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 3gys_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTSK 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.089 176.094 -0.008 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 2 L N 3.004 124.226 121.223 -0.001 0.000 2.305 2 L HA 0.746 5.052 4.340 -0.056 0.000 0.281 2 L C 1.097 177.961 176.870 -0.010 0.000 1.085 2 L CA 0.478 55.318 54.840 0.000 0.000 0.813 2 L CB 1.681 43.752 42.059 0.019 0.000 1.157 2 L HN 0.648 nan 8.230 nan 0.000 0.436 3 S N 1.978 117.668 115.700 -0.016 0.000 2.669 3 S HA 0.465 4.901 4.470 -0.056 0.000 0.270 3 S C 1.231 175.816 174.600 -0.024 0.000 1.225 3 S CA -0.245 57.943 58.200 -0.019 0.000 0.991 3 S CB 1.560 64.748 63.200 -0.021 0.000 0.987 3 S HN 0.681 nan 8.310 nan 0.000 0.552 4 A N 1.261 124.067 122.820 -0.023 0.000 1.927 4 A HA -0.037 4.249 4.320 -0.056 0.000 0.220 4 A C 2.356 179.921 177.584 -0.032 0.000 1.185 4 A CA 2.283 54.304 52.037 -0.026 0.000 0.639 4 A CB -1.749 17.238 19.000 -0.022 0.000 0.820 4 A HN 1.347 nan 8.150 nan 0.000 0.451 5 A N -0.291 122.511 122.820 -0.031 0.000 1.898 5 A HA -0.151 4.135 4.320 -0.056 0.000 0.216 5 A C 1.809 179.367 177.584 -0.044 0.000 1.181 5 A CA 1.690 53.707 52.037 -0.034 0.000 0.620 5 A CB -0.555 18.426 19.000 -0.030 0.000 0.819 5 A HN 0.510 nan 8.150 nan 0.000 0.442 6 D N 0.154 120.527 120.400 -0.044 0.000 2.103 6 D HA -0.186 4.420 4.640 -0.056 0.000 0.190 6 D C 1.867 178.115 176.300 -0.086 0.000 0.997 6 D CA 1.785 55.751 54.000 -0.057 0.000 0.833 6 D CB -0.389 40.388 40.800 -0.038 0.000 0.961 6 D HN 0.412 nan 8.370 nan 0.000 0.447 7 K N 0.579 120.932 120.400 -0.079 0.000 2.059 7 K HA -0.163 4.124 4.320 -0.056 0.000 0.212 7 K C 2.322 178.855 176.600 -0.112 0.000 1.050 7 K CA 2.063 58.287 56.287 -0.106 0.000 0.927 7 K CB -0.218 32.240 32.500 -0.071 0.000 0.714 7 K HN 0.164 nan 8.250 nan 0.000 0.447 8 S N -0.166 115.489 115.700 -0.075 0.000 2.446 8 S HA -0.020 4.416 4.470 -0.056 0.000 0.225 8 S C 1.665 176.233 174.600 -0.055 0.000 1.016 8 S CA 0.815 58.979 58.200 -0.059 0.000 0.943 8 S CB -0.362 62.815 63.200 -0.039 0.000 0.786 8 S HN 0.280 nan 8.310 nan 0.000 0.508 9 N N 1.255 119.920 118.700 -0.060 0.000 2.061 9 N HA -0.109 4.597 4.740 -0.056 0.000 0.193 9 N C 1.587 177.060 175.510 -0.063 0.000 1.030 9 N CA 1.617 54.636 53.050 -0.052 0.000 0.856 9 N CB -0.341 38.110 38.487 -0.059 0.000 1.023 9 N HN 0.207 nan 8.380 nan 0.000 0.424 10 V N 1.452 121.287 119.914 -0.130 0.000 2.307 10 V HA -0.181 3.906 4.120 -0.056 0.000 0.245 10 V C 2.069 178.086 176.094 -0.128 0.000 1.045 10 V CA 1.506 63.680 62.300 -0.210 0.000 1.024 10 V CB -0.334 31.198 31.823 -0.486 0.000 0.651 10 V HN 0.267 nan 8.190 nan 0.000 0.449 11 K N 0.019 120.345 120.400 -0.124 0.000 2.152 11 K HA -0.167 4.119 4.320 -0.056 0.000 0.206 11 K C 2.206 178.827 176.600 0.034 0.000 1.048 11 K CA 1.490 57.752 56.287 -0.041 0.000 0.933 11 K CB -0.329 32.138 32.500 -0.055 0.000 0.721 11 K HN 0.497 nan 8.250 nan 0.000 0.447 12 A N 0.860 123.689 122.820 0.016 0.000 1.872 12 A HA -0.171 4.115 4.320 -0.056 0.000 0.214 12 A C 2.425 180.047 177.584 0.062 0.000 1.187 12 A CA 1.376 53.434 52.037 0.034 0.000 0.614 12 A CB -1.042 17.970 19.000 0.019 0.000 0.826 12 A HN 0.493 nan 8.150 nan 0.000 0.442 13 C N -1.526 117.817 119.300 0.072 0.000 2.432 13 C HA -0.118 4.308 4.460 -0.056 0.000 0.277 13 C C 2.452 177.507 174.990 0.108 0.000 1.249 13 C CA 1.105 60.181 59.018 0.095 0.000 1.725 13 C CB -1.383 26.425 27.740 0.114 0.000 2.028 13 C HN 0.725 nan 8.230 nan 0.000 0.477 14 W N 0.993 122.257 121.300 -0.061 0.000 2.358 14 W HA 0.000 4.627 4.660 -0.056 0.000 0.303 14 W C 2.341 178.846 176.519 -0.023 0.000 1.208 14 W CA 1.415 58.734 57.345 -0.044 0.000 1.274 14 W CB -0.847 28.568 29.460 -0.075 0.000 1.138 14 W HN 0.541 nan 8.180 nan 0.000 0.515 15 G N 0.912 109.786 108.800 0.123 0.000 2.505 15 G HA2 -0.325 3.602 3.960 -0.056 0.000 0.220 15 G HA3 -0.325 3.602 3.960 -0.056 0.000 0.220 15 G C 1.575 176.480 174.900 0.008 0.000 1.145 15 G CA 1.122 46.252 45.100 0.050 0.000 0.761 15 G HN 0.135 nan 8.290 nan 0.000 0.571 16 K N 0.033 120.443 120.400 0.016 0.000 2.155 16 K HA 0.152 4.438 4.320 -0.056 0.000 0.203 16 K C 2.469 179.091 176.600 0.036 0.000 1.052 16 K CA 0.290 56.613 56.287 0.060 0.000 0.948 16 K CB -0.239 32.340 32.500 0.133 0.000 0.728 16 K HN 0.396 nan 8.250 nan 0.000 0.448 17 I N 0.719 121.184 120.570 -0.176 0.000 2.208 17 I HA -0.271 3.865 4.170 -0.056 0.000 0.245 17 I C 1.770 177.762 176.117 -0.210 0.000 1.097 17 I CA 1.345 62.460 61.300 -0.308 0.000 1.363 17 I CB -0.721 36.864 38.000 -0.693 0.000 1.051 17 I HN 0.354 nan 8.210 nan 0.000 0.413 18 G N 0.985 109.650 108.800 -0.226 0.000 2.602 18 G HA2 -0.404 3.522 3.960 -0.056 0.000 0.310 18 G HA3 -0.404 3.522 3.960 -0.056 0.000 0.310 18 G C 0.692 175.464 174.900 -0.213 0.000 1.183 18 G CA 0.639 45.653 45.100 -0.145 0.000 0.979 18 G HN 0.515 nan 8.290 nan 0.000 0.545 19 S N -0.028 115.531 115.700 -0.234 0.000 2.573 19 S HA 0.392 4.828 4.470 -0.056 0.000 0.244 19 S C 0.958 175.245 174.600 -0.521 0.000 0.984 19 S CA 0.632 58.642 58.200 -0.317 0.000 1.001 19 S CB -0.011 63.024 63.200 -0.274 0.000 0.788 19 S HN 0.691 nan 8.310 nan 0.000 0.456 20 H N 0.426 119.245 119.070 -0.419 0.000 2.622 20 H HA 0.392 4.917 4.556 -0.052 0.000 0.269 20 H C 2.258 177.040 175.328 -0.910 0.000 0.977 20 H CA 0.479 56.128 56.048 -0.665 0.000 1.179 20 H CB 0.155 29.415 29.762 -0.837 0.000 1.458 20 H HN 0.567 nan 8.280 nan 0.000 0.531 21 A N 1.238 123.703 122.820 -0.592 0.000 1.896 21 A HA -0.238 4.049 4.320 -0.056 0.000 0.220 21 A C 2.721 180.168 177.584 -0.229 0.000 1.206 21 A CA 2.193 53.956 52.037 -0.457 0.000 0.647 21 A CB -1.254 17.571 19.000 -0.291 0.000 0.828 21 A HN 0.471 nan 8.150 nan 0.000 0.455 22 G N -1.307 107.398 108.800 -0.160 0.000 2.408 22 G HA2 -0.175 3.751 3.960 -0.056 0.000 0.217 22 G HA3 -0.175 3.751 3.960 -0.056 0.000 0.217 22 G C 1.422 176.294 174.900 -0.047 0.000 1.150 22 G CA 1.096 46.159 45.100 -0.061 0.000 0.776 22 G HN 0.690 nan 8.290 nan 0.000 0.542 23 E N -0.434 119.702 120.200 -0.106 0.000 2.033 23 E HA -0.229 4.087 4.350 -0.056 0.000 0.199 23 E C 2.244 178.902 176.600 0.096 0.000 1.011 23 E CA 1.378 57.761 56.400 -0.027 0.000 0.815 23 E CB -0.229 29.430 29.700 -0.068 0.000 0.755 23 E HN 0.465 nan 8.360 nan 0.000 0.451 24 Y N -0.145 120.096 120.300 -0.098 0.000 2.165 24 Y HA -0.112 4.409 4.550 -0.048 0.000 0.286 24 Y C 2.473 178.347 175.900 -0.042 0.000 1.155 24 Y CA 1.136 59.170 58.100 -0.109 0.000 1.164 24 Y CB -1.444 36.925 38.460 -0.153 0.000 0.978 24 Y HN 0.197 nan 8.280 nan 0.000 0.513 25 G N -0.529 108.358 108.800 0.145 0.000 2.432 25 G HA2 -0.142 3.785 3.960 -0.056 0.000 0.219 25 G HA3 -0.142 3.785 3.960 -0.056 0.000 0.219 25 G C 1.962 176.895 174.900 0.054 0.000 1.135 25 G CA 1.106 46.258 45.100 0.087 0.000 0.767 25 G HN 0.485 nan 8.290 nan 0.000 0.550 26 A N 0.737 123.597 122.820 0.067 0.000 1.877 26 A HA -0.058 4.228 4.320 -0.056 0.000 0.216 26 A C 2.153 179.772 177.584 0.057 0.000 1.186 26 A CA 2.026 54.103 52.037 0.067 0.000 0.620 26 A CB -0.511 18.531 19.000 0.069 0.000 0.822 26 A HN 0.452 nan 8.150 nan 0.000 0.443 27 E N -0.224 120.022 120.200 0.077 0.000 2.051 27 E HA -0.122 4.194 4.350 -0.056 0.000 0.192 27 E C 2.228 178.832 176.600 0.006 0.000 0.991 27 E CA 0.999 57.440 56.400 0.069 0.000 0.799 27 E CB -0.292 29.475 29.700 0.110 0.000 0.748 27 E HN 0.502 nan 8.360 nan 0.000 0.449 28 A N 1.331 124.143 122.820 -0.012 0.000 1.896 28 A HA -0.245 4.041 4.320 -0.056 0.000 0.220 28 A C 2.233 179.726 177.584 -0.151 0.000 1.206 28 A CA 1.817 53.812 52.037 -0.071 0.000 0.647 28 A CB -0.926 18.033 19.000 -0.068 0.000 0.828 28 A HN 0.340 nan 8.150 nan 0.000 0.455 29 L N -1.373 119.736 121.223 -0.191 0.000 2.056 29 L HA -0.168 4.138 4.340 -0.056 0.000 0.207 29 L C 2.707 179.246 176.870 -0.552 0.000 1.078 29 L CA 1.612 56.167 54.840 -0.474 0.000 0.749 29 L CB -0.549 41.291 42.059 -0.365 0.000 0.901 29 L HN 0.536 nan 8.230 nan 0.000 0.433 30 E N 0.461 120.568 120.200 -0.155 0.000 2.038 30 E HA -0.259 4.057 4.350 -0.056 0.000 0.195 30 E C 2.373 178.963 176.600 -0.017 0.000 1.000 30 E CA 1.388 57.803 56.400 0.026 0.000 0.803 30 E CB 0.053 29.821 29.700 0.114 0.000 0.750 30 E HN 0.357 nan 8.360 nan 0.000 0.448 31 R N -0.366 120.108 120.500 -0.043 0.000 2.117 31 R HA -0.147 4.159 4.340 -0.056 0.000 0.243 31 R C 2.657 178.955 176.300 -0.004 0.000 1.143 31 R CA 1.818 57.904 56.100 -0.023 0.000 0.968 31 R CB -0.535 29.748 30.300 -0.029 0.000 0.863 31 R HN 0.264 nan 8.270 nan 0.000 0.444 32 T N -0.420 114.072 114.554 -0.103 0.000 2.770 32 T HA -0.099 4.218 4.350 -0.056 0.000 0.263 32 T C 1.568 176.293 174.700 0.041 0.000 1.039 32 T CA 0.902 62.994 62.100 -0.013 0.000 1.142 32 T CB -0.151 68.657 68.868 -0.100 0.000 0.868 32 T HN 0.080 nan 8.240 nan 0.000 0.435 33 F N 0.850 120.837 119.950 0.063 0.000 2.236 33 F HA 0.062 4.555 4.527 -0.056 0.000 0.302 33 F C 2.911 178.725 175.800 0.023 0.000 1.073 33 F CA -0.023 57.999 58.000 0.037 0.000 1.336 33 F CB -1.408 37.583 39.000 -0.014 0.000 1.040 33 F HN 0.378 nan 8.300 nan 0.000 0.507 34 C N -1.362 118.036 119.300 0.162 0.000 2.513 34 C HA 0.067 4.493 4.460 -0.056 0.000 0.292 34 C C 2.831 177.791 174.990 -0.051 0.000 1.359 34 C CA 1.021 60.075 59.018 0.059 0.000 1.778 34 C CB -1.007 26.755 27.740 0.036 0.000 2.180 34 C HN 0.334 nan 8.230 nan 0.000 0.509 35 S N -0.386 115.248 115.700 -0.111 0.000 2.478 35 S HA 0.238 4.674 4.470 -0.056 0.000 0.222 35 S C 0.116 174.279 174.600 -0.728 0.000 1.008 35 S CA 0.531 58.479 