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 2p31_1_A DATA FIRST_RESID 23 DATA SEQUENCE QDFYDFKAVN IRGKLVSLEK YRGSVSLVVN VASECGFTDQ HYRALQQLQR DATA SEQUENCE DLGPHHFNVL AFPCNQFGQQ EPDSNKEIES FARRTYSVSF PMFSKIAVTG DATA SEQUENCE TGAHPAFKYL AQTSGKEPTW NFWKYLVAPD GKVVGAWDPT VSVEEVRPQI DATA SEQUENCE TALVR 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 175.912 176.000 -0.147 0.000 1.003 23 Q CA 0.000 55.724 55.803 -0.132 0.000 1.022 23 Q CB 0.000 28.690 28.738 -0.080 0.000 1.108 24 D N -0.903 119.262 120.400 -0.391 0.000 2.664 24 D HA 0.332 4.971 4.640 -0.000 0.000 0.292 24 D C 0.210 176.070 176.300 -0.734 0.000 1.214 24 D CA -0.734 52.947 54.000 -0.532 0.000 0.932 24 D CB 0.230 40.941 40.800 -0.148 0.000 1.420 24 D HN 0.294 nan 8.370 nan 0.000 0.471 25 F N -0.201 119.278 119.950 -0.785 0.000 2.216 25 F HA -0.043 4.484 4.527 -0.001 0.000 0.300 25 F C 0.813 176.540 175.800 -0.121 0.000 1.085 25 F CA 1.099 58.842 58.000 -0.429 0.000 1.326 25 F CB -0.029 38.711 39.000 -0.434 0.000 1.027 25 F HN 0.336 nan 8.300 nan 0.000 0.497 26 Y N -0.017 120.250 120.300 -0.054 0.000 2.477 26 Y HA 0.058 4.608 4.550 -0.001 0.000 0.303 26 Y C 1.457 177.244 175.900 -0.189 0.000 1.202 26 Y CA -0.232 57.831 58.100 -0.061 0.000 1.282 26 Y CB -0.983 37.517 38.460 0.067 0.000 1.071 26 Y HN 0.091 nan 8.280 nan 0.000 0.510 27 D N -1.062 119.176 120.400 -0.271 0.000 2.360 27 D HA 0.042 4.681 4.640 -0.000 0.000 0.210 27 D C 0.047 176.046 176.300 -0.502 0.000 1.047 27 D CA 0.361 54.111 54.000 -0.418 0.000 0.854 27 D CB 0.143 40.575 40.800 -0.614 0.000 0.936 27 D HN 0.082 nan 8.370 nan 0.000 0.514 28 F N 1.140 120.955 119.950 -0.226 0.000 2.380 28 F HA 0.348 4.875 4.527 -0.000 0.000 0.321 28 F C 1.140 176.897 175.800 -0.071 0.000 1.103 28 F CA -0.370 57.526 58.000 -0.174 0.000 1.067 28 F CB 1.014 39.853 39.000 -0.268 0.000 1.265 28 F HN -0.555 nan 8.300 nan 0.000 0.517 29 K N 0.867 121.414 120.400 0.244 0.000 2.328 29 K HA 0.884 5.204 4.320 -0.000 0.000 0.246 29 K C -1.356 175.450 176.600 0.344 0.000 0.955 29 K CA -1.147 55.270 56.287 0.217 0.000 0.817 29 K CB 2.419 35.008 32.500 0.149 0.000 1.208 29 K HN 0.670 nan 8.250 nan 0.000 0.432 30 A N 1.224 124.255 122.820 0.350 0.000 2.520 30 A HA 0.452 4.772 4.320 -0.000 0.000 0.298 30 A C -1.058 176.785 177.584 0.430 0.000 1.051 30 A CA -0.707 51.607 52.037 0.461 0.000 0.690 30 A CB 1.364 20.577 19.000 0.356 0.000 1.281 30 A HN 0.350 nan 8.150 nan 0.000 0.402 31 V N 3.718 123.860 119.914 0.380 0.000 2.508 31 V HA 0.170 4.290 4.120 -0.000 0.000 0.281 31 V C 0.736 177.021 176.094 0.318 0.000 1.041 31 V CA -0.413 62.053 62.300 0.278 0.000 1.016 31 V CB 0.398 32.339 31.823 0.195 0.000 0.984 31 V HN 1.034 nan 8.190 nan 0.000 0.478 32 N N 4.723 123.523 118.700 0.166 0.000 2.354 32 N HA 0.047 4.787 4.740 -0.000 0.000 0.246 32 N C 0.884 176.371 175.510 -0.039 0.000 1.285 32 N CA -0.214 52.786 53.050 -0.083 0.000 0.925 32 N CB 0.635 38.969 38.487 -0.254 0.000 1.174 32 N HN 0.549 nan 8.380 nan 0.000 0.478 33 I N -0.529 119.969 120.570 -0.119 0.000 2.614 33 I HA -0.093 4.077 4.170 -0.000 0.000 0.258 33 I C 1.677 177.787 176.117 -0.012 0.000 1.189 33 I CA 0.861 62.143 61.300 -0.030 0.000 1.462 33 I CB 0.028 38.009 38.000 -0.032 0.000 1.092 33 I HN 0.471 nan 8.210 nan 0.000 0.442 34 R N 0.310 120.791 120.500 -0.032 0.000 2.317 34 R HA 0.201 4.541 4.340 -0.000 0.000 0.208 34 R C 1.213 177.516 176.300 0.004 0.000 0.914 34 R CA 0.653 56.745 56.100 -0.013 0.000 1.060 34 R CB 0.266 30.551 30.300 -0.025 0.000 1.015 34 R HN 0.467 nan 8.270 nan 0.000 0.498 35 G N 1.888 110.699 108.800 0.018 0.000 2.141 35 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.231 35 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.231 35 G C -0.056 174.867 174.900 0.038 0.000 0.984 35 G CA -0.083 45.038 45.100 0.036 0.000 0.660 35 G HN 0.306 nan 8.290 nan 0.000 0.525 36 K N 0.570 120.988 120.400 0.031 0.000 2.234 36 K HA 0.636 4.956 4.320 -0.000 0.000 0.277 36 K C 0.389 177.030 176.600 0.068 0.000 1.038 36 K CA -1.045 55.263 56.287 0.035 0.000 0.888 36 K CB 0.728 33.237 32.500 0.014 0.000 1.091 36 K HN 0.161 nan 8.250 nan 0.000 0.467 37 L N 6.003 127.273 121.223 0.078 0.000 2.455 37 L HA 0.176 4.515 4.340 -0.000 0.000 0.272 37 L C -0.803 176.131 176.870 0.108 0.000 1.174 37 L CA 0.262 55.168 54.840 0.110 0.000 0.869 37 L CB 0.985 43.099 42.059 0.090 0.000 1.130 37 L HN 0.453 nan 8.230 nan 0.000 0.474 38 V N 1.731 121.743 119.914 0.163 0.000 2.962 38 V HA 0.674 4.794 4.120 -0.000 0.000 0.313 38 V C -0.321 175.869 176.094 0.160 0.000 1.099 38 V CA -0.632 61.757 62.300 0.148 0.000 0.971 38 V CB 1.701 33.631 31.823 0.180 0.000 1.028 38 V HN 0.836 nan 8.190 nan 0.000 0.430 39 S N 2.251 118.004 115.700 0.089 0.000 2.475 39 S HA 0.517 4.987 4.470 -0.000 0.000 0.281 39 S C 0.789 175.434 174.600 0.075 0.000 1.198 39 S CA -0.711 57.529 58.200 0.066 0.000 1.063 39 S CB 0.594 63.799 63.200 0.009 0.000 0.972 39 S HN 0.773 nan 8.310 nan 0.000 0.486 40 L N 4.152 125.454 121.223 0.131 0.000 2.551 40 L HA 0.011 4.351 4.340 -0.000 0.000 0.228 40 L C 2.186 179.140 176.870 0.139 0.000 1.153 40 L CA 0.473 55.461 54.840 0.246 0.000 0.851 40 L CB -0.338 41.843 42.059 0.204 0.000 0.959 40 L HN 0.674 nan 8.230 nan 0.000 0.451 41 E N 1.389 121.601 120.200 0.020 0.000 2.219 41 E HA -0.251 4.098 4.350 -0.000 0.000 0.198 41 E C 1.978 178.478 176.600 -0.166 0.000 0.998 41 E CA 1.335 57.704 56.400 -0.052 0.000 0.818 