB 1.080 19.760 19.000 -0.533 0.000 1.310 89 A HN 0.035 nan 8.150 nan 0.000 0.436 90 V N -1.064 118.837 119.914 -0.022 0.000 2.569 90 V HA 0.672 4.792 4.120 -0.000 0.000 0.301 90 V C -0.399 175.584 176.094 -0.185 0.000 1.044 90 V CA -0.646 61.526 62.300 -0.214 0.000 0.874 90 V CB 1.340 33.008 31.823 -0.259 0.000 1.002 90 V HN 0.892 nan 8.190 nan 0.000 0.424 91 L N 4.544 125.636 121.223 -0.219 0.000 2.456 91 L HA 0.272 4.612 4.340 -0.000 0.000 0.277 91 L C -0.018 176.756 176.870 -0.159 0.000 1.124 91 L CA -0.116 54.637 54.840 -0.146 0.000 0.880 91 L CB 1.350 43.349 42.059 -0.100 0.000 1.192 91 L HN 0.650 nan 8.230 nan 0.000 0.463 92 V N 5.456 125.308 119.914 -0.103 0.000 2.313 92 V HA 0.271 4.391 4.120 -0.000 0.000 0.252 92 V C 0.768 176.814 176.094 -0.080 0.000 1.112 92 V CA -0.283 61.960 62.300 -0.095 0.000 0.984 92 V CB 0.583 32.372 31.823 -0.056 0.000 1.157 92 V HN 0.821 nan 8.190 nan 0.000 0.493 93 A N 6.316 129.046 122.820 -0.149 0.000 2.282 93 A HA 0.908 5.228 4.320 -0.000 0.000 0.319 93 A C -0.579 176.954 177.584 -0.085 0.000 1.121 93 A CA -0.580 51.384 52.037 -0.121 0.000 0.836 93 A CB 0.836 19.604 19.000 -0.386 0.000 1.146 93 A HN 0.716 nan 8.150 nan 0.000 0.494 94 L N 1.112 122.322 121.223 -0.021 0.000 2.346 94 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 94 L C 1.567 178.428 176.870 -0.015 0.000 1.006 94 L CA -0.628 54.202 54.840 -0.017 0.000 0.817 94 L CB 1.930 43.993 42.059 0.007 0.000 1.272 94 L HN 0.922 nan 8.230 nan 0.000 0.421 95 G N 1.125 109.907 108.800 -0.031 0.000 2.440 95 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 95 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 95 G C 0.430 175.300 174.900 -0.049 0.000 1.154 95 G CA 0.607 45.684 45.100 -0.038 0.000 0.767 95 G HN 0.796 nan 8.290 nan 0.000 0.552 99 F N 0.682 120.617 119.950 -0.026 0.000 2.717 99 F HA 0.195 4.722 4.527 -0.000 0.000 0.295 99 F C 1.388 177.150 175.800 -0.063 0.000 1.117 99 F CA -0.396 57.578 58.000 -0.044 0.000 1.361 99 F CB -0.221 38.754 39.000 -0.042 0.000 1.112 99 F HN -0.151 nan 8.300 nan 0.000 0.594 100 V N 1.815 121.754 119.914 0.042 0.000 2.901 100 V HA 0.239 4.359 4.120 -0.000 0.000 0.307 100 V C 0.511 176.562 176.094 -0.072 0.000 1.084 100 V CA 0.155 62.446 62.300 -0.015 0.000 1.184 100 V CB 0.851 32.653 31.823 -0.036 0.000 0.941 100 V HN 0.426 nan 8.190 nan 0.000 0.493 101 T N 3.261 117.771 114.554 -0.074 0.000 2.937 101 T HA 0.463 4.813 4.350 -0.000 0.000 0.283 101 T C 0.874 175.496 174.700 -0.130 0.000 1.012 101 T CA -0.419 61.629 62.100 -0.086 0.000 0.997 101 T CB 1.391 70.232 68.868 -0.044 0.000 1.136 101 T HN 0.728 nan 8.240 nan 0.000 0.551 102 K N 0.412 120.743 120.400 -0.115 0.000 2.097 102 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 102 K C 2.167 178.721 176.600 -0.077 0.000 1.049 102 K CA 1.512 57.729 56.287 -0.117 0.000 0.933 102 K CB -0.093 32.358 32.500 -0.081 0.000 0.717 102 K HN 0.700 nan 8.250 nan 0.000 0.442 103 E N 1.648 121.819 120.200 -0.049 0.000 2.072 103 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 103 E C 1.462 