58.200 -0.419 0.000 0.928 35 S CB -0.103 62.805 63.200 -0.486 0.000 0.781 35 S HN 0.583 nan 8.310 nan 0.000 0.518 36 F N 1.320 121.190 119.950 -0.134 0.000 2.646 36 F HA 0.355 4.849 4.527 -0.056 0.000 0.336 36 F C -2.167 173.592 175.800 -0.067 0.000 1.437 36 F CA -2.144 55.697 58.000 -0.265 0.000 1.142 36 F CB 1.329 39.993 39.000 -0.560 0.000 1.530 36 F HN -0.062 nan 8.300 nan 0.000 0.591 37 P HA -0.161 nan 4.420 nan 0.000 0.223 37 P C 1.549 178.938 177.300 0.148 0.000 1.144 37 P CA 1.461 64.629 63.100 0.114 0.000 0.783 37 P CB -0.238 31.486 31.700 0.040 0.000 0.771 38 T N -3.522 111.132 114.554 0.167 0.000 3.072 38 T HA -0.076 4.240 4.350 -0.056 0.000 0.266 38 T C 1.564 176.435 174.700 0.286 0.000 1.127 38 T CA 1.518 63.729 62.100 0.186 0.000 1.107 38 T CB -1.583 67.408 68.868 0.206 0.000 0.910 38 T HN 0.229 nan 8.240 nan 0.000 0.513 39 T N 0.136 114.923 114.554 0.387 0.000 2.962 39 T HA 0.069 4.385 4.350 -0.056 0.000 0.270 39 T C 1.778 176.824 174.700 0.577 0.000 1.088 39 T CA 0.471 62.894 62.100 0.538 0.000 1.127 39 T CB -0.337 68.841 68.868 0.516 0.000 0.883 39 T HN 0.416 nan 8.240 nan 0.000 0.493 40 K N 1.402 122.017 120.400 0.359 0.000 2.211 40 K HA -0.067 4.219 4.320 -0.056 0.000 0.203 40 K C 2.689 179.349 176.600 0.099 0.000 1.050 40 K CA 1.596 57.973 56.287 0.151 0.000 0.945 40 K CB -0.587 31.916 32.500 0.004 0.000 0.732 40 K HN 0.670 nan 8.250 nan 0.000 0.451 41 T N -1.336 113.239 114.554 0.035 0.000 2.869 41 T HA -0.194 4.123 4.350 -0.056 0.000 0.270 41 T C 1.541 176.116 174.700 -0.208 0.000 1.082 41 T CA 1.119 63.138 62.100 -0.134 0.000 1.123 41 T CB -0.355 68.349 68.868 -0.274 0.000 0.856 41 T HN 0.183 nan 8.240 nan 0.000 0.499 42 Y N -0.102 120.195 120.300 -0.005 0.000 2.500 42 Y HA 0.417 4.933 4.550 -0.057 0.000 0.270 42 Y C 0.611 176.182 175.900 -0.550 0.000 1.134 42 Y CA -0.827 57.136 58.100 -0.227 0.000 1.293 42 Y CB 0.184 38.487 38.460 -0.263 0.000 1.063 42 Y HN 0.255 nan 8.280 nan 0.000 0.534 43 F N 0.752 120.644 119.950 -0.097 0.000 2.739 43 F HA 0.338 4.833 4.527 -0.053 0.000 0.345 43 F C -1.726 173.903 175.800 -0.285 0.000 1.373 43 F CA -2.066 55.676 58.000 -0.430 0.000 1.160 43 F CB 0.525 39.050 39.000 -0.791 0.000 1.137 43 F HN -0.096 nan 8.300 nan 0.000 0.524 44 P HA -0.179 nan 4.420 nan 0.000 0.223 44 P C 1.097 178.481 177.300 0.141 0.000 1.151 44 P CA 1.528 64.680 63.100 0.086 0.000 0.787 44 P CB -0.114 31.638 31.700 0.086 0.000 0.788 45 H N -2.609 116.534 119.070 0.122 0.000 2.539 45 H HA 0.239 4.762 4.556 -0.055 0.000 0.269 45 H C 0.440 175.963 175.328 0.326 0.000 0.980 45 H CA -0.611 55.546 56.048 0.182 0.000 1.152 45 H CB -1.031 28.836 29.762 0.175 0.000 1.407 45 H HN 0.110 nan 8.280 nan 0.000 0.564 46 F N 1.729 121.475 119.950 -0.340 0.000 2.378 46 F HA 0.137 4.629 4.527 -0.058 0.000 0.325 46 F C 0.763 176.477 175.800 -0.142 0.000 1.097 46 F CA -1.272 56.593 58.000 -0.226 0.000 1.079 46 F CB 1.103 39.941 39.000 -0.269 0.000 1.240 46 F HN 0.003 nan 8.300 nan 0.000 0.519 47 D N 2.945 123.364 120.400 0.030 0.000 2.336 47 D HA 0.140 4.746 4.640 -0.056 0.000 0.249 47 D C -0.121 176.183 176.300 0.006 0.000 1.213 47 D CA 0.227 54.226 54.000 -0.002 0.000 0.870 47 D CB 0.471 41.251 40.800 -0.033 0.000 1.076 47 D HN 0.418 nan 8.370 nan 0.000 0.483 48 L N 3.012 124.216 121.223 -0.032 0.000 3.017 48 L HA 0.154 4.460 4.340 -0.056 0.000 0.255 48 L C 0.651 177.512 176.870 -0.015 0.000 1.247 48 L CA -0.422 54.367 54.840 -0.085 0.000 1.038 48 L CB -0.119 41.778 42.059 -0.270 0.000 1.380 48 L HN 0.273 nan 8.230 nan 0.000 0.548 49 S N -2.397 113.310 115.700 0.013 0.000 2.632 49 S HA 0.189 4.625 4.470 -0.056 0.000 0.267 49 S C -0.043 174.608 174.600 0.085 0.000 1.276 49 S CA -0.616 57.612 58.200 0.047 0.000 0.998 49 S CB 0.933 64.152 63.200 0.032 0.000 0.953 49 S HN 0.303 nan 8.310 nan 0.000 0.547 50 H N 0.405 119.492 119.070 0.028 0.000 3.034 50 H HA 0.357 4.882 4.556 -0.051 0.000 0.324 50 H C 1.599 176.947 175.328 0.033 0.000 1.015 50 H CA 1.463 57.532 56.048 0.036 0.000 1.429 50 H CB -0.379 29.400 29.762 0.027 0.000 1.429 50 H HN 1.150 nan 8.280 nan 0.000 0.585 51 G N 3.177 111.625 108.800 -0.586 0.000 2.189 51 G HA2 -0.335 3.591 3.960 -0.056 0.000 0.267 51 G HA3 -0.335 3.591 3.960 -0.056 0.000 0.267 51 G C 0.502 175.306 174.900 -0.160 0.000 0.975 51 G CA 0.624 45.463 45.100 -0.434 0.000 0.644 51 G HN 1.027 nan 8.290 nan 0.000 0.537 52 S N 0.366 116.019 115.700 -0.080 0.000 2.596 52 S HA 0.477 4.913 4.470 -0.056 0.000 0.298 52 S C 1.950 176.534 174.600 -0.026 0.000 1.255 52 S CA 0.681 58.860 58.200 -0.036 0.000 1.083 52 S CB 0.899 64.099 63.200 -0.001 0.000 0.837 52 S HN 1.753 nan 8.310 nan 0.000 0.499 53 A N 4.889 127.686 122.820 -0.039 0.000 1.940 53 A HA -0.160 4.126 4.320 -0.056 0.000 0.219 53 A C 2.238 179.803 177.584 -0.031 0.000 1.176 53 A CA 1.815 53.832 52.037 -0.033 0.000 0.631 53 A CB -0.777 18.199 19.000 -0.040 0.000 0.814 53 A HN 0.958 nan 8.150 nan 0.000 0.446 54 Q N -0.607 119.147 119.800 -0.077 0.000 2.030 54 Q HA -0.149 4.157 4.340 -0.056 0.000 0.204 54 Q C 2.209 178.229 176.000 0.033 0.000 0.986 54 Q CA 1.936 57.637 55.803 -0.169 0.000 0.843 54 Q CB -0.346 28.144 28.738 -0.413 0.000 0.904 54 Q HN 0.504 nan 8.270 nan 0.000 0.420 55 V N 1.239 121.240 119.914 0.144 0.000 2.324 55 V HA -0.316 3.770 4.120 -0.056 0.000 0.250 55 V C 2.166 178.377 176.094 0.194 0.000 1.060 55 V CA 1.927 64.378 62.300 0.252 0.000 1.042 55 V CB -0.473 31.484 31.823 0.225 0.000 0.650 55 V HN 0.321 nan 8.190 nan 0.000 0.450 56 K N -0.152 120.310 120.400 0.105 0.000 2.026 56 K HA -0.164 4.123 4.320 -0.056 0.000 0.208 56 K C 2.355 179.008 176.600 0.088 0.000 1.048 56 K CA 1.530 57.862 56.287 0.075 0.000 0.929 56 K CB -0.483 32.035 32.500 0.030 0.000 0.713 56 K HN 0.475 nan 8.250 nan 0.000 0.439 57 A N 0.725 123.597 122.820 0.087 0.000 1.892 57 A HA -0.265 4.021 4.320 -0.056 0.000 0.218 57 A C 1.955 179.640 177.584 0.168 0.000 1.188 57 A CA 2.084 54.178 52.037 0.095 0.000 0.631 57 A CB -0.881 18.157 19.000 0.063 0.000 0.822 57 A HN 0.410 nan 8.150 nan 0.000 0.447 58 H N -0.589 118.576 119.070 0.158 0.000 2.357 58 H HA 0.014 4.536 4.556 -0.057 0.000 0.301 58 H C 2.221 177.641 175.328 0.152 0.000 1.082 58 H CA 1.680 57.865 56.048 0.228 0.000 1.342 58 H CB -0.594 29.407 29.762 0.398 0.000 1.389 58 H HN 0.370 nan 8.280 nan 0.000 0.511 59 G N 0.149 109.042 108.800 0.156 0.000 2.505 59 G HA2 -0.326 3.600 3.960 -0.056 0.000 0.220 59 G HA3 -0.326 3.600 3.960 -0.056 0.000 0.220 59 G C 1.643 176.560 174.900 0.028 0.000 1.145 59 G CA 0.896 46.037 45.100 0.069 0.000 0.761 59 G HN 0.357 nan 8.290 nan 0.000 0.571 60 Q N 0.242 120.061 119.800 0.032 0.000 2.046 60 Q HA -0.023 4.283 4.340 -0.056 0.000 0.200 60 Q C 2.741 178.751 176.000 0.016 0.000 0.975 60 Q CA 0.953 56.769 55.803 0.022 0.000 0.836 60 Q CB -0.239 28.513 28.738 0.023 0.000 0.896 60 Q HN 0.393 nan 8.270 nan 0.000 0.428 61 K N -0.016 120.376 120.400 -0.014 0.000 2.097 61 K HA -0.071 4.215 4.320 -0.056 0.000 0.206 61 K C 2.193 178.764 176.600 -0.049 0.000 1.049 61 K CA 0.743 57.012 56.287 -0.030 0.000 0.933 61 K CB -0.392 32.078 32.500 -0.050 0.000 0.717 61 K HN 0.068 nan 8.250 nan 0.000 0.442 62 V N 1.616 121.465 119.914 -0.109 0.000 2.244 62 V HA -0.236 3.850 4.120 -0.056 0.000 0.244 62 V C 2.505 178.642 176.094 0.072 0.000 1.042 62 V CA 2.057 64.333 62.300 -0.039 0.000 1.006 62 V CB -0.749 31.039 31.823 -0.058 0.000 0.641 62 V HN 0.313 nan 8.190 nan 0.000 0.446 63 A N -0.280 122.604 122.820 0.106 0.000 1.933 63 A HA -0.259 4.028 4.320 -0.056 0.000 0.218 63 A C 1.936 179.674 177.584 0.257 0.000 1.175 63 A CA 2.078 54.253 52.037 0.231 0.000 0.628 63 A CB -0.655 18.443 19.000 0.162 0.000 0.814 63 A HN 0.569 nan 8.150 nan 0.000 0.444 64 D N 0.118 120.609 120.400 0.151 0.000 2.117 64 D HA -0.050 4.556 4.640 -0.056 0.000 0.197 64 D C 2.252 178.634 176.300 0.136 0.000 0.987 64 D CA 1.529 55.614 54.000 0.141 0.000 0.829 64 D CB -0.466 40.386 40.800 0.087 0.000 0.961 64 D HN 0.422 nan 8.370 nan 0.000 0.460 65 A N 0.620 123.502 122.820 0.103 0.000 1.877 65 A HA -0.141 4.146 4.320 -0.056 0.000 0.216 65 A C 2.381 180.018 177.584 0.088 0.000 1.186 65 A CA 1.032 53.116 52.037 0.080 0.000 0.620 65 A CB -0.867 18.167 19.000 0.057 0.000 0.822 65 A HN 0.218 nan 8.150 nan 0.000 0.443 66 L N -0.488 120.805 121.223 0.117 0.000 2.083 66 L HA -0.175 4.132 4.340 -0.056 0.000 0.209 66 L C 2.704 179.558 176.870 -0.027 0.000 1.083 66 L CA 1.738 56.626 54.840 0.080 0.000 0.752 66 L CB -0.911 41.232 42.059 0.139 0.000 0.899 66 L HN 0.370 nan 8.230 nan 0.000 0.433 67 T N -1.462 113.192 114.554 0.166 0.000 2.849 67 T HA -0.237 4.079 4.350 -0.056 0.000 0.270 67 T C 1.846 176.598 174.700 0.088 0.000 1.066 67 T CA 1.128 63.352 62.100 0.208 0.000 1.130 67 T CB -0.104 69.005 68.868 0.401 0.000 0.864 67 T HN 0.323 nan 8.240 nan 0.000 0.481 68 Q N -0.531 119.339 119.800 0.116 0.000 2.396 68 Q HA 0.280 4.586 4.340 -0.056 0.000 0.209 68 Q C 2.425 178.547 176.000 0.204 0.000 0.906 68 Q CA 0.435 56.342 55.803 0.173 0.000 0.927 68 Q CB 0.102 28.913 28.738 0.122 0.000 1.069 68 Q HN 0.559 nan 8.270 nan 0.000 0.523 69 A N -0.172 122.725 122.820 0.128 0.000 1.970 69 A HA -0.035 4.251 4.320 -0.056 0.000 0.216 69 A C 2.115 179.809 177.584 0.184 0.000 1.170 69 A CA 0.672 52.810 52.037 0.170 0.000 0.645 69 A CB -0.191 18.897 19.000 0.147 0.000 0.816 69 A HN 0.171 nan 8.150 nan 0.000 0.447 70 V N -0.029 119.881 119.914 -0.006 0.000 2.427 70 V HA -0.209 3.878 4.120 -0.056 0.000 0.248 70 V C 3.007 179.025 176.094 -0.127 0.000 1.051 70 V CA 1.756 63.907 62.300 -0.247 0.000 1.048 