41 E CB -0.124 29.547 29.700 -0.049 0.000 0.741 41 E HN 0.653 nan 8.360 nan 0.000 0.477 42 K N -0.100 120.147 120.400 -0.254 0.000 2.360 42 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 42 K C 1.091 177.384 176.600 -0.511 0.000 1.046 42 K CA 1.144 57.198 56.287 -0.388 0.000 0.945 42 K CB -0.234 31.961 32.500 -0.509 0.000 0.750 42 K HN 0.160 nan 8.250 nan 0.000 0.464 43 Y N 1.406 121.562 120.300 -0.239 0.000 2.457 43 Y HA 0.234 4.784 4.550 -0.000 0.000 0.263 43 Y C 0.751 176.075 175.900 -0.960 0.000 1.164 43 Y CA -0.842 56.984 58.100 -0.457 0.000 1.274 43 Y CB 0.049 38.326 38.460 -0.305 0.000 1.097 43 Y HN -0.016 nan 8.280 nan 0.000 0.523 44 R N 0.490 120.559 120.500 -0.719 0.000 2.570 44 R HA 0.282 4.622 4.340 -0.000 0.000 0.277 44 R C 1.232 177.405 176.300 -0.213 0.000 1.039 44 R CA 1.324 57.114 56.100 -0.517 0.000 1.065 44 R CB -0.056 30.153 30.300 -0.150 0.000 0.964 44 R HN 0.571 nan 8.270 nan 0.000 0.428 45 G N 1.959 110.719 108.800 -0.067 0.000 2.217 45 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 45 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 45 G C -0.101 174.703 174.900 -0.161 0.000 0.990 45 G CA 0.331 45.438 45.100 0.011 0.000 0.627 45 G HN 0.862 nan 8.290 nan 0.000 0.522 46 S N -0.623 114.867 115.700 -0.350 0.000 2.638 46 S HA 0.792 5.262 4.470 -0.000 0.000 0.298 46 S C 0.013 174.632 174.600 0.031 0.000 1.111 46 S CA -0.123 57.808 58.200 -0.449 0.000 1.027 46 S CB 2.610 65.462 63.200 -0.581 0.000 1.064 46 S HN 1.014 nan 8.310 nan 0.000 0.525 47 V N 2.593 122.575 119.914 0.114 0.000 2.509 47 V HA 0.558 4.678 4.120 -0.000 0.000 0.284 47 V C 0.066 176.267 176.094 0.179 0.000 1.047 47 V CA -0.364 62.086 62.300 0.249 0.000 0.952 47 V CB 1.252 33.285 31.823 0.350 0.000 0.988 47 V HN 0.980 nan 8.190 nan 0.000 0.469 48 S N 4.273 120.060 115.700 0.145 0.000 2.521 48 S HA 0.632 5.102 4.470 -0.000 0.000 0.295 48 S C -0.889 173.714 174.600 0.004 0.000 1.098 48 S CA -0.469 57.691 58.200 -0.067 0.000 0.999 48 S CB 1.706 64.912 63.200 0.010 0.000 1.034 48 S HN 0.557 nan 8.310 nan 0.000 0.483 49 L N 4.275 125.465 121.223 -0.055 0.000 2.277 49 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 49 L C -1.071 175.803 176.870 0.006 0.000 1.028 49 L CA -0.349 54.550 54.840 0.098 0.000 0.835 49 L CB 0.778 42.998 42.059 0.268 0.000 1.215 49 L HN 0.467 nan 8.230 nan 0.000 0.425 50 V N 6.061 125.983 119.914 0.014 0.000 2.385 50 V HA 0.440 4.559 4.120 -0.000 0.000 0.269 50 V C -0.118 176.120 176.094 0.240 0.000 1.043 50 V CA -0.485 61.849 62.300 0.058 0.000 0.906 50 V CB 1.228 32.877 31.823 -0.291 0.000 0.995 50 V HN 0.461 nan 8.190 nan 0.000 0.467 51 V N 5.406 125.496 119.914 0.293 0.000 2.588 51 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 51 V C -0.168 176.104 176.094 0.298 0.000 1.042 51 V CA -1.023 61.431 62.300 0.256 0.000 0.877 51 V CB 2.198 34.088 31.823 0.111 0.000 0.996 51 V HN 0.967 nan 8.190 nan 0.000 0.425 52 N N 4.338 123.160 118.700 0.204 0.000 2.422 52 N HA 0.418 5.157 4.740 -0.000 0.000 0.264 52 N C -0.491 174.825 175.510 -0.323 0.000 1.063 52 N CA -0.300 52.762 53.050 0.020 0.000 0.959 52 N CB 2.123 40.595 38.487 -0.027 0.000 1.087 52 N HN 0.575 nan 8.380 nan 0.000 0.483 53 V N -1.154 118.557 119.914 -0.339 0.000 2.881 53 V HA 1.020 5.139 4.120 -0.000 0.000 0.316 53 V C -0.074 175.743 176.094 -0.462 0.000 1.070 53 V CA -1.072 60.792 62.300 -0.727 0.000 0.976 53 V CB 1.051 32.716 31.823 -0.264 0.000 1.038 53 V HN 1.012 nan 8.190 nan 0.000 0.446 54 A N 1.740 124.283 122.820 -0.462 0.000 2.556 54 A HA 0.772 5.092 4.320 -0.000 0.000 0.294 54 A C 0.290 178.069 177.584 0.326 0.000 1.091 54 A CA 0.011 52.035 52.037 -0.022 0.000 0.704 54 A CB 1.705 20.657 19.000 -0.080 0.000 1.300 54 A HN 0.944 nan 8.150 nan 0.000 0.406 55 S N -0.368 115.459 115.700 0.212 0.000 2.492 55 S HA 0.066 4.536 4.470 -0.000 0.000 0.218 55 S C 0.811 175.442 174.600 0.052 0.000 1.016 55 S CA 0.682 58.953 58.200 0.118 0.000 0.916 55 S CB 0.093 63.130 63.200 -0.272 0.000 0.791 55 S HN 0.744 nan 8.310 nan 0.000 0.513 56 E N -0.042 120.212 120.200 0.090 0.000 2.538 56 E HA 0.171 4.521 4.350 -0.000 0.000 0.207 56 E C -0.075 176.628 176.600 0.170 0.000 1.002 56 E CA -0.224 56.226 56.400 0.083 0.000 0.952 56 E CB 0.536 30.255 29.700 0.032 0.000 1.031 56 E HN 0.260 nan 8.360 nan 0.000 0.476 57 C N 0.605 120.066 119.300 0.269 0.000 2.604 57 C HA 0.309 4.769 4.460 -0.000 0.000 0.396 57 C C 2.288 177.449 174.990 0.285 0.000 1.282 57 C CA 0.179 59.403 59.018 0.343 0.000 2.292 57 C CB 0.325 28.379 27.740 0.522 0.000 2.633 57 C HN 0.617 nan 8.230 nan 0.000 0.620 58 G N 2.370 111.291 108.800 0.200 0.000 2.442 58 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 58 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 58 G C 0.970 175.865 174.900 -0.009 0.000 1.141 58 G CA 0.822 45.938 45.100 0.027 0.000 0.763 58 G HN 0.784 nan 8.290 nan 0.000 0.554 59 F N 1.296 121.376 119.950 0.217 0.000 2.771 59 F HA 0.089 4.616 4.527 -0.000 0.000 0.299 59 F C 2.733 178.506 175.800 -0.046 0.000 1.177 59 F CA 0.973 59.051 58.000 0.129 0.000 1.450 59 F CB -0.352 38.723 39.000 0.125 0.000 1.114 59 F HN 0.008 nan 8.300 nan 0.000 0.587 60 T N -0.709 113.994 114.554 0.249 0.000 2.737 60 T HA -0.211 4.139 4.350 -0.000 0.000 0.265 60 T C 1.606 176.448 174.700 0.236 0.000 1.038 60 T CA 1.845 64.148 62.100 0.337 0.000 1.144 60 T CB -0.284 68.927 68.868 0.571 0.000 0.866 60 T HN 0.267 nan 8.240 nan 