178.050 176.600 -0.020 0.000 0.985 103 E CA 1.310 57.696 56.400 -0.024 0.000 0.801 103 E CB -0.603 29.091 29.700 -0.011 0.000 0.750 103 E HN 0.278 nan 8.360 nan 0.000 0.452 104 D N 1.325 121.707 120.400 -0.030 0.000 2.104 104 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 104 D C 2.188 178.477 176.300 -0.019 0.000 0.994 104 D CA 1.393 55.383 54.000 -0.016 0.000 0.830 104 D CB -0.321 40.463 40.800 -0.027 0.000 0.959 104 D HN 0.063 nan 8.370 nan 0.000 0.452 105 V N 0.719 120.600 119.914 -0.056 0.000 2.295 105 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 105 V C 2.015 178.103 176.094 -0.010 0.000 1.049 105 V CA 1.723 63.996 62.300 -0.044 0.000 1.024 105 V CB -0.640 31.110 31.823 -0.122 0.000 0.648 105 V HN 0.130 nan 8.190 nan 0.000 0.447 106 N N 0.153 118.844 118.700 -0.015 0.000 2.043 106 N HA -0.168 4.572 4.740 -0.000 0.000 0.193 106 N C 1.808 177.330 175.510 0.020 0.000 1.037 106 N CA 1.507 54.560 53.050 0.005 0.000 0.851 106 N CB -0.245 38.244 38.487 0.002 0.000 1.027 106 N HN 0.466 nan 8.380 nan 0.000 0.422 107 K N 0.292 120.704 120.400 0.020 0.000 2.020 107 K HA -0.114 4.206 4.320 -0.000 0.000 0.212 107 K C 1.974 178.598 176.600 0.041 0.000 1.050 107 K CA 1.276 57.583 56.287 0.033 0.000 0.929 107 K CB -0.333 32.188 32.500 0.035 0.000 0.714 107 K HN 0.242 nan 8.250 nan 0.000 0.443 108 I N 0.918 121.508 120.570 0.033 0.000 2.264 108 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 108 I C 2.242 178.382 176.117 0.039 0.000 1.111 108 I CA 1.327 62.646 61.300 0.031 0.000 1.382 108 I CB -0.325 37.687 38.000 0.019 0.000 1.060 108 I HN 0.160 nan 8.210 nan 0.000 0.418 109 I N 0.491 121.083 120.570 0.036 0.000 2.480 109 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 109 I C 2.024 178.201 176.117 0.100 0.000 1.124 109 I CA 0.862 62.190 61.300 0.047 0.000 1.444 109 I CB -0.411 37.607 38.000 0.029 0.000 1.098 109 I HN 0.244 nan 8.210 nan 0.000 0.428 110 N N 0.438 119.184 118.700 0.078 0.000 2.309 110 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 110 N C 1.705 177.271 175.510 0.093 0.000 1.018 110 N CA 1.329 54.426 53.050 0.079 0.000 0.876 110 N CB -0.478 38.040 38.487 0.052 0.000 0.972 110 N HN 0.262 nan 8.380 nan 0.000 0.434 111 T N 0.638 115.251 114.554 0.098 0.000 3.035 111 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 111 T C 0.434 175.223 174.700 0.149 0.000 1.109 111 T CA -0.095 62.064 62.100 0.098 0.000 1.119 111 T CB -0.346 68.571 68.868 0.081 0.000 0.900 111 T HN 0.088 nan 8.240 nan 0.000 0.503 112 F N 3.446 123.395 119.950 -0.002 0.000 2.602 112 F HA 0.421 4.948 4.527 0.000 0.000 0.385 112 F C 0.433 176.230 175.800 -0.005 0.000 1.063 112 F CA -0.589 57.407 58.000 -0.007 0.000 1.233 112 F CB -0.359 38.639 39.000 -0.003 0.000 1.067 112 F HN -0.047 nan 8.300 nan 0.000 0.564 113 K N 6.091 126.252 120.400 -0.398 0.000 2.477 113 K HA 0.549 4.869 4.320 -0.000 0.000 0.255 113 K C -2.544 173.705 176.600 -0.585 0.000 0.952 113 K CA -1.325 54.720 56.287 -0.403 0.000 0.826 113 K CB 0.639 33.040 32.500 -0.165 0.000 1.331 113 K HN 0.291 nan 8.250 