70 V CB -1.081 30.437 31.823 -0.509 0.000 0.666 70 V HN 0.574 nan 8.190 nan 0.000 0.456 71 A N -1.084 121.700 122.820 -0.060 0.000 1.972 71 A HA -0.177 4.110 4.320 -0.056 0.000 0.219 71 A C 1.594 178.988 177.584 -0.316 0.000 1.169 71 A CA 1.340 53.278 52.037 -0.165 0.000 0.635 71 A CB -0.461 18.458 19.000 -0.135 0.000 0.810 71 A HN 0.728 nan 8.150 nan 0.000 0.446 72 H N -1.622 117.447 119.070 -0.002 0.000 2.528 72 H HA 0.309 4.831 4.556 -0.057 0.000 0.256 72 H C 0.790 176.128 175.328 0.017 0.000 1.204 72 H CA -0.268 55.783 56.048 0.005 0.000 0.955 72 H CB 0.021 29.787 29.762 0.007 0.000 1.817 72 H HN 0.444 nan 8.280 nan 0.000 0.579 73 M N -0.020 119.630 119.600 0.083 0.000 2.260 73 M HA -0.159 4.287 4.480 -0.056 0.000 0.261 73 M C 1.059 177.394 176.300 0.058 0.000 1.066 73 M CA 1.529 56.880 55.300 0.084 0.000 1.082 73 M CB 0.027 32.642 32.600 0.026 0.000 1.388 73 M HN 0.217 nan 8.290 nan 0.000 0.419 74 D N -0.392 120.033 120.400 0.041 0.000 2.289 74 D HA -0.049 4.558 4.640 -0.056 0.000 0.207 74 D C 0.258 176.579 176.300 0.035 0.000 0.966 74 D CA 1.033 55.050 54.000 0.028 0.000 0.868 74 D CB 0.073 40.880 40.800 0.012 0.000 0.943 74 D HN 0.240 nan 8.370 nan 0.000 0.514 75 D N 0.054 120.489 120.400 0.058 0.000 2.772 75 D HA 0.154 4.761 4.640 -0.056 0.000 0.326 75 D C 1.504 177.820 176.300 0.026 0.000 1.207 75 D CA -0.187 53.836 54.000 0.037 0.000 0.777 75 D CB 0.110 40.932 40.800 0.038 0.000 1.169 75 D HN -0.065 nan 8.370 nan 0.000 0.506 76 L N 0.706 121.940 121.223 0.018 0.000 1.989 76 L HA -0.089 4.218 4.340 -0.056 0.000 0.211 76 L C -0.526 176.316 176.870 -0.047 0.000 1.071 76 L CA 1.387 56.220 54.840 -0.012 0.000 0.749 76 L CB -1.468 40.573 42.059 -0.030 0.000 0.890 76 L HN 0.218 nan 8.230 nan 0.000 0.431 77 P HA -0.201 nan 4.420 nan 0.000 0.218 77 P C 1.634 178.900 177.300 -0.058 0.000 1.152 77 P CA 1.737 64.801 63.100 -0.061 0.000 0.857 77 P CB -0.094 31.576 31.700 -0.050 0.000 0.787 78 T N -1.102 113.425 114.554 -0.046 0.000 2.735 78 T HA -0.009 4.307 4.350 -0.056 0.000 0.256 78 T C 1.874 176.526 174.700 -0.080 0.000 1.042 78 T CA 1.488 63.557 62.100 -0.051 0.000 1.147 78 T CB -0.894 67.954 68.868 -0.033 0.000 0.865 78 T HN 0.009 nan 8.240 nan 0.000 0.421 79 A N 1.584 124.342 122.820 -0.103 0.000 1.917 79 A HA -0.048 4.238 4.320 -0.056 0.000 0.219 79 A C 1.910 179.421 177.584 -0.121 0.000 1.182 79 A CA 1.401 53.330 52.037 -0.181 0.000 0.633 79 A CB -0.392 18.483 19.000 -0.208 0.000 0.819 79 A HN 0.415 nan 8.150 nan 0.000 0.448 80 M N 0.518 120.067 119.600 -0.085 0.000 2.549 80 M HA 0.069 4.515 4.480 -0.056 0.000 0.273 80 M C 1.671 177.933 176.300 -0.064 0.000 1.213 80 M CA 0.848 56.107 55.300 -0.069 0.000 0.976 80 M CB -0.531 32.021 32.600 -0.080 0.000 1.457 80 M HN 0.632 nan 8.290 nan 0.000 0.485 81 S N 0.730 116.390 115.700 -0.066 0.000 2.357 81 S HA -0.055 4.381 4.470 -0.056 0.000 0.221 81 S C 2.099 176.663 174.600 -0.060 0.000 1.031 81 S CA 1.031 59.189 58.200 -0.070 0.000 0.982 81 S CB -0.389 62.773 63.200 -0.062 0.000 0.853 81 S HN 0.450 nan 8.310 nan 0.000 0.458 82 A N 2.476 125.275 122.820 -0.035 0.000 1.873 82 A HA -0.021 4.266 4.320 -0.056 0.000 0.218 82 A C 2.381 179.970 177.584 0.009 0.000 1.193 82 A CA 1.855 53.885 52.037 -0.012 0.000 0.629 82 A CB -1.185 17.816 19.000 0.002 0.000 0.826 82 A HN 0.553 nan 8.150 nan 0.000 0.447 83 L N 0.413 121.658 121.223 0.036 0.000 2.191 83 L HA -0.169 4.137 4.340 -0.056 0.000 0.212 83 L C 2.804 179.770 176.870 0.161 0.000 1.103 83 L CA 1.457 56.374 54.840 0.129 0.000 0.769 83 L CB -0.358 41.770 42.059 0.114 0.000 0.908 83 L HN 0.595 nan 8.230 nan 0.000 0.438 84 S N -1.797 113.907 115.700 0.006 0.000 2.446 84 S HA -0.092 4.345 4.470 -0.056 0.000 0.225 84 S C 1.395 175.904 174.600 -0.151 0.000 1.016 84 S CA 0.400 58.561 58.200 -0.066 0.000 0.943 84 S CB -0.204 62.910 63.200 -0.145 0.000 0.786 84 S HN 0.319 nan 8.310 nan 0.000 0.508 85 D N 2.080 122.375 120.400 -0.175 0.000 2.108 85 D HA -0.081 4.525 4.640 -0.056 0.000 0.190 85 D C 1.890 178.139 176.300 -0.085 0.000 0.995 85 D CA 0.969 54.829 54.000 -0.234 0.000 0.834 85 D CB -0.707 40.038 40.800 -0.092 0.000 0.967 85 D HN 0.230 nan 8.370 nan 0.000 0.446 86 L N 0.787 121.998 121.223 -0.020 0.000 1.965 86 L HA -0.261 4.045 4.340 -0.056 0.000 0.226 86 L C 2.282 179.096 176.870 -0.092 0.000 1.083 86 L CA 2.076 56.879 54.840 -0.063 0.000 0.790 86 L CB -1.117 40.871 42.059 -0.119 0.000 0.898 86 L HN 0.189 nan 8.230 nan 0.000 0.439 87 H N -1.149 117.937 119.070 0.028 0.000 2.387 87 H HA 0.017 4.539 4.556 -0.056 0.000 0.299 87 H C 2.010 177.362 175.328 0.040 0.000 1.090 87 H CA 1.474 57.560 56.048 0.063 0.000 1.332 87 H CB -0.380 29.485 29.762 0.171 0.000 1.386 87 H HN 0.516 nan 8.280 nan 0.000 0.516 88 A N -0.005 122.863 122.820 0.079 0.000 1.898 88 