0.000 0.434 61 D N 0.637 121.170 120.400 0.223 0.000 2.091 61 D HA -0.066 4.573 4.640 -0.000 0.000 0.199 61 D C 2.681 178.986 176.300 0.009 0.000 0.980 61 D CA 1.695 55.804 54.000 0.181 0.000 0.831 61 D CB -0.229 40.731 40.800 0.266 0.000 0.987 61 D HN 0.404 nan 8.370 nan 0.000 0.460 62 Q N -0.439 119.361 119.800 0.001 0.000 2.084 62 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 62 Q C 2.118 177.996 176.000 -0.204 0.000 0.978 62 Q CA 2.203 57.955 55.803 -0.084 0.000 0.844 62 Q CB -1.302 27.384 28.738 -0.088 0.000 0.898 62 Q HN 0.619 nan 8.270 nan 0.000 0.426 63 H N -1.782 117.122 119.070 -0.276 0.000 2.357 63 H HA 0.033 4.588 4.556 -0.001 0.000 0.301 63 H C 1.860 177.004 175.328 -0.308 0.000 1.082 63 H CA 1.921 57.704 56.048 -0.441 0.000 1.342 63 H CB -0.041 29.047 29.762 -1.122 0.000 1.389 63 H HN 0.668 nan 8.280 nan 0.000 0.511 64 Y N 0.410 120.567 120.300 -0.238 0.000 2.242 64 Y HA -0.166 4.385 4.550 0.001 0.000 0.291 64 Y C 2.487 178.256 175.900 -0.219 0.000 1.137 64 Y CA 1.007 58.949 58.100 -0.265 0.000 1.181 64 Y CB 0.126 38.066 38.460 -0.867 0.000 0.989 64 Y HN 0.056 nan 8.280 nan 0.000 0.527 65 R N -0.521 119.916 120.500 -0.105 0.000 2.081 65 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 65 R C 2.472 178.796 176.300 0.040 0.000 1.131 65 R CA 1.188 57.308 56.100 0.034 0.000 0.960 65 R CB -0.525 29.803 30.300 0.046 0.000 0.856 65 R HN 0.293 nan 8.270 nan 0.000 0.436 66 A N 0.965 123.765 122.820 -0.034 0.000 1.929 66 A HA -0.071 4.248 4.320 -0.000 0.000 0.216 66 A C 2.142 179.726 177.584 0.001 0.000 1.176 66 A CA 0.963 52.966 52.037 -0.056 0.000 0.628 66 A CB -0.380 18.519 19.000 -0.169 0.000 0.816 66 A HN 0.155 nan 8.150 nan 0.000 0.444 67 L N -1.030 120.214 121.223 0.035 0.000 2.093 67 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 67 L C 2.799 179.819 176.870 0.250 0.000 1.085 67 L CA 1.528 56.401 54.840 0.054 0.000 0.755 67 L CB -0.361 41.643 42.059 -0.092 0.000 0.904 67 L HN 0.427 nan 8.230 nan 0.000 0.435 68 Q N 0.101 120.145 119.800 0.406 0.000 2.079 68 Q HA -0.239 4.100 4.340 -0.000 0.000 0.200 68 Q C 2.132 178.280 176.000 0.247 0.000 0.974 68 Q CA 1.569 57.626 55.803 0.423 0.000 0.840 68 Q CB -0.140 28.790 28.738 0.320 0.000 0.898 68 Q HN 0.265 nan 8.270 nan 0.000 0.430 69 Q N -0.474 119.419 119.800 0.156 0.000 2.124 69 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 69 Q C 1.798 177.849 176.000 0.086 0.000 0.977 69 Q CA 1.196 57.056 55.803 0.096 0.000 0.850 69 Q CB -0.473 28.292 28.738 0.046 0.000 0.901 69 Q HN 0.451 nan 8.270 nan 0.000 0.429 70 L N 0.119 121.393 121.223 0.085 0.000 2.046 70 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 70 L C 2.289 179.270 176.870 0.186 0.000 1.077 70 L CA 2.098 56.971 54.840 0.055 0.000 0.747 70 L CB -0.666 41.418 42.059 0.042 0.000 0.896 70 L HN 0.302 nan 8.230 nan 0.000 0.432 71 Q N -0.500 119.490 119.800 0.317 0.000 2.084 71 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 71 Q C 2.455 178.622 176.000 0.279 0.000 0.978 71 Q CA 1.791 57.830 55.803 0.393 0.000 0.844 71 Q CB -0.260 28.746 28.738 0.447 0.000 0.898 71 Q HN 0.385 nan 8.270 nan 0.000 0.426 72 R N -0.254 120.370 120.500 0.207 0.000 2.094 72 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 72 R C 1.272 177.652 176.300 0.133 0.000 1.137 72 R CA 1.973 58.163 56.100 0.148 0.000 0.943 72 R CB -0.164 30.204 30.300 0.113 0.000 0.850 72 R HN 0.385 nan 8.270 nan 0.000 0.433 73 D N -0.281 120.179 120.400 0.100 0.000 2.137 73 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 73 D C 1.715 178.059 176.300 0.073 0.000 0.970 73 D CA 1.042 55.076 54.000 0.058 0.000 0.837 73 D CB 0.140 40.932 40.800 -0.013 0.000 0.981 73 D HN 0.282 nan 8.370 nan 0.000 0.475 74 L N -0.193 121.068 121.223 0.063 0.000 2.638 74 L HA 0.278 4.617 4.340 -0.000 0.000 0.232 74 L C 2.279 179.361 176.870 0.354 0.000 1.099 74 L CA 0.170 55.045 54.840 0.058 0.000 0.883 74 L CB 0.069 41.892 42.059 -0.393 0.000 1.136 74 L HN -0.012 nan 8.230 nan 0.000 0.492 75 G N 2.161 111.212 108.800 0.418 0.000 2.505 75 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 75 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 75 G C -0.787 174.292 174.900 0.299 0.000 1.145 75 G CA 0.808 46.147 45.100 0.398 0.000 0.761 75 G HN 0.312 nan 8.290 nan 0.000 0.571 76 P HA 0.006 nan 4.420 nan 0.000 0.234 76 P C 0.625 177.889 177.300 -0.060 0.000 1.167 76 P CA 0.765 63.914 63.100 0.081 0.000 0.763 76 P CB 0.080 31.801 31.700 0.035 0.000 0.835 77 H N -2.094 117.077 119.070 0.168 0.000 2.503 77 H HA 0.166 4.722 4.556 -0.001 0.000 0.296 77 H C -0.317 175.187 175.328 0.293 0.000 1.097 77 H CA -0.276 55.876 56.048 0.172 0.000 1.055 77 H CB -0.683 29.149 29.762 0.117 0.000 1.580 77 H HN 0.340 nan 8.280 nan 0.000 0.546 78 H N -0.362 118.843 119.070 0.225 0.000 2.889 78 H HA -0.208 4.348 4.556 -0.001 0.000 0.324 78 H C -1.358 174.140 175.328 0.283 0.000 1.274 78 H CA 0.117 56.287 56.048 0.203 0.000 1.176 78 H CB -1.248 28.604 29.762 0.149 0.000 1.479 78 H HN 0.349 nan 8.280 nan 0.000 0.438 79 F N 1.760 121.829 119.950 0.198 0.000 2.591 79 F HA 0.584 5.110 4.527 -0.001 0.000 0.309 79 F C -1.591 174.284 175.800 0.125 0.000 1.098 79 F CA -0.715 57.362 58.000 0.129 0.000 0.937 79 F CB 1.477 40.552 39.000 0.124 0.000 1.250 79 F HN 0.111 nan 8.300 nan 0.000 0.447 80 N N 3.569 121.601 118.700 -1.113 0.000 2.264 80 N HA 0.377 5.117 4.740 -0.000 0.000 0.288 80 N C -1.700 173.094 175.510 -1.195 