nan 0.000 0.437 114 P HA -0.187 nan 4.420 nan 0.000 0.220 114 P C 1.484 178.652 177.300 -0.220 0.000 1.144 114 P CA 2.068 64.967 63.100 -0.334 0.000 0.800 114 P CB 0.076 31.654 31.700 -0.203 0.000 0.772 115 N N -0.734 117.864 118.700 -0.171 0.000 2.109 115 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 115 N C 0.882 176.352 175.510 -0.066 0.000 1.034 115 N CA 1.026 54.021 53.050 -0.091 0.000 0.846 115 N CB -1.448 37.004 38.487 -0.058 0.000 1.010 115 N HN 0.125 nan 8.380 nan 0.000 0.425 116 c N 1.325 119.882 118.600 -0.072 0.000 2.592 116 c HA 0.176 4.746 4.570 -0.000 0.000 0.408 116 c C 1.603 175.738 174.090 0.075 0.000 1.436 116 c CA -0.431 55.906 56.329 0.012 0.000 1.595 116 c CB -0.784 41.770 42.510 0.073 0.000 2.487 116 c HN 0.549 nan 8.230 nan 0.000 0.610 117 K N 1.316 121.755 120.400 0.065 0.000 2.400 117 K HA 0.295 4.615 4.320 -0.000 0.000 0.194 117 K C 0.617 177.276 176.600 0.098 0.000 1.033 117 K CA 0.513 56.845 56.287 0.075 0.000 1.021 117 K CB 0.210 32.734 32.500 0.039 0.000 0.808 117 K HN 0.883 nan 8.250 nan 0.000 0.505 118 A N 0.082 122.953 122.820 0.085 0.000 2.590 118 A HA 0.435 4.755 4.320 -0.000 0.000 0.294 118 A C -1.566 176.002 177.584 -0.026 0.000 1.046 118 A CA -0.749 51.308 52.037 0.034 0.000 0.684 118 A CB 1.308 20.301 19.000 -0.012 0.000 1.279 118 A HN -0.112 nan 8.150 nan 0.000 0.415 119 V N 1.898 121.781 119.914 -0.052 0.000 2.448 119 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 119 V C -0.458 175.529 176.094 -0.179 0.000 1.025 119 V CA -0.240 61.996 62.300 -0.106 0.000 0.859 119 V CB 1.471 33.293 31.823 -0.003 0.000 0.988 119 V HN 0.680 nan 8.190 nan 0.000 0.431 120 I N 7.365 127.730 120.570 -0.342 0.000 2.389 120 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 120 I C -2.252 173.809 176.117 -0.094 0.000 0.999 120 I CA -2.065 59.078 61.300 -0.262 0.000 1.129 120 I CB 2.767 40.505 38.000 -0.437 0.000 1.288 120 I HN 0.434 nan 8.210 nan 0.000 0.444 121 P HA 0.170 nan 4.420 nan 0.000 0.274 121 P C -0.716 176.666 177.300 0.138 0.000 1.231 121 P CA -0.020 63.122 63.100 0.070 0.000 0.790 121 P CB 1.187 32.922 31.700 0.060 0.000 0.951 122 T N -1.392 113.261 114.554 0.165 0.000 2.900 122 T HA 0.507 4.857 4.350 -0.000 0.000 0.303 122 T C -1.469 173.351 174.700 0.200 0.000 1.142 122 T CA -0.630 61.582 62.100 0.187 0.000 1.007 122 T CB 1.487 70.480 68.868 0.208 0.000 1.156 122 T HN 0.618 nan 8.240 nan 0.000 0.490 123 H N 0.732 119.841 119.070 0.065 0.000 3.181 123 H HA 0.400 4.956 4.556 -0.000 0.000 0.331 123 H C -0.653 174.695 175.328 0.033 0.000 0.988 123 H CA -0.560 55.515 56.048 0.044 0.000 1.449 123 H CB 0.793 30.578 29.762 0.039 0.000 1.749 123 H HN 0.890 nan 8.280 nan 0.000 0.501 124 K N 4.145 124.299 120.400 -0.410 0.000 3.451 124 K HA -0.253 4.067 4.320 -0.000 0.000 0.273 124 K C 0.883 177.412 176.600 -0.119 0.000 0.944 124 K CA 1.064 57.171 56.287 -0.300 0.000 0.734 124 K CB -1.529 30.718 32.500 -0.422 0.000 1.437 124 K HN 1.180 nan 8.250 nan 0.000 0.454 125 G N -0.194 108.567 108.800 -0.065 0.000 2.258 125 