A HA -0.084 4.202 4.320 -0.056 0.000 0.214 88 A C 1.438 179.128 177.584 0.177 0.000 1.183 88 A CA 1.113 53.175 52.037 0.040 0.000 0.622 88 A CB -0.273 18.660 19.000 -0.111 0.000 0.824 88 A HN 0.286 nan 8.150 nan 0.000 0.444 89 Y N -0.694 119.619 120.300 0.021 0.000 2.269 89 Y HA 0.163 4.679 4.550 -0.056 0.000 0.279 89 Y C 2.328 178.231 175.900 0.005 0.000 1.118 89 Y CA 0.611 58.717 58.100 0.009 0.000 1.145 89 Y CB -1.055 37.407 38.460 0.003 0.000 1.081 89 Y HN 0.167 nan 8.280 nan 0.000 0.501 90 K N 0.426 120.937 120.400 0.185 0.000 2.009 90 K HA -0.133 4.153 4.320 -0.056 0.000 0.210 90 K C 1.756 178.383 176.600 0.046 0.000 1.049 90 K CA 1.690 58.026 56.287 0.081 0.000 0.929 90 K CB -0.477 32.047 32.500 0.041 0.000 0.714 90 K HN 0.233 nan 8.250 nan 0.000 0.440 91 L N 0.428 121.664 121.223 0.022 0.000 2.529 91 L HA 0.096 4.402 4.340 -0.056 0.000 0.223 91 L C -0.037 176.889 176.870 0.093 0.000 1.113 91 L CA -0.245 54.606 54.840 0.018 0.000 0.861 91 L CB 0.019 42.028 42.059 -0.082 0.000 1.012 91 L HN 0.121 nan 8.230 nan 0.000 0.461 92 R N 1.171 121.736 120.500 0.108 0.000 2.788 92 R HA -0.141 4.166 4.340 -0.056 0.000 0.258 92 R C -0.954 175.446 176.300 0.167 0.000 0.895 92 R CA 0.255 56.438 56.100 0.137 0.000 0.702 92 R CB -2.112 28.267 30.300 0.133 0.000 1.661 92 R HN 0.024 nan 8.270 nan 0.000 0.520 93 V N 2.622 122.594 119.914 0.096 0.000 2.370 93 V HA 0.108 4.194 4.120 -0.056 0.000 0.279 93 V C 1.099 177.244 176.094 0.085 0.000 1.029 93 V CA -0.775 61.476 62.300 -0.082 0.000 0.870 93 V CB 1.729 33.406 31.823 -0.244 0.000 0.984 93 V HN 0.383 nan 8.190 nan 0.000 0.451 94 D N 6.678 127.156 120.400 0.131 0.000 2.533 94 D HA 0.010 4.616 4.640 -0.056 0.000 0.236 94 D C -1.530 174.839 176.300 0.114 0.000 1.137 94 D CA -0.909 53.166 54.000 0.125 0.000 0.867 94 D CB 1.901 42.788 40.800 0.145 0.000 1.170 94 D HN 0.265 nan 8.370 nan 0.000 0.474 95 P HA -0.144 nan 4.420 nan 0.000 0.220 95 P C 1.451 178.748 177.300 -0.006 0.000 1.144 95 P CA 0.451 63.588 63.100 0.063 0.000 0.800 95 P CB 0.295 31.974 31.700 -0.036 0.000 0.772 96 V N -0.065 119.792 119.914 -0.094 0.000 2.515 96 V HA -0.223 3.863 4.120 -0.056 0.000 0.250 96 V C 2.138 177.829 176.094 -0.671 0.000 1.058 96 V CA 1.670 63.776 62.300 -0.323 0.000 1.064 96 V CB -1.063 30.615 31.823 -0.243 0.000 0.675 96 V HN 0.233 nan 8.190 nan 0.000 0.461 97 N N -0.070 118.403 118.700 -0.379 0.000 2.223 97 N HA -0.130 4.577 4.740 -0.056 0.000 0.185 97 N C 1.774 177.044 175.510 -0.401 0.000 1.016 97 N CA 1.444 54.267 53.050 -0.378 0.000 0.863 97 N CB -0.313 38.052 38.487 -0.203 0.000 0.983 97 N HN 0.458 nan 8.380 nan 0.000 0.429 98 F N 2.007 121.781 119.950 -0.293 0.000 2.171 98 F HA -0.048 4.446 4.527 -0.056 0.000 0.300 98 F C 2.343 178.003 175.800 -0.234 0.000 1.090 98 F CA 0.982 58.845 58.000 -0.229 0.000 1.293 98 F CB -0.027 38.852 39.000 -0.201 0.000 1.013 98 F HN -0.066 nan 8.300 nan 0.000 0.486 99 K N -0.436 119.869 120.400 -0.158 0.000 2.057 99 K HA -0.169 4.117 4.320 -0.056 0.000 0.207 99 K C 1.942 178.453 176.600 -0.149 0.000 1.049 99 K CA 1.410 57.595 56.287 -0.170 0.000 0.931 99 K CB -0.537 31.809 32.500 -0.256 0.000 0.714 99 K HN 0.160 nan 8.250 nan 0.000 0.440 100 F N 1.256 121.005 119.950 -0.336 0.000 2.069 100 F HA -0.204 4.291 4.527 -0.055 0.000 0.298 100 F C 2.313 177.916 175.800 -0.328 0.000 1.113 100 F CA 0.677 58.288 58.000 -0.649 0.000 1.214 100 F CB -1.203 37.279 39.000 -0.865 0.000 0.978 100 F HN -0.031 nan 8.300 nan 0.000 0.474 101 L N 0.158 121.334 121.223 -0.077 0.000 2.042 101 L HA -0.206 4.101 4.340 -0.056 0.000 0.210 101 L C 2.360 179.146 176.870 -0.139 0.000 1.076 101 L CA 2.061 56.822 54.840 -0.132 0.000 0.749 101 L CB -1.144 40.782 42.059 -0.221 0.000 0.893 101 L HN 0.120 nan 8.230 nan 0.000 0.432 102 S N -2.218 113.423 115.700 -0.098 0.000 2.414 102 S HA -0.173 4.263 4.470 -0.056 0.000 0.227 102 S C 1.912 176.548 174.600 0.061 0.000 1.022 102 S CA 0.837 58.960 58.200 -0.129 0.000 0.958 102 S CB -0.716 62.508 63.200 0.039 0.000 0.797 102 S HN 0.660 nan 8.310 nan 0.000 0.493 103 H N 1.484 120.576 119.070 0.036 0.000 2.321 103 H HA -0.041 4.482 4.556 -0.055 0.000 0.300 103 H C 1.904 177.282 175.328 0.083 0.000 1.087 103 H CA 1.634 57.746 56.048 0.105 0.000 1.319 103 H CB -0.885 28.953 29.762 0.126 0.000 1.379 103 H HN 0.397 nan 8.280 nan 0.000 0.501 104 C N 0.019 119.289 119.300 -0.051 0.000 2.432 104 C HA 0.017 4.444 4.460 -0.056 0.000 0.282 104 C C 2.956 177.869 174.990 -0.127 0.000 1.388 104 C CA 0.482 59.429 59.018 -0.117 0.000 1.777 104 C CB -1.136 26.586 27.740 -0.029 0.000 1.882 104 C HN 0.532 nan 8.230 nan 0.000 0.520 105 L N 0.091 121.233 121.223 -0.136 0.000 2.093 105 L HA -0.119 4.187 4.340 -0.056 0.000 0.208 105 L C 2.485 179.376 176.870 0.035 0.000 1.085 105 L CA 1.290 