0.000 1.094 80 N CA -0.549 51.958 53.050 -0.906 0.000 0.817 80 N CB 2.884 41.151 38.487 -0.367 0.000 1.604 80 N HN 0.366 nan 8.380 nan 0.000 0.473 81 V N 2.225 121.733 119.914 -0.678 0.000 2.572 81 V HA 0.195 4.314 4.120 -0.000 0.000 0.291 81 V C 0.314 176.258 176.094 -0.251 0.000 1.039 81 V CA -0.020 62.013 62.300 -0.446 0.000 1.055 81 V CB 0.261 31.670 31.823 -0.691 0.000 0.969 81 V HN 0.383 nan 8.190 nan 0.000 0.482 82 L N 5.393 126.550 121.223 -0.110 0.000 2.324 82 L HA 0.648 4.988 4.340 -0.000 0.000 0.274 82 L C 0.272 177.289 176.870 0.244 0.000 1.012 82 L CA -0.343 54.578 54.840 0.136 0.000 0.859 82 L CB 1.258 43.414 42.059 0.162 0.000 1.224 82 L HN 0.705 nan 8.230 nan 0.000 0.429 83 A N 3.878 126.841 122.820 0.237 0.000 2.260 83 A HA 0.747 5.067 4.320 -0.000 0.000 0.308 83 A C -0.940 176.774 177.584 0.218 0.000 1.254 83 A CA -0.178 52.015 52.037 0.259 0.000 0.874 83 A CB 0.114 19.328 19.000 0.356 0.000 1.153 83 A HN 0.541 nan 8.150 nan 0.000 0.527 84 F N 3.996 124.099 119.950 0.255 0.000 2.403 84 F HA 0.393 4.920 4.527 -0.000 0.000 0.355 84 F C -2.222 173.616 175.800 0.062 0.000 1.119 84 F CA -2.168 55.951 58.000 0.199 0.000 1.007 84 F CB 2.125 41.200 39.000 0.126 0.000 1.194 84 F HN 0.360 nan 8.300 nan 0.000 0.443 85 P HA 0.092 nan 4.420 nan 0.000 0.271 85 P C -0.863 176.460 177.300 0.038 0.000 1.218 85 P CA -0.252 62.914 63.100 0.109 0.000 0.780 85 P CB 0.936 32.713 31.700 0.129 0.000 0.901 86 C N 3.441 122.717 119.300 -0.039 0.000 2.642 86 C HA 0.390 4.849 4.460 -0.000 0.000 0.344 86 C C 0.798 175.714 174.990 -0.122 0.000 1.110 86 C CA -0.390 58.569 59.018 -0.099 0.000 1.298 86 C CB 0.350 28.008 27.740 -0.137 0.000 1.827 86 C HN 0.560 nan 8.230 nan 0.000 0.467 87 N N 2.038 120.653 118.700 -0.143 0.000 2.276 87 N HA 0.137 4.877 4.740 -0.000 0.000 0.212 87 N C 1.353 176.722 175.510 -0.235 0.000 1.127 87 N CA 0.359 53.320 53.050 -0.148 0.000 0.834 87 N CB 0.176 38.605 38.487 -0.097 0.000 1.014 87 N HN 0.833 nan 8.380 nan 0.000 0.491 88 Q N -1.036 118.519 119.800 -0.408 0.000 2.269 88 Q HA 0.075 4.415 4.340 -0.000 0.000 0.201 88 Q C -0.498 175.112 176.000 -0.650 0.000 0.946 88 Q CA 0.717 56.146 55.803 -0.624 0.000 0.877 88 Q CB 0.267 28.408 28.738 -0.994 0.000 0.963 88 Q HN 0.296 nan 8.270 nan 0.000 0.472 89 F N 0.067 119.843 119.950 -0.290 0.000 2.291 89 F HA 0.383 4.910 4.527 -0.001 0.000 0.368 89 F C 0.951 176.374 175.800 -0.629 0.000 1.085 89 F CA -0.328 57.372 58.000 -0.500 0.000 1.165 89 F CB 1.136 39.630 39.000 -0.844 0.000 1.429 89 F HN 0.081 nan 8.300 nan 0.000 0.503 90 G N 1.713 110.492 108.800 -0.035 0.000 2.162 90 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 90 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 90 G C 0.377 175.296 174.900 0.032 0.000 0.976 90 G CA -0.008 45.164 45.100 0.120 0.000 0.655 90 G HN 0.557 nan 8.290 nan 0.000 0.533 91 Q N -1.512 118.260 119.800 -0.048 0.000 2.443 91 Q HA -0.215 4.124 4.340 -0.000 0.000 0.337 91 Q C 1.009 176.988 176.000 -0.034 0.000 1.401 91 Q CA 1.681 57.451 55.803 -0.054 0.000 0.943 91 Q CB -1.616 27.105 28.738 -0.028 0.000 1.177 91 Q HN 0.866 nan 8.270 nan 0.000 0.394 92 Q N -0.220 119.547 119.800 -0.056 0.000 2.220 92 Q HA 0.130 4.470 4.340 -0.000 0.000 0.205 92 Q C -0.081 175.908 176.000 -0.018 0.000 0.865 92 Q CA 0.071 55.864 55.803 -0.016 0.000 0.960 92 Q CB 0.635 29.375 28.738 0.003 0.000 1.097 92 Q HN 0.284 nan 8.270 nan 0.000 0.493 93 E N 0.841 121.018 120.200 -0.039 0.000 3.935 93 E HA 0.119 4.469 4.350 -0.000 0.000 0.226 93 E C -2.129 174.455 176.600 -0.027 0.000 1.220 93 E CA -1.640 54.745 56.400 -0.025 0.000 1.226 93 E CB 0.711 30.398 29.700 -0.021 0.000 1.237 93 E HN -0.035 nan 8.360 nan 0.000 0.417 94 P HA 0.063 nan 4.420 nan 0.000 0.231 94 P C -0.270 177.020 177.300 -0.017 0.000 1.168 94 P CA 0.290 63.376 63.100 -0.024 0.000 0.779 94 P CB 0.567 32.254 31.700 -0.022 0.000 0.844 95 D N 0.284 120.675 120.400 -0.016 0.000 2.423 95 D HA 0.136 4.776 4.640 -0.000 0.000 0.255 95 D C 0.766 177.071 176.300 0.009 0.000 1.174 95 D CA -0.080 53.915 54.000 -0.008 0.000 1.008 95 D CB 0.534 41.323 40.800 -0.018 0.000 1.101 95 D HN 0.039 nan 8.370 nan 0.000 0.516 96 S N 0.172 115.881 115.700 0.015 0.000 2.600 96 S HA 0.067 4.537 4.470 -0.000 0.000 0.265 96 S C 1.114 175.738 174.600 0.039 0.000 1.325 96 S CA -0.562 57.652 58.200 0.024 0.000 1.002 96 S CB 0.679 63.892 63.200 0.021 0.000 0.921 96 S HN 0.292 nan 8.310 nan 0.000 0.554 97 N N 1.512 120.238 118.700 0.044 0.000 2.061 97 N HA -0.153 4.586 4.740 -0.000 0.000 0.193 97 N C 1.628 177.168 175.510 0.050 0.000 1.030 97 N CA 1.466 54.549 53.050 0.054 0.000 0.856 97 N CB -0.512 38.007 38.487 0.052 0.000 1.023 97 N HN 0.725 nan 8.380 nan 0.000 0.424 98 K N 1.167 121.590 120.400 0.037 0.000 2.044 98 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 98 K C 1.746 178.372 176.600 0.043 0.000 1.049 98 K CA 1.512 57.818 56.287 0.031 0.000 0.927 98 K CB 0.001 32.514 32.500 0.023 0.000 0.713 98 K HN 0.177 nan 8.250 nan 0.000 0.443 99 E N 0.293 120.520 120.200 0.046 0.000 2.072 99 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 99 E C 1.980 178.641 176.600 0.102 0.000 0.985 99 E CA 1.341 57.775 56.400 0.057 0.000 0.801 99 E CB -0.017 29.703 29.700 0.033 0.000 0.750 99 E HN 0.303 nan 8.360 nan 0.000 0.452 100 I N 0.867 121.501 120.570 0.106 0.000 2.179 100 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 100 I C 2.571 178.805 176.117 0.195 0.000 