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.233 125 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.233 125 G C -0.239 174.660 174.900 -0.001 0.000 1.006 125 G CA 0.388 45.468 45.100 -0.034 0.000 0.620 125 G HN 0.612 nan 8.290 nan 0.000 0.511 126 E N 0.654 120.873 120.200 0.032 0.000 2.238 126 E HA 0.671 5.021 4.350 -0.000 0.000 0.267 126 E C 0.040 176.706 176.600 0.109 0.000 0.887 126 E CA -1.243 55.196 56.400 0.065 0.000 0.769 126 E CB 1.508 31.248 29.700 0.066 0.000 1.187 126 E HN 0.637 nan 8.360 nan 0.000 0.416 127 R N 1.008 121.584 120.500 0.127 0.000 2.500 127 R HA 0.763 5.103 4.340 -0.000 0.000 0.277 127 R C -0.036 176.339 176.300 0.126 0.000 1.026 127 R CA -0.578 55.621 56.100 0.165 0.000 1.058 127 R CB 1.368 31.814 30.300 0.242 0.000 1.078 127 R HN 0.662 nan 8.270 nan 0.000 0.509 128 G N 0.801 109.670 108.800 0.114 0.000 3.137 128 G HA2 0.359 4.319 3.960 -0.000 0.000 0.196 128 G HA3 0.359 4.319 3.960 -0.000 0.000 0.196 128 G C -1.335 173.605 174.900 0.067 0.000 1.135 128 G CA -0.950 44.201 45.100 0.087 0.000 0.803 128 G HN 0.601 nan 8.290 nan 0.000 0.619 129 N N 0.605 119.341 118.700 0.061 0.000 2.380 129 N HA 0.623 5.363 4.740 -0.000 0.000 0.290 129 N C -2.940 172.609 175.510 0.064 0.000 1.236 129 N CA -1.205 51.877 53.050 0.053 0.000 0.780 129 N CB 2.922 41.439 38.487 0.049 0.000 1.438 129 N HN 0.301 nan 8.380 nan 0.000 0.491 130 P HA 0.146 nan 4.420 nan 0.000 0.278 130 P C -0.911 176.403 177.300 0.023 0.000 1.238 130 P CA -0.250 62.885 63.100 0.058 0.000 0.794 130 P CB 0.957 32.721 31.700 0.107 0.000 0.955 131 V N 4.518 124.431 119.914 -0.001 0.000 2.383 131 V HA 0.085 4.205 4.120 -0.000 0.000 0.275 131 V C 0.668 176.736 176.094 -0.044 0.000 1.036 131 V CA -0.784 61.501 62.300 -0.025 0.000 0.889 131 V CB 1.126 32.937 31.823 -0.021 0.000 0.985 131 V HN 0.470 nan 8.190 nan 0.000 0.459 132 L N 7.672 128.856 121.223 -0.065 0.000 2.361 132 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 132 L C -0.335 176.478 176.870 -0.096 0.000 1.113 132 L CA 0.601 55.371 54.840 -0.117 0.000 0.849 132 L CB 0.271 42.237 42.059 -0.155 0.000 1.155 132 L HN 0.510 nan 8.230 nan 0.000 0.452 133 I N 4.301 124.834 120.570 -0.062 0.000 2.389 133 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 133 I C 0.506 176.684 176.117 0.102 0.000 0.999 133 I CA -0.407 60.921 61.300 0.047 0.000 1.129 133 I CB 1.823 39.895 38.000 0.121 0.000 1.288 133 I HN 0.584 nan 8.210 nan 0.000 0.444 134 S N 4.056 119.780 115.700 0.040 0.000 2.593 134 S HA 0.147 4.617 4.470 -0.000 0.000 0.269 134 S C 1.495 175.784 174.600 -0.519 0.000 1.334 134 S CA -0.132 58.035 58.200 -0.056 0.000 1.015 134 S CB 1.368 64.645 63.200 0.128 0.000 0.912 134 S HN 0.761 nan 8.310 nan 0.000 0.541 135 K N 1.672 121.534 120.400 -0.897 0.000 2.074 135 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 135 K C 2.338 178.408 176.600 -0.884 0.000 1.048 135 K CA 2.235 57.480 56.287 -1.737 0.000 0.926 135 K CB -1.825 30.241 32.500 -0.722 0.000 0.713 135 K HN 0.802 nan 8.250 nan 0.000 0.444 136 S N 0.746 116.222 115.700 -0.373 0.000 2.392 