56.060 54.840 -0.116 0.000 0.755 105 L CB -0.392 41.410 42.059 -0.429 0.000 0.904 105 L HN 0.364 nan 8.230 nan 0.000 0.435 106 L N -1.393 119.880 121.223 0.083 0.000 1.994 106 L HA -0.212 4.095 4.340 -0.056 0.000 0.208 106 L C 2.519 179.260 176.870 -0.215 0.000 1.071 106 L CA 0.937 55.844 54.840 0.112 0.000 0.745 106 L CB -0.679 41.526 42.059 0.244 0.000 0.892 106 L HN 0.017 nan 8.230 nan 0.000 0.431 107 V N -0.339 119.406 119.914 -0.282 0.000 2.324 107 V HA -0.332 3.754 4.120 -0.056 0.000 0.250 107 V C 2.578 178.498 176.094 -0.289 0.000 1.060 107 V CA 2.460 64.567 62.300 -0.322 0.000 1.042 107 V CB -0.802 30.844 31.823 -0.294 0.000 0.650 107 V HN 0.513 nan 8.190 nan 0.000 0.450 108 T N 0.217 114.649 114.554 -0.204 0.000 2.737 108 T HA -0.099 4.217 4.350 -0.056 0.000 0.265 108 T C 1.854 176.415 174.700 -0.230 0.000 1.038 108 T CA 1.493 63.495 62.100 -0.163 0.000 1.144 108 T CB -0.273 68.523 68.868 -0.121 0.000 0.866 108 T HN 0.312 nan 8.240 nan 0.000 0.434 109 L N 0.691 121.774 121.223 -0.235 0.000 2.141 109 L HA -0.040 4.266 4.340 -0.056 0.000 0.209 109 L C 3.020 179.686 176.870 -0.340 0.000 1.094 109 L CA 0.991 55.697 54.840 -0.224 0.000 0.763 109 L CB -0.701 41.376 42.059 0.030 0.000 0.908 109 L HN 0.251 nan 8.230 nan 0.000 0.437 110 A N -0.656 121.728 122.820 -0.726 0.000 1.873 110 A HA -0.215 4.071 4.320 -0.056 0.000 0.215 110 A C 2.420 179.754 177.584 -0.417 0.000 1.186 110 A CA 1.684 53.153 52.037 -0.946 0.000 0.616 110 A CB -1.130 17.096 19.000 -1.291 0.000 0.823 110 A HN 0.496 nan 8.150 nan 0.000 0.442 111 C N -1.113 117.974 119.300 -0.355 0.000 2.413 111 C HA -0.119 4.307 4.460 -0.056 0.000 0.277 111 C C 2.457 177.212 174.990 -0.392 0.000 1.265 111 C CA 1.158 59.966 59.018 -0.351 0.000 1.752 111 C CB -1.448 26.046 27.740 -0.410 0.000 1.998 111 C HN 0.650 nan 8.230 nan 0.000 0.489 112 H N -2.744 116.193 119.070 -0.222 0.000 2.595 112 H HA 0.121 4.657 4.556 -0.034 0.000 0.265 112 H C 0.321 175.545 175.328 -0.174 0.000 0.953 112 H CA 0.749 56.696 56.048 -0.168 0.000 1.197 112 H CB 0.126 29.775 29.762 -0.188 0.000 1.438 112 H HN 0.620 nan 8.280 nan 0.000 0.531 113 H N 0.024 119.061 119.070 -0.055 0.000 2.511 113 H HA 0.143 4.664 4.556 -0.058 0.000 0.228 113 H C -2.013 173.340 175.328 0.043 0.000 1.424 113 H CA -1.409 54.645 56.048 0.011 0.000 1.321 113 H CB 1.499 31.293 29.762 0.053 0.000 1.720 113 H HN 0.239 nan 8.280 nan 0.000 0.512 114 P HA -0.057 nan 4.420 nan 0.000 0.219 114 P C 1.723 179.107 177.300 0.139 0.000 1.150 114 P CA 0.940 64.100 63.100 0.099 0.000 0.814 114 P CB 0.372 32.085 31.700 0.021 0.000 0.787 115 A N 1.111 123.986 122.820 0.092 0.000 1.948 115 A HA -0.215 4.071 4.320 -0.056 0.000 0.220 115 A C 1.967 179.623 177.584 0.120 0.000 1.177 115 A CA 1.745 53.834 52.037 0.086 0.000 0.636 115 A CB -0.952 18.079 19.000 0.051 0.000 0.815 115 A HN 0.235 nan 8.150 nan 0.000 0.449 116 E N -1.446 118.858 120.200 0.173 0.000 2.400 116 E HA 0.002 4.319 4.350 -0.056 0.000 0.195 116 E C 0.546 177.265 176.600 0.198 0.000 1.012 116 E CA -0.043 56.459 56.400 0.170 0.000 0.875 116 E CB -0.432 29.376 29.700 0.180 0.000 0.859 116 E HN 0.533 nan 8.360 nan 0.000 0.498 117 F N 4.310 124.306 119.950 0.078 0.000 2.763 117 F HA 0.003 4.504 4.527 -0.044 0.000 0.309 117 F C 0.588 176.438 175.800 0.084 0.000 1.267 117 F CA -0.182 57.860 58.000 0.070 0.000 1.417 117 F CB -0.781 38.241 39.000 0.037 0.000 1.223 117 F HN -0.202 nan 8.300 nan 0.000 0.539 118 T N -1.154 113.398 114.554 -0.005 0.000 2.900 118 T HA 0.102 4.418 4.350 -0.056 0.000 0.307 118 T C -1.354 173.280 174.700 -0.110 0.000 1.065 118 T CA -1.417 60.669 62.100 -0.023 0.000 1.105 118 T CB 1.189 70.055 68.868 -0.004 0.000 0.979 118 T HN 0.017 nan 8.240 nan 0.000 0.544 119 P HA -0.165 nan 4.420 nan 0.000 0.216 119 P C 1.745 178.970 177.300 -0.125 0.000 1.157 119 P CA 1.926 64.974 63.100 -0.085 0.000 0.880 119 P CB -0.337 31.334 31.700 -0.047 0.000 0.791 120 A N -0.900 121.867 122.820 -0.089 0.000 1.908 120 A HA -0.186 4.101 4.320 -0.056 0.000 0.218 120 A C 2.339 179.868 177.584 -0.092 0.000 1.181 120 A CA 2.047 54.034 52.037 -0.082 0.000 0.627 120 A CB -1.699 17.269 19.000 -0.054 0.000 0.818 120 A HN 0.063 nan 8.150 nan 0.000 0.445 121 V N -0.503 119.350 119.914 -0.102 0.000 2.307 121 V HA -0.284 3.802 4.120 -0.056 0.000 0.245 121 V C 2.424 178.434 176.094 -0.141 0.000 1.045 121 V CA 2.178 64.418 62.300 -0.101 0.000 1.024 121 V CB -1.114 30.667 31.823 -0.070 0.000 0.651 121 V HN 0.867 nan 8.190 nan 0.000 0.449 122 H N 0.448 119.234 119.070 -0.473 0.000 2.352 122 H HA -0.214 4.311 4.556 -0.052 0.000 0.299 122 H C 2.242 177.449 175.328 -0.202 0.000 1.097 122 H CA 1.481 57.182 56.048 -0.579 0.000 1.311 122 H CB 0.097 29.324 29.762 -0.892 0.000 1.377 122 H HN 0.415 nan 8.280 nan 0.000 0.504 123 