1.088 100 I CA 1.202 62.608 61.300 0.176 0.000 1.357 100 I CB -0.232 37.862 38.000 0.157 0.000 1.051 100 I HN 0.143 nan 8.210 nan 0.000 0.409 101 E N 0.496 120.765 120.200 0.114 0.000 2.038 101 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 101 E C 2.323 178.944 176.600 0.035 0.000 1.000 101 E CA 1.803 58.241 56.400 0.063 0.000 0.803 101 E CB -0.055 29.660 29.700 0.026 0.000 0.750 101 E HN 0.345 nan 8.360 nan 0.000 0.448 102 S N -0.346 115.382 115.700 0.048 0.000 2.374 102 S HA -0.215 4.254 4.470 -0.000 0.000 0.227 102 S C 1.776 176.394 174.600 0.029 0.000 1.037 102 S CA 1.507 59.723 58.200 0.027 0.000 1.024 102 S CB -0.553 62.670 63.200 0.039 0.000 0.861 102 S HN 0.453 nan 8.310 nan 0.000 0.456 103 F N 2.322 122.240 119.950 -0.053 0.000 2.075 103 F HA 0.038 4.564 4.527 -0.002 0.000 0.297 103 F C 2.319 178.037 175.800 -0.137 0.000 1.113 103 F CA 1.444 59.395 58.000 -0.082 0.000 1.218 103 F CB -1.137 37.839 39.000 -0.039 0.000 0.984 103 F HN 0.256 nan 8.300 nan 0.000 0.472 104 A N 1.175 123.823 122.820 -0.288 0.000 1.883 104 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 104 A C 2.325 179.723 177.584 -0.309 0.000 1.186 104 A CA 1.688 53.473 52.037 -0.421 0.000 0.624 104 A CB -0.650 18.267 19.000 -0.139 0.000 0.822 104 A HN 0.391 nan 8.150 nan 0.000 0.444 105 R N -0.370 120.008 120.500 -0.203 0.000 2.075 105 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 105 R C 2.191 178.378 176.300 -0.188 0.000 1.126 105 R CA 1.593 57.593 56.100 -0.168 0.000 0.963 105 R CB -0.628 29.605 30.300 -0.112 0.000 0.858 105 R HN 0.583 nan 8.270 nan 0.000 0.435 106 R N -0.352 120.020 120.500 -0.213 0.000 2.119 106 R HA 0.028 4.368 4.340 -0.000 0.000 0.222 106 R C 2.029 178.134 176.300 -0.325 0.000 1.088 106 R CA 1.444 57.418 56.100 -0.210 0.000 0.984 106 R CB -0.049 30.162 30.300 -0.148 0.000 0.884 106 R HN 0.180 nan 8.270 nan 0.000 0.447 107 T N -0.754 113.457 114.554 -0.572 0.000 2.939 107 T HA -0.013 4.337 4.350 -0.000 0.000 0.254 107 T C 0.646 174.791 174.700 -0.924 0.000 1.041 107 T CA 1.008 62.572 62.100 -0.894 0.000 1.142 107 T CB 0.028 67.992 68.868 -1.507 0.000 0.874 107 T HN 0.221 nan 8.240 nan 0.000 0.452 108 Y N 0.545 120.658 120.300 -0.311 0.000 2.588 108 Y HA 0.437 4.988 4.550 0.002 0.000 0.247 108 Y C 1.053 176.880 175.900 -0.120 0.000 1.157 108 Y CA -1.029 56.966 58.100 -0.176 0.000 1.215 108 Y CB -0.060 38.313 38.460 -0.144 0.000 1.245 108 Y HN -0.032 nan 8.280 nan 0.000 0.534 109 S N 0.118 115.776 115.700 -0.068 0.000 3.581 109 S HA -0.152 4.318 4.470 -0.000 0.000 0.354 109 S C 0.251 174.807 174.600 -0.072 0.000 1.059 109 S CA 0.292 58.454 58.200 -0.063 0.000 1.060 109 S CB -1.913 61.270 63.200 -0.028 0.000 0.908 109 S HN 0.184 nan 8.310 nan 0.000 0.475 110 V N 2.105 121.934 119.914 -0.142 0.000 2.694 110 V HA 0.176 4.296 4.120 -0.000 0.000 0.306 110 V C 1.282 177.180 176.094 -0.326 0.000 1.054 110 V CA 1.247 63.337 62.300 -0.350 0.000 1.161 110 V CB 1.469 32.967 31.823 -0.542 0.000 0.916 110 V HN 0.810 nan 8.190 nan 0.000 0.490 111 S N 3.567 119.084 115.700 -0.307 0.000 2.780 111 S HA 0.269 4.738 4.470 -0.000 0.000 0.248 111 S C -0.067 174.517 174.600 -0.027 0.000 1.036 111 S CA -0.561 57.568 58.200 -0.118 0.000 1.061 111 S CB -0.016 63.184 63.200 -0.000 0.000 1.037 111 S HN 0.527 nan 8.310 nan 0.000 0.584 112 F N 1.170 121.165 119.950 0.074 0.000 2.378 112 F HA 0.859 5.386 4.527 0.000 0.000 0.325 112 F C -2.969 172.841 175.800 0.016 0.000 1.097 112 F CA -3.459 54.571 58.000 0.050 0.000 1.079 112 F CB -1.080 37.957 39.000 0.061 0.000 1.240 112 F HN -0.212 nan 8.300 nan 0.000 0.519 113 P HA 0.171 nan 4.420 nan 0.000 0.264 113 P C -0.762 176.572 177.300 0.056 0.000 1.193 113 P CA 0.321 63.448 63.100 0.044 0.000 0.763 113 P CB 0.516 32.248 31.700 0.054 0.000 0.810 114 M N 2.808 122.289 119.600 -0.198 0.000 2.535 114 M HA 0.499 4.979 4.480 -0.000 0.000 0.314 114 M C -0.593 175.393 176.300 -0.523 0.000 1.153 114 M CA -0.518 54.706 55.300 -0.126 0.000 0.924 114 M CB 1.647 34.265 32.600 0.031 0.000 1.710 114 M HN 0.166 nan 8.290 nan 0.000 0.451 115 F N -0.674 119.150 119.950 -0.210 0.000 2.618 115 F HA 0.479 5.006 4.527 -0.000 0.000 0.332 115 F C 0.590 176.364 175.800 -0.044 0.000 1.061 115 F CA -0.714 57.152 58.000 -0.223 0.000 0.974 115 F CB 1.796 40.391 39.000 -0.675 0.000 1.310 115 F HN 0.400 nan 8.300 nan 0.000 0.491 116 S N 0.772 116.603 115.700 0.220 0.000 2.572 116 S HA 0.057 4.526 4.470 -0.000 0.000 0.279 116 S C -0.056 174.673 174.600 0.215 0.000 1.341 116 S CA -0.577 57.730 58.200 0.179 0.000 1.043 116 S CB 0.384 63.683 63.200 0.165 0.000 0.887 116 S HN 0.423 nan 8.310 nan 0.000 0.516 117 K N 2.238 122.727 120.400 0.148 0.000 2.550 117 K HA 0.063 4.383 4.320 -0.000 0.000 0.280 117 K C -0.123 176.546 176.600 0.115 0.000 0.987 117 K CA 0.467 56.825 56.287 0.118 0.000 1.048 117 K CB -0.160 32.378 32.500 0.064 0.000 0.879 117 K HN 0.579 nan 8.250 nan 0.000 0.491 118 I N -0.452 120.166 120.570 0.080 0.000 3.191 118 I HA 0.570 4.739 4.170 -0.000 0.000 0.313 118 I C -0.902 175.162 176.117 -0.088 0.000 1.193 118 I CA -1.376 59.947 61.300 0.039 0.000 0.968 118 I CB 1.987 40.047 38.000 0.101 0.000 1.262 118 I HN 0.490 nan 8.210 nan 0.000 0.456 119 A N 1.544 124.297 122.820 -0.111 0.000 2.327 119 A HA 0.584 4.904 4.320 -0.000 0.000 0.283 119 A C 0.626 178.045 177.584 -0.275 0.000 1.127 119 A CA 0.038 51.960 52.037 -0.192 0.000 0.810 119 A CB 1.001 19.912 19.000 -0.148 