136 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 136 S C 1.903 176.460 174.600 -0.072 0.000 1.041 136 S CA 1.732 59.841 58.200 -0.153 0.000 1.026 136 S CB -0.326 62.832 63.200 -0.071 0.000 0.845 136 S HN 0.361 nan 8.310 nan 0.000 0.465 137 L N -0.022 121.177 121.223 -0.040 0.000 2.446 137 L HA 0.336 4.676 4.340 -0.000 0.000 0.219 137 L C 1.979 178.992 176.870 0.239 0.000 1.116 137 L CA 0.367 55.264 54.840 0.096 0.000 0.844 137 L CB -1.121 41.007 42.059 0.116 0.000 0.970 137 L HN 0.109 nan 8.230 nan 0.000 0.457 138 F N 0.804 120.776 119.950 0.036 0.000 2.032 138 F HA -0.342 4.186 4.527 0.000 0.000 0.297 138 F C 2.531 178.348 175.800 0.028 0.000 1.125 138 F CA 1.588 59.609 58.000 0.035 0.000 1.202 138 F CB -1.467 37.562 39.000 0.049 0.000 0.958 138 F HN 0.252 nan 8.300 nan 0.000 0.491 139 N N 0.086 118.931 118.700 0.243 0.000 2.184 139 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 139 N C 1.720 177.287 175.510 0.095 0.000 1.011 139 N CA 1.293 54.423 53.050 0.132 0.000 0.867 139 N CB -0.174 38.367 38.487 0.090 0.000 0.993 139 N HN 0.168 nan 8.380 nan 0.000 0.433 140 E N 0.067 120.328 120.200 0.102 0.000 2.107 140 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 140 E C 1.805 178.442 176.600 0.063 0.000 0.982 140 E CA 0.267 56.710 56.400 0.072 0.000 0.809 140 E CB -0.315 29.425 29.700 0.067 0.000 0.756 140 E HN 0.422 nan 8.360 nan 0.000 0.459 141 I N 1.400 122.019 120.570 0.081 0.000 2.546 141 I HA -0.179 3.991 4.170 -0.000 0.000 0.255 141 I C 1.868 178.000 176.117 0.025 0.000 1.163 141 I CA 1.676 63.005 61.300 0.049 0.000 1.457 141 I CB -0.561 37.469 38.000 0.050 0.000 1.092 141 I HN 0.012 nan 8.210 nan 0.000 0.434 142 E N 1.347 121.567 120.200 0.034 0.000 2.268 142 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 142 E C 2.221 178.824 176.600 0.004 0.000 0.995 142 E CA 1.421 57.828 56.400 0.013 0.000 0.836 142 E CB -0.973 28.742 29.700 0.025 0.000 0.763 142 E HN 0.709 nan 8.360 nan 0.000 0.491 143 K N -0.162 120.246 120.400 0.014 0.000 2.296 143 K HA 0.356 4.676 4.320 -0.000 0.000 0.200 143 K C 1.353 177.951 176.600 -0.004 0.000 1.048 143 K CA 0.694 56.985 56.287 0.006 0.000 0.966 143 K CB -0.547 31.962 32.500 0.015 0.000 0.754 143 K HN 0.312 nan 8.250 nan 0.000 0.466 144 L N -0.061 121.161 121.223 -0.002 0.000 2.453 144 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 144 L C 1.003 177.859 176.870 -0.023 0.000 1.270 144 L CA 1.230 56.066 54.840 -0.007 0.000 0.822 144 L CB 0.150 42.207 42.059 -0.003 0.000 1.091 144 L HN 0.695 nan 8.230 nan 0.000 0.546 145 R N -0.701 119.784 120.500 -0.025 0.000 2.753 145 R HA 0.601 4.941 4.340 -0.000 0.000 0.272 145 R C 0.137 176.417 176.300 -0.033 0.000 1.034 145 R CA -0.048 56.028 56.100 -0.040 0.000 0.869 145 R CB -0.153 30.122 30.300 -0.043 0.000 1.264 145 R HN 1.775 nan 8.270 nan 0.000 0.481 146 G N 0.309 109.083 108.800 -0.043 0.000 2.562 146 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.250 146 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.250 146 G C -0.188 174.700 174.900 -0.019 0.000 