A N 0.133 122.861 122.820 -0.152 0.000 1.908 123 A HA -0.167 4.119 4.320 -0.056 0.000 0.218 123 A C 2.586 180.141 177.584 -0.050 0.000 1.181 123 A CA 1.870 53.827 52.037 -0.134 0.000 0.627 123 A CB -0.651 18.268 19.000 -0.134 0.000 0.818 123 A HN 0.503 nan 8.150 nan 0.000 0.445 124 S N -0.398 115.271 115.700 -0.052 0.000 2.395 124 S HA 0.024 4.460 4.470 -0.056 0.000 0.225 124 S C 1.791 176.362 174.600 -0.049 0.000 1.027 124 S CA 1.078 59.249 58.200 -0.048 0.000 0.965 124 S CB -0.367 62.792 63.200 -0.069 0.000 0.812 124 S HN 0.486 nan 8.310 nan 0.000 0.482 125 L N 1.327 122.519 121.223 -0.051 0.000 2.046 125 L HA -0.168 4.139 4.340 -0.056 0.000 0.208 125 L C 2.355 179.159 176.870 -0.111 0.000 1.077 125 L CA 1.587 56.337 54.840 -0.150 0.000 0.747 125 L CB -0.541 41.516 42.059 -0.002 0.000 0.896 125 L HN 0.284 nan 8.230 nan 0.000 0.432 126 D N -0.023 120.443 120.400 0.110 0.000 2.117 126 D HA -0.206 4.400 4.640 -0.056 0.000 0.197 126 D C 2.163 178.534 176.300 0.118 0.000 0.987 126 D CA 1.330 55.451 54.000 0.201 0.000 0.829 126 D CB 0.160 41.088 40.800 0.214 0.000 0.961 126 D HN 0.108 nan 8.370 nan 0.000 0.460 127 K N -0.821 119.613 120.400 0.056 0.000 2.063 127 K HA -0.143 4.143 4.320 -0.056 0.000 0.208 127 K C 1.990 178.611 176.600 0.036 0.000 1.048 127 K CA 1.101 57.408 56.287 0.035 0.000 0.928 127 K CB -0.333 32.178 32.500 0.018 0.000 0.713 127 K HN 0.225 nan 8.250 nan 0.000 0.442 128 F N 0.603 120.457 119.950 -0.159 0.000 2.186 128 F HA -0.139 4.353 4.527 -0.058 0.000 0.299 128 F C 1.606 177.349 175.800 -0.094 0.000 1.090 128 F CA 1.237 59.111 58.000 -0.210 0.000 1.307 128 F CB -0.108 38.654 39.000 -0.398 0.000 1.019 128 F HN -0.120 nan 8.300 nan 0.000 0.489 129 F N 0.167 120.034 119.950 -0.139 0.000 2.259 129 F HA -0.042 4.450 4.527 -0.059 0.000 0.298 129 F C 2.740 178.423 175.800 -0.195 0.000 1.088 129 F CA 1.015 58.879 58.000 -0.227 0.000 1.358 129 F CB -1.499 37.504 39.000 0.005 0.000 1.040 129 F HN -0.081 nan 8.300 nan 0.000 0.505 130 S N 0.119 115.856 115.700 0.062 0.000 2.348 130 S HA -0.192 4.244 4.470 -0.056 0.000 0.221 130 S C 2.435 176.970 174.600 -0.109 0.000 1.033 130 S CA 1.232 59.419 58.200 -0.021 0.000 1.010 130 S CB -0.686 62.512 63.200 -0.003 0.000 0.891 130 S HN 0.343 nan 8.310 nan 0.000 0.442 131 A N 1.038 123.776 122.820 -0.136 0.000 1.883 131 A HA -0.091 4.195 4.320 -0.056 0.000 0.217 131 A C 2.338 179.788 177.584 -0.223 0.000 1.186 131 A CA 1.791 53.734 52.037 -0.156 0.000 0.624 131 A CB -1.033 17.892 19.000 -0.125 0.000 0.822 131 A HN 0.355 nan 8.150 nan 0.000 0.444 132 V N 0.136 119.852 119.914 -0.330 0.000 2.332 132 V HA -0.246 3.840 4.120 -0.056 0.000 0.248 132 V C 2.789 178.711 176.094 -0.288 0.000 1.055 132 V CA 2.396 64.500 62.300 -0.326 0.000 1.038 132 V CB -0.911 30.659 31.823 -0.423 0.000 0.651 132 V HN 0.585 nan 8.190 nan 0.000 0.450 133 S N 0.265 115.807 115.700 -0.263 0.000 2.382 133 S HA -0.197 4.240 4.470 -0.056 0.000 0.228 133 S C 2.071 176.372 174.600 -0.499 0.000 1.027 133 S CA 1.882 59.816 58.200 -0.442 0.000 0.991 133 S CB -0.538 62.512 63.200 -0.249 0.000 0.823 133 S HN 0.797 nan 8.310 nan 0.000 0.469 134 T N 1.908 116.280 114.554 -0.304 0.000 2.708 134 T HA -0.047 4.270 4.350 -0.056 0.000 0.266 134 T C 1.911 176.462 174.700 -0.249 0.000 1.037 134 T CA 1.194 63.147 62.100 -0.246 0.000 1.146 134 T CB -0.697 68.073 68.868 -0.162 0.000 0.865 134 T HN 0.220 nan 8.240 nan 0.000 0.435 135 V N 1.524 121.298 119.914 -0.234 0.000 2.407 135 V HA -0.048 4.038 4.120 -0.056 0.000 0.248 135 V C 2.493 178.442 176.094 -0.241 0.000 1.055 135 V CA 1.298 63.477 62.300 -0.202 0.000 1.049 135 V CB -0.675 31.046 31.823 -0.170 0.000 0.662 135 V HN 0.452 nan 8.190 nan 0.000 0.455 136 L N 0.425 121.442 121.223 -0.344 0.000 2.395 136 L HA -0.039 4.267 4.340 -0.056 0.000 0.218 136 L C 2.173 178.811 176.870 -0.386 0.000 1.130 136 L CA 1.713 56.330 54.840 -0.370 0.000 0.826 136 L CB -0.469 41.301 42.059 -0.481 0.000 0.941 136 L HN 0.597 nan 8.230 nan 0.000 0.451 137 T N -5.608 108.682 114.554 -0.441 0.000 3.085 137 T HA 0.037 4.354 4.350 -0.056 0.000 0.264 137 T C 1.436 176.022 174.700 -0.189 0.000 1.019 137 T CA 0.343 62.248 62.100 -0.325 0.000 0.910 137 T CB 0.160 68.781 68.868 -0.413 0.000 1.059 137 T HN 0.218 nan 8.240 nan 0.000 0.542 138 S N -0.333 115.260 115.700 -0.179 0.000 2.603 138 S HA 0.335 4.771 4.470 -0.056 0.000 0.220 138 S C 0.492 175.046 174.600 -0.078 0.000 0.967 138 S CA -0.370 57.757 58.200 -0.121 0.000 0.920 138 S CB -0.094 63.035 63.200 -0.118 0.000 0.773 138 S HN 0.277 nan 8.310 nan 0.000 0.529 139 K N 0.000 120.351 120.400 -0.082 0.000 2.780 139 K HA 0.000 4.286 4.320 -0.056 0.000 0.191 139 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 139 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543