0.000 1.066 119 A HN 1.285 nan 8.150 nan 0.000 0.492 120 V N -0.380 119.324 119.914 -0.351 0.000 3.661 120 V HA 0.328 4.448 4.120 -0.000 0.000 0.271 120 V C 0.614 176.625 176.094 -0.138 0.000 1.315 120 V CA 1.150 63.185 62.300 -0.442 0.000 1.072 120 V CB -0.358 31.049 31.823 -0.693 0.000 0.830 120 V HN 0.845 nan 8.190 nan 0.000 0.443 121 T N -0.179 114.301 114.554 -0.123 0.000 2.903 121 T HA 0.697 5.047 4.350 -0.000 0.000 0.299 121 T C -0.087 174.560 174.700 -0.089 0.000 1.093 121 T CA 0.771 62.830 62.100 -0.068 0.000 1.002 121 T CB 1.134 70.002 68.868 -0.001 0.000 1.127 121 T HN 1.881 nan 8.240 nan 0.000 0.488 122 G N 1.540 110.303 108.800 -0.062 0.000 2.610 122 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.304 122 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.304 122 G C 0.792 175.660 174.900 -0.054 0.000 1.309 122 G CA 0.556 45.621 45.100 -0.059 0.000 0.906 122 G HN 1.091 nan 8.290 nan 0.000 0.521 123 T N -0.587 113.939 114.554 -0.048 0.000 2.821 123 T HA 0.086 4.436 4.350 -0.000 0.000 0.267 123 T C 2.322 176.994 174.700 -0.047 0.000 1.046 123 T CA 2.567 64.642 62.100 -0.042 0.000 1.139 123 T CB -0.757 68.090 68.868 -0.035 0.000 0.871 123 T HN 1.833 nan 8.240 nan 0.000 0.454 124 G N 0.572 109.340 108.800 -0.054 0.000 3.181 124 G HA2 0.502 4.462 3.960 -0.000 0.000 0.219 124 G HA3 0.502 4.462 3.960 -0.000 0.000 0.219 124 G C 0.441 175.303 174.900 -0.063 0.000 1.182 124 G CA 0.260 45.326 45.100 -0.057 0.000 0.791 124 G HN 0.747 nan 8.290 nan 0.000 0.537 125 A N 0.344 123.126 122.820 -0.063 0.000 2.483 125 A HA 0.279 4.598 4.320 -0.000 0.000 0.238 125 A C 0.506 178.078 177.584 -0.020 0.000 1.070 125 A CA -0.434 51.571 52.037 -0.054 0.000 0.770 125 A CB 0.022 18.995 19.000 -0.044 0.000 1.008 125 A HN 0.438 nan 8.150 nan 0.000 0.497 126 H N 2.925 121.944 119.070 -0.085 0.000 3.034 126 H HA 0.032 4.588 4.556 -0.000 0.000 0.324 126 H C -1.636 173.614 175.328 -0.130 0.000 1.015 126 H CA -1.054 54.955 56.048 -0.066 0.000 1.429 126 H CB 0.832 30.578 29.762 -0.026 0.000 1.429 126 H HN 0.289 nan 8.280 nan 0.000 0.585 127 P HA -0.173 nan 4.420 nan 0.000 0.217 127 P C 1.114 178.006 177.300 -0.680 0.000 1.148 127 P CA 2.171 65.106 63.100 -0.275 0.000 0.828 127 P CB 0.023 31.612 31.700 -0.185 0.000 0.783 128 A N -1.681 120.758 122.820 -0.634 0.000 1.933 128 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 128 A C 1.966 179.236 177.584 -0.524 0.000 1.175 128 A CA 1.387 52.804 52.037 -1.033 0.000 0.628 128 A CB -1.704 16.780 19.000 -0.860 0.000 0.814 128 A HN 0.115 nan 8.150 nan 0.000 0.444 129 F N 0.074 119.818 119.950 -0.344 0.000 2.259 129 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 129 F C 2.276 177.916 175.800 -0.266 0.000 1.088 129 F CA 1.476 59.287 58.000 -0.314 0.000 1.358 129 F CB -0.062 38.767 39.000 -0.285 0.000 1.040 129 F HN 0.104 nan 8.300 nan 0.000 0.505 130 K N -0.537 119.819 120.400 -0.073 0.000 2.032 130 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 130 K C 1.971 178.497 176.600 -0.123 0.000 1.048 130 K CA 2.045 58.278 56.287 -0.090 0.000 0.927 130 K CB -0.676 31.783 32.500 -0.068 0.000 0.712 130 K HN 0.293 nan 8.250 nan 0.000 0.441 131 Y N 1.799 121.946 120.300 -0.254 0.000 2.128 131 Y HA -0.225 4.325 4.550 -0.001 0.000 0.284 131 Y C 1.817 177.603 175.900 -0.191 0.000 1.154 131 Y CA 1.460 59.466 58.100 -0.157 0.000 1.149 131 Y CB -0.279 38.122 38.460 -0.099 0.000 0.976 131 Y HN -0.054 nan 8.280 nan 0.000 0.505 132 L N -0.358 120.634 121.223 -0.385 0.000 2.083 132 L HA -0.200 4.139 4.340 -0.000 0.000 0.209 132 L C 2.746 179.303 176.870 -0.522 0.000 1.083 132 L CA 1.126 55.585 54.840 -0.635 0.000 0.752 132 L CB -0.898 40.492 42.059 -1.116 0.000 0.899 132 L HN 0.390 nan 8.230 nan 0.000 0.433 133 A N -0.581 122.020 122.820 -0.365 0.000 1.874 133 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 133 A C 2.205 179.682 177.584 -0.178 0.000 1.189 133 A CA 1.048 52.972 52.037 -0.189 0.000 0.615 133 A CB -0.368 18.557 19.000 -0.125 0.000 0.830 133 A HN 0.399 nan 8.150 nan 0.000 0.443 134 Q N -0.513 119.163 119.800 -0.208 0.000 2.084 134 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 134 Q C 2.308 178.178 176.000 -0.217 0.000 0.978 134 Q CA 2.210 57.906 55.803 -0.178 0.000 0.844 134 Q CB -0.399 28.251 28.738 -0.146 0.000 0.898 134 Q HN 0.867 nan 8.270 nan 0.000 0.426 135 T N -2.413 111.924 114.554 -0.361 0.000 3.014 135 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 135 T C 1.989 176.559 174.700 -0.217 0.000 1.078 135 T CA 0.973 62.873 62.100 -0.333 0.000 1.135 135 T CB -0.059 68.472 68.868 -0.560 0.000 0.895 135 T HN 0.261 nan 8.240 nan 0.000 0.480 136 S N 0.524 116.109 115.700 -0.192 0.000 2.458 136 S HA 0.411 4.881 4.470 -0.000 0.000 0.223 136 S C 2.121 176.681 174.600 -0.067 0.000 1.019 136 S CA 0.680 58.826 58.200 -0.090 0.000 0.937 136 S CB -0.679 62.532 63.200 0.020 0.000 0.788 136 S HN 1.274 nan 8.310 nan 0.000 0.511 137 G N 0.509 109.263 108.800 -0.078 0.000 2.176 137 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 137 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 137 G C -0.181 174.688 174.900 -0.050 0.000 0.979 137 G CA 0.381 45.444 45.100 -0.062 0.000 0.641 137 G HN 0.653 nan 8.290 nan 0.000 0.530 138 K N 0.859 121.239 120.400 -0.033 0.000 2.345 138 K HA 0.605 4.925 4.320 -0.000 0.000 0.255 138 K C -0.059 176.472 176.600 -0.115 0.000 0.934 138 K CA -0.560 55.680 56.287 -0.078 0.000 0.801 138 K CB 