1.269 146 G CA 0.813 45.894 45.100 -0.033 0.000 0.919 146 G HN 1.537 nan 8.290 nan 0.000 0.574 147 D N 0.023 120.419 120.400 -0.007 0.000 3.071 147 D HA 0.507 5.147 4.640 -0.000 0.000 0.259 147 D C 1.646 177.954 176.300 0.013 0.000 1.331 147 D CA 0.441 54.446 54.000 0.009 0.000 0.861 147 D CB 0.306 41.115 40.800 0.016 0.000 1.059 147 D HN 0.338 nan 8.370 nan 0.000 0.486 148 V N 0.455 120.374 119.914 0.008 0.000 2.278 148 V HA 0.352 4.472 4.120 -0.000 0.000 0.231 148 V C 1.338 177.442 176.094 0.017 0.000 1.048 148 V CA 1.218 63.525 62.300 0.011 0.000 1.015 148 V CB -0.952 30.875 31.823 0.006 0.000 0.652 148 V HN 0.634 nan 8.190 nan 0.000 0.466 149 G N -1.460 107.349 108.800 0.015 0.000 2.675 149 G HA2 0.177 4.137 3.960 -0.000 0.000 0.686 149 G HA3 0.177 4.137 3.960 -0.000 0.000 0.686 149 G C 0.329 175.240 174.900 0.019 0.000 1.215 149 G CA -0.236 44.874 45.100 0.017 0.000 0.777 149 G HN 1.136 nan 8.290 nan 0.000 0.638 150 A N 0.853 123.685 122.820 0.019 0.000 2.285 150 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 150 A C 2.383 179.984 177.584 0.029 0.000 1.188 150 A CA 2.211 54.263 52.037 0.025 0.000 0.707 150 A CB -0.301 18.713 19.000 0.023 0.000 0.771 150 A HN 0.756 nan 8.150 nan 0.000 0.488 151 R N -0.205 120.312 120.500 0.030 0.000 2.073 151 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 151 R C 1.980 178.302 176.300 0.037 0.000 1.134 151 R CA 1.768 57.889 56.100 0.035 0.000 0.952 151 R CB -0.810 29.512 30.300 0.036 0.000 0.850 151 R HN 0.403 nan 8.270 nan 0.000 0.433 152 V N 1.501 121.434 119.914 0.031 0.000 2.282 152 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 152 V C 2.488 178.602 176.094 0.033 0.000 1.057 152 V CA 1.986 64.304 62.300 0.030 0.000 1.032 152 V CB -0.431 31.407 31.823 0.024 0.000 0.645 152 V HN 0.275 nan 8.190 nan 0.000 0.447 153 I N -0.591 120.000 120.570 0.035 0.000 2.202 153 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 153 I C 2.307 178.450 176.117 0.042 0.000 1.091 153 I CA 1.560 62.883 61.300 0.039 0.000 1.368 153 I CB -0.342 37.685 38.000 0.045 0.000 1.058 153 I HN 0.248 nan 8.210 nan 0.000 0.410 154 L N 0.478 121.726 121.223 0.042 0.000 2.261 154 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 154 L C 1.548 178.454 176.870 0.060 0.000 1.114 154 L CA 0.918 55.785 54.840 0.045 0.000 0.777 154 L CB -0.625 41.457 42.059 0.038 0.000 0.910 154 L HN 0.357 nan 8.230 nan 0.000 0.440 155 N N 0.262 118.994 118.700 0.054 0.000 2.313 155 N HA 0.014 4.754 4.740 -0.000 0.000 0.207 155 N C 0.582 176.121 175.510 0.048 0.000 1.141 155 N CA 0.436 53.519 53.050 0.056 0.000 0.830 155 N CB 0.412 38.928 38.487 0.049 0.000 1.008 155 N HN 0.381 nan 8.380 nan 0.000 0.481 156 K N -0.144 120.284 120.400 0.046 0.000 2.533 156 K HA 0.192 4.512 4.320 -0.000 0.000 0.202 156 K C -0.485 176.140 176.600 0.041 0.000 1.096 156 K CA -0.271 56.039 56.287 0.039 0.000 1.056 156 K CB 1.290 33.810 32.500 0.033 0.000 0.890 156 K HN -0.023 nan 8.250 nan 0.000 0.552 157 I N 1.010 121.610 120.570 0.050 0.000 2.460 157 I HA 0.289 4.459 4.170 -0.000 0.000 