1.928 34.413 32.500 -0.024 0.000 1.137 138 K HN 0.563 nan 8.250 nan 0.000 0.424 139 E N 2.073 122.123 120.200 -0.251 0.000 2.235 139 E HA 0.526 4.876 4.350 -0.000 0.000 0.265 139 E C -2.528 173.681 176.600 -0.653 0.000 0.940 139 E CA -2.531 53.717 56.400 -0.253 0.000 0.819 139 E CB 1.155 30.774 29.700 -0.136 0.000 1.206 139 E HN 0.129 nan 8.360 nan 0.000 0.409 140 P HA 0.047 nan 4.420 nan 0.000 0.271 140 P C -0.034 176.897 177.300 -0.616 0.000 1.216 140 P CA -0.134 62.360 63.100 -1.010 0.000 0.771 140 P CB 0.828 32.333 31.700 -0.325 0.000 0.864 141 T N -1.420 112.678 114.554 -0.759 0.000 3.084 141 T HA 0.241 4.591 4.350 -0.000 0.000 0.270 141 T C -0.097 174.483 174.700 -0.199 0.000 1.008 141 T CA -0.418 61.554 62.100 -0.213 0.000 0.900 141 T CB -0.182 68.691 68.868 0.008 0.000 1.084 141 T HN 0.483 nan 8.240 nan 0.000 0.538 142 W N 0.732 121.428 121.300 -1.007 0.000 2.881 142 W HA 0.305 4.965 4.660 -0.001 0.000 0.380 142 W C -1.696 174.359 176.519 -0.774 0.000 1.170 142 W CA -0.933 55.846 57.345 -0.943 0.000 1.171 142 W CB 0.867 30.228 29.460 -0.165 0.000 1.464 142 W HN -0.201 nan 8.180 nan 0.000 0.574 143 N N 1.513 119.724 118.700 -0.814 0.000 2.479 143 N HA 0.146 4.885 4.740 -0.000 0.000 0.257 143 N C -0.338 175.095 175.510 -0.129 0.000 1.232 143 N CA 0.945 53.727 53.050 -0.446 0.000 0.920 143 N CB 0.012 38.238 38.487 -0.435 0.000 1.105 143 N HN 0.423 nan 8.380 nan 0.000 0.444 144 F N -2.447 117.388 119.950 -0.191 0.000 2.999 144 F HA -0.201 4.326 4.527 -0.001 0.000 0.291 144 F C -0.008 175.625 175.800 -0.279 0.000 0.824 144 F CA -0.044 57.748 58.000 -0.347 0.000 1.255 144 F CB -2.027 36.468 39.000 -0.842 0.000 1.333 144 F HN 0.498 nan 8.300 nan 0.000 0.502 145 W N 1.885 123.115 121.300 -0.118 0.000 2.137 145 W HA 0.463 5.122 4.660 -0.000 0.000 0.344 145 W C 0.509 177.010 176.519 -0.029 0.000 1.286 145 W CA 0.210 57.496 57.345 -0.099 0.000 1.240 145 W CB 0.517 29.908 29.460 -0.115 0.000 1.141 145 W HN -0.140 nan 8.180 nan 0.000 0.579 146 K N 3.154 123.599 120.400 0.076 0.000 2.507 146 K HA 0.333 4.653 4.320 -0.000 0.000 0.251 146 K C -1.783 174.827 176.600 0.018 0.000 0.943 146 K CA -0.966 55.403 56.287 0.138 0.000 0.794 146 K CB 1.951 34.551 32.500 0.168 0.000 1.188 146 K HN 0.265 nan 8.250 nan 0.000 0.428 147 Y N 1.705 122.110 120.300 0.175 0.000 2.364 147 Y HA 0.337 4.887 4.550 -0.000 0.000 0.340 147 Y C -0.429 175.501 175.900 0.050 0.000 0.975 147 Y CA -1.150 56.972 58.100 0.036 0.000 1.089 147 Y CB 1.441 39.806 38.460 -0.158 0.000 1.192 147 Y HN 0.374 nan 8.280 nan 0.000 0.454 148 L N 4.923 126.293 121.223 0.245 0.000 2.260 148 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 148 L C -1.021 175.885 176.870 0.060 0.000 1.057 148 L CA -0.480 54.493 54.840 0.222 0.000 0.811 148 L CB 0.481 42.764 42.059 0.372 0.000 1.184 148 L HN 0.420 nan 8.230 nan 0.000 0.429 149 V N 5.817 125.724 119.914 -0.012 0.000 2.398 149 V HA 0.729 4.849 4.120 -0.000 0.000 0.286 149 V C 0.654 176.769 176.094 0.036 0.000 1.026 149 V CA -0.542 61.697 62.300 -0.101 0.000 0.868 149 V CB 1.025 32.611 31.823 -0.393 0.000 0.982 149 V HN 0.996 nan 8.190 nan 0.000 0.443 150 A N 6.466 129.318 122.820 0.052 0.000 2.313 150 A HA 0.548 4.868 4.320 -0.000 0.000 0.261 150 A C -1.308 176.399 177.584 0.205 0.000 1.090 150 A CA -1.156 50.953 52.037 0.121 0.000 0.807 150 A CB -0.082 18.974 19.000 0.094 0.000 1.055 150 A HN 0.688 nan 8.150 nan 0.000 0.492 151 P HA -0.196 nan 4.420 nan 0.000 0.217 151 P C 0.454 177.949 177.300 0.325 0.000 1.148 151 P CA 1.843 65.100 63.100 0.261 0.000 0.834 151 P CB -0.020 31.777 31.700 0.161 0.000 0.783 152 D N -2.115 118.419 120.400 0.224 0.000 2.336 152 D HA 0.085 4.725 4.640 -0.000 0.000 0.229 152 D C 1.298 177.696 176.300 0.163 0.000 1.061 152 D CA 0.495 54.608 54.000 0.189 0.000 0.875 152 D CB -1.081 39.788 40.800 0.116 0.000 0.904 152 D HN 0.215 nan 8.370 nan 0.000 0.525 153 G N 0.185 109.035 108.800 0.082 0.000 2.136 153 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 153 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 153 G C 0.008 174.850 174.900 -0.096 0.000 0.989 153 G CA 0.119 45.030 45.100 -0.315 0.000 0.682 153 G HN 0.461 nan 8.290 nan 0.000 0.522 154 K N -0.042 120.367 120.400 0.015 0.000 2.138 154 K HA 0.593 4.912 4.320 -0.000 0.000 0.263 154 K C 0.079 176.700 176.600 0.035 0.000 0.965 154 K CA -0.860 55.486 56.287 0.098 0.000 0.868 154 K CB 2.910 35.466 32.500 0.093 0.000 1.083 154 K HN 0.111 nan 8.250 nan 0.000 0.443 155 V N 4.172 124.103 119.914 0.029 0.000 2.479 155 V HA -0.015 4.105 4.120 -0.000 0.000 0.281 155 V C 0.759 176.836 176.094 -0.029 0.000 1.031 155 V CA 0.291 62.571 62.300 -0.034 0.000 1.038 155 V CB 0.718 32.491 31.823 -0.084 0.000 0.981 155 V HN 0.687 nan 8.190 nan 0.000 0.478 156 V N 3.930 123.831 119.914 -0.022 0.000 3.604 156 V HA 0.732 4.852 4.120 -0.000 0.000 0.277 156 V C 0.617 176.653 176.094 -0.096 0.000 1.399 156 V CA 0.719 63.004 62.300 -0.027 0.000 1.034 156 V CB -0.020 31.818 31.823 0.024 0.000 0.824 156 V HN 1.014 nan 8.190 nan 0.000 0.439 157 G N -0.656 108.034 108.800 -0.183 0.000 2.673 157 G HA2 0.797 4.756 3.960 -0.000 0.000 0.292 157 G HA3 0.797 4.756 3.960 -0.000 0.000 0.292 157 G C -1.501 172.934 174.900 -0.774 0.000 1.450 157 G CA -0.146 44.597 45.100 -0.595 0.000 0.837 157 G HN 1.030 nan 8.290 nan 0.000 0.505 158 A N 0.640 122.766 122.820 -1.156 0.000 2.459 158 A HA 0.845 5.165 4.320 -0.000 0.000 0.296 158 A C -1.492 175.483 177.584 -1.015 0.000 1.039 158 A CA -0.637 50.893 52.037 -0.845 0.000 0.698 158 A CB 1.298 20.062 19.000 -0.394 0.000 1.261 158 A HN 0.692 nan 8.150 nan 0.000 0.405 159 W N 2.073 123.104 121.300 -0.449 0.000 2.936 159 W HA 0.350 5.010 4.660 0.000 0.000 0.338 159 W C -0.599 175.095 176.519 -1.375 0.000 1.121 159 W CA -0.566 56.376 57.345 -0.672 0.000 1.209 159 W CB 1.667 30.877 29.460 -0.416 0.000 1.420 159 W HN 0.959 nan 8.180 nan 0.000 0.516 160 D N 1.515 121.086 120.400 -1.382 0.000 2.383 160 D HA 0.119 4.759 4.640 -0.000 0.000 0.248 160 D C -1.496 174.315 176.300 -0.815 0.000 1.170 160 D CA -1.136 51.817 54.000 -1.745 0.000 0.977 160 D CB 2.205 42.382 40.800 -1.039 0.000 1.120 160 D HN -0.032 nan 8.370 nan 0.000 0.481 161 P HA -0.146 nan 4.420 nan 0.000 0.222 161 P C 1.355 178.389 177.300 -0.443 0.000 1.147 161 P CA 1.419 64.156 63.100 -0.604 0.000 0.790 161 P CB -0.283 30.811 31.700 -1.011 0.000 0.780 162 T N -3.266 111.084 114.554 -0.339 0.000 3.113 162 T HA 0.052 4.402 4.350 -0.000 0.000 0.263 162 T C 0.818 175.470 174.700 -0.079 0.000 1.143 162 T CA 0.029 62.079 62.100 -0.083 0.000 1.090 162 T CB -0.886 67.980 68.868 -0.003 0.000 0.922 162 T HN -0.166 nan 8.240 nan 0.000 0.521 163 V N 3.788 123.616 119.914 -0.143 0.000 2.432 163 V HA 0.370 4.490 4.120 -0.000 0.000 0.271 163 V C 0.827 176.806 176.094 -0.190 0.000 1.046 163 V CA -0.926 61.288 62.300 -0.143 0.000 0.945 163 V CB 0.663 32.410 31.823 -0.128 0.000 0.992 163 V HN 0.682 nan 8.190 nan 0.000 0.471 164 S N 4.185 119.775 115.700 -0.184 0.000 2.573 164 S HA 0.153 4.622 4.470 -0.000 0.000 0.277 164 S C 1.082 175.514 174.600 -0.280 0.000 1.346 164 S CA -0.613 57.457 58.200 -0.217 0.000 1.034 164 S CB 1.293 64.393 63.200 -0.167 0.000 0.879 164 S HN 0.379 nan 8.310 nan 0.000 0.528 165 V N 1.975 121.721 119.914 -0.280 0.000 2.626 165 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 165 V C 2.426 178.367 176.094 -0.255 0.000 1.067 165 V CA 1.937 64.069 62.300 -0.279 0.000 1.081 165 V CB -1.315 30.369 31.823 -0.232 0.000 0.686 165 V HN 0.876 nan 8.190 nan 0.000 0.468 166 E N 0.265 120.340 120.200 -0.208 0.000 2.171 166 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 166 E C 2.187 178.668 176.600 -0.198 0.000 0.997 166 E CA 1.572 57.866 56.400 -0.177 0.000 0.810 166 E CB -0.117 29.502 29.700 -0.135 0.000 0.738 166 E HN 0.688 nan 8.360 nan 0.000 0.467 167 E N -0.501 119.555 120.200 -0.240 0.000 2.190 167 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 167 E C 1.986 178.350 176.600 -0.394 0.000 0.978 167 E CA 0.544 56.792 56.400 -0.253 0.000 0.839 167 E CB 0.315 29.884 29.700 -0.218 0.000 0.787 167 E HN 0.081 nan 8.360 nan 0.000 0.473 168 V N 1.491 121.057 119.914 -0.579 0.000 2.379 168 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 168 V C 2.434 178.206 176.094 -0.537 0.000 1.044 168 V CA 1.556 63.323 62.300 -0.887 0.000 1.036 168 V CB -0.456 30.751 31.823 -1.027 0.000 0.664 168 V HN 0.183 nan 8.190 nan 0.000 0.453 169 R N 0.704 120.976 120.500 -0.379 0.000 2.094 169 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 169 R C -0.152 176.002 176.300 -0.242 0.000 1.137 169 R CA 2.394 58.316 56.100 -0.298 0.000 0.943 169 R CB -1.442 28.711 30.300 -0.245 0.000 0.850 169 R HN 0.405 nan 8.270 nan 0.000 0.433 170 P HA -0.140 nan 4.420 nan 0.000 0.219 170 P C 0.797 178.038 177.300 -0.098 0.000 1.146 170 P CA 1.147 64.166 63.100 -0.135 0.000 0.808 170 P CB -0.035 31.601 31.700 -0.107 0.000 0.779 171 Q N -0.866 118.877 119.800 -0.095 0.000 2.172 171 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 171 Q C 2.181 178.184 176.000 0.005 0.000 0.964 171 Q CA 1.148 56.953 55.803 0.004 0.000 0.855 171 Q CB -0.717 28.095 28.738 0.124 0.000 0.918 171 Q HN 0.391 nan 8.270 nan 0.000 0.444 172 I N 0.136 120.657 120.570 -0.083 0.000 2.286 172 I HA -0.192 3.977 4.170 -0.000 0.000 0.245 172 I C 2.111 178.157 176.117 -0.119 0.000 1.104 172 I CA 1.143 62.380 61.300 -0.104 0.000 1.397 172 I CB -0.553 37.265 38.000 -0.302 0.000 1.072 172 I HN 0.074 nan 8.210 nan 0.000 0.417 173 T N 1.118 115.578 114.554 -0.158 0.000 2.720 173 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 173 T C 2.095 176.754 174.700 -0.068 0.000 1.037 173 T CA 1.581 63.596 62.100 -0.141 0.000 1.144 173 T CB -0.370 68.409 68.868 -0.150 0.000 0.864 173 T HN 0.491 nan 8.240 nan 0.000 0.444 174 A N 0.861 123.657 122.820 -0.041 0.000 1.986 174 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 174 A C 2.230 179.827 177.584 0.022 0.000 1.171 174 A CA 1.272 53.306 52.037 -0.004 0.000 0.640 174 A CB -0.665 18.341 19.000 0.010 0.000 0.811 174 A HN 0.515 nan 8.150 nan 0.000 0.451 175 L N -0.402 120.843 121.223 0.035 0.000 2.354 175 L HA 0.068 4.408 4.340 -0.000 0.000 0.212 175 L C 1.131 178.054 176.870 0.089 0.000 1.091 175 L CA 0.206 55.088 54.840 0.071 0.000 0.828 175 L CB -0.257 41.860 42.059 0.098 0.000 0.973 175 L HN 0.390 nan 8.230 nan 0.000 0.461 176 V N -1.739 118.221 119.914 0.076 0.000 3.133 176 V HA 0.359 4.479 4.120 -0.000 0.000 0.305 176 V C 0.417 176.582 176.094 0.118 0.000 1.084 176 V CA -0.868 61.506 62.300 0.124 0.000 1.089 176 V CB 0.973 32.873 31.823 0.129 0.000 1.073 176 V HN 0.116 nan 8.190 nan 0.000 0.477 177 R N 0.000 120.603 120.500 0.172 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.197 56.100 0.161 0.000 0.921 177 R CB 0.000 30.379 30.300 0.131 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535