0.298 157 I C -0.483 175.671 176.117 0.062 0.000 0.989 157 I CA -0.498 60.832 61.300 0.051 0.000 1.173 157 I CB 0.884 38.914 38.000 0.050 0.000 1.338 157 I HN -0.052 nan 8.210 nan 0.000 0.456 158 K N 7.308 127.740 120.400 0.054 0.000 2.379 158 K HA 0.256 4.576 4.320 -0.000 0.000 0.284 158 K C 1.035 177.684 176.600 0.081 0.000 1.044 158 K CA 0.436 56.758 56.287 0.058 0.000 0.974 158 K CB -0.598 31.926 32.500 0.041 0.000 0.962 158 K HN 0.849 nan 8.250 nan 0.000 0.474 159 I N -0.609 120.022 120.570 0.102 0.000 2.761 159 I HA -0.211 3.959 4.170 -0.000 0.000 0.266 159 I C 2.112 178.304 176.117 0.125 0.000 1.239 159 I CA 2.000 63.394 61.300 0.156 0.000 1.451 159 I CB -0.864 37.210 38.000 0.123 0.000 1.096 159 I HN 0.701 nan 8.210 nan 0.000 0.465 160 E N 2.308 122.554 120.200 0.077 0.000 2.110 160 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 160 E C 1.565 178.198 176.600 0.055 0.000 0.988 160 E CA 1.592 58.026 56.400 0.056 0.000 0.804 160 E CB -0.754 28.968 29.700 0.036 0.000 0.745 160 E HN 0.860 nan 8.360 nan 0.000 0.458 161 E N -0.892 119.340 120.200 0.055 0.000 2.411 161 E HA 0.436 4.786 4.350 -0.000 0.000 0.228 161 E C -1.176 175.453 176.600 0.048 0.000 1.169 161 E CA -0.368 56.056 56.400 0.040 0.000 1.421 161 E CB 0.187 29.904 29.700 0.029 0.000 1.333 161 E HN 0.201 nan 8.360 nan 0.000 0.434 162 L N -0.175 121.092 121.223 0.074 0.000 2.415 162 L HA 0.496 4.836 4.340 -0.000 0.000 0.256 162 L C -1.337 175.563 176.870 0.050 0.000 1.010 162 L CA -0.741 54.121 54.840 0.038 0.000 0.826 162 L CB 2.136 44.276 42.059 0.134 0.000 1.405 162 L HN 0.111 nan 8.230 nan 0.000 0.410 163 c N 1.382 119.898 118.600 -0.140 0.000 2.608 163 c HA 0.691 5.261 4.570 -0.000 0.000 0.325 163 c C -1.005 172.933 174.090 -0.254 0.000 1.147 163 c CA -1.158 55.155 56.329 -0.026 0.000 1.359 163 c CB 0.936 43.454 42.510 0.014 0.000 1.912 163 c HN 0.485 nan 8.230 nan 0.000 0.466 164 F N 4.585 124.562 119.950 0.045 0.000 2.507 164 F HA 0.791 5.318 4.527 -0.000 0.000 0.325 164 F C 0.250 176.075 175.800 0.042 0.000 1.116 164 F CA -0.823 57.203 58.000 0.044 0.000 0.930 164 F CB 1.443 40.464 39.000 0.036 0.000 1.146 164 F HN 0.445 nan 8.300 nan 0.000 0.447 165 I N -0.622 120.057 120.570 0.183 0.000 2.828 165 I HA 0.549 4.719 4.170 -0.000 0.000 0.302 165 I C -0.842 175.350 176.117 0.126 0.000 1.101 165 I CA -1.070 60.308 61.300 0.130 0.000 1.031 165 I CB 1.909 39.961 38.000 0.087 0.000 1.231 165 I HN 0.450 nan 8.210 nan 0.000 0.427 166 E N 3.408 123.672 120.200 0.107 0.000 2.229 166 E HA 0.426 4.776 4.350 -0.000 0.000 0.283 166 E C -0.910 175.761 176.600 0.117 0.000 1.030 166 E CA -0.044 56.425 56.400 0.116 0.000 0.836 166 E CB 1.593 31.347 29.700 0.089 0.000 1.068 166 E HN 0.703 nan 8.360 nan 0.000 0.401 167 C N 1.380 120.768 119.300 0.147 0.000 2.973 167 C HA 0.478 4.938 4.460 -0.000 0.000 0.329 167 C C 0.975 176.032 174.990 0.112 0.000 1.327 167 C CA -0.880 58.197 59.018 0.098 0.000 1.632 167 C CB 1.207 28.981 27.740 0.057 0.000 2.098 167 C HN 0.852 nan 8.230 nan 0.000 0.469 168 S N 0.163 115.861 115.700 -0.005 0.000 2.612 168 S HA 0.020 4.490 4.470 -0.000 0.000 0.253 168 S C 0.879 175.167 174.600 -0.519 0.000 1.346 168 S CA 0.396 58.506 58.200 -0.150 0.000 0.976 168 S CB 0.089 63.233 63.200 -0.094 0.000 0.949 168 S HN 0.899 nan 8.310 nan 0.000 0.584 169 E N 0.669 120.371 120.200 -0.830 0.000 2.333 169 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 169 E C 1.959 178.389 176.600 -0.284 0.000 1.007 169 E CA 0.917 56.822 56.400 -0.824 0.000 0.845 169 E CB -1.132 28.298 29.700 -0.450 0.000 0.766 169 E HN 0.881 nan 8.360 nan 0.000 0.507 170 G N 0.614 109.318 108.800 -0.160 0.000 2.503 170 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 170 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 170 G C 1.527 176.445 174.900 0.030 0.000 1.131 170 G CA 1.048 46.154 45.100 0.009 0.000 0.756 170 G HN 0.284 nan 8.290 nan 0.000 0.572 171 V N 0.410 120.317 119.914 -0.012 0.000 3.241 171 V HA 0.037 4.157 4.120 -0.000 0.000 0.269 171 V C 2.303 178.429 176.094 0.054 0.000 1.151 171 V CA 1.039 63.359 62.300 0.034 0.000 1.158 171 V CB -0.175 31.676 31.823 0.048 0.000 0.764 171 V HN 0.389 nan 8.190 nan 0.000 0.508 172 L N -1.018 120.229 121.223 0.040 0.000 2.664 172 L HA 0.368 4.708 4.340 -0.000 0.000 0.233 172 L C 0.464 177.373 176.870 0.066 0.000 1.113 172 L CA 0.179 55.056 54.840 0.060 0.000 0.896 172 L CB 0.321 42.421 42.059 0.069 0.000 1.163 172 L HN 0.175 nan 8.230 nan 0.000 0.497 173 I N 1.182 121.805 120.570 0.087 0.000 2.353 173 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 173 I C -0.750 175.492 176.117 0.210 0.000 0.992 173 I CA -0.505 60.881 61.300 0.143 0.000 1.268 173 I CB 1.266 39.358 38.000 0.154 0.000 1.387 173 I HN 0.065 nan 8.210 nan 0.000 0.478 174 D N 6.159 126.663 120.400 0.173 0.000 2.645 174 D HA 0.267 4.907 4.640 -0.000 0.000 0.228 174 D C -0.084 176.306 176.300 0.149 0.000 1.148 174 D CA -0.667 53.413 54.000 0.134 0.000 0.860 174 D CB 2.600 43.447 40.800 0.077 0.000 1.548 174 D HN 0.600 nan 8.370 nan 0.000 0.460 175 I N -1.430 119.204 120.570 0.107 0.000 3.832 175 I HA 0.157 4.327 4.170 -0.000 0.000 0.324 175 I C 0.757 176.906 176.117 0.052 0.000 1.447 175 I CA -0.297 61.065 61.300 0.102 0.000 1.242 175 I CB -0.300 37.738 38.000 0.064 0.000 1.212 175 I HN 0.271 nan 8.210 nan 0.000 0.415 176 D N 1.687 122.117 120.400 0.049 0.000 2.346 176 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 176 D C 1.057 177.378 176.300 0.034 0.000 1.001 176 D CA 0.337 54.356 54.000 0.032 0.000 0.871 176 D CB 0.339 41.160 40.800 0.034 0.000 0.943 176 D HN 0.432 nan 8.370 nan 0.000 0.518 177 K N 1.183 121.610 120.400 0.044 0.000 2.518 177 K HA 0.530 4.850 4.320 -0.000 0.000 0.244 177 K C 0.708 177.327 176.600 0.032 0.000 1.232 177 K CA 0.327 56.635 56.287 0.036 0.000 1.189 177 K CB -1.138 31.383 32.500 0.036 0.000 1.737 177 K HN 0.713 nan 8.250 nan 0.000 0.333 178 K N 0.000 120.416 120.400 0.026 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.300 56.287 0.021 0.000 0.838 178 K CB 0.000 32.508 32.500 0.013 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543