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 1db5_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.567 175.510 0.094 0.000 1.280 1 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 2 L N 0.233 121.517 121.223 0.102 0.000 2.187 2 L HA 0.018 4.358 4.340 0.000 0.000 0.213 2 L C 1.977 178.998 176.870 0.252 0.000 1.100 2 L CA 1.041 56.022 54.840 0.236 0.000 0.765 2 L CB -1.186 40.964 42.059 0.153 0.000 0.904 2 L HN 0.651 nan 8.230 nan 0.000 0.437 3 V N -0.305 119.702 119.914 0.154 0.000 2.270 3 V HA -0.280 3.840 4.120 0.000 0.000 0.245 3 V C 2.129 178.342 176.094 0.198 0.000 1.043 3 V CA 1.864 64.253 62.300 0.149 0.000 1.014 3 V CB -0.788 31.083 31.823 0.080 0.000 0.645 3 V HN 0.492 nan 8.190 nan 0.000 0.447 4 N N -0.179 118.595 118.700 0.123 0.000 2.061 4 N HA -0.235 4.505 4.740 0.000 0.000 0.193 4 N C 1.838 177.506 175.510 0.262 0.000 1.030 4 N CA 1.616 54.747 53.050 0.135 0.000 0.856 4 N CB -0.304 37.985 38.487 -0.329 0.000 1.023 4 N HN 0.405 nan 8.380 nan 0.000 0.424 5 F N 2.049 122.068 119.950 0.115 0.000 2.095 5 F HA -0.219 4.308 4.527 0.000 0.000 0.298 5 F C 2.446 178.287 175.800 0.069 0.000 1.104 5 F CA 1.476 59.539 58.000 0.106 0.000 1.232 5 F CB -0.924 38.176 39.000 0.167 0.000 0.987 5 F HN 0.214 nan 8.300 nan 0.000 0.475 6 H N 1.032 120.130 119.070 0.047 0.000 2.289 6 H HA -0.151 4.405 4.556 0.000 0.000 0.296 6 H C 2.326 177.643 175.328 -0.018 0.000 1.091 6 H CA 2.271 58.281 56.048 -0.064 0.000 1.274 6 H CB -0.048 29.723 29.762 0.014 0.000 1.364 6 H HN 0.262 nan 8.280 nan 0.000 0.490 7 R N -0.442 120.155 120.500 0.162 0.000 2.148 7 R HA -0.087 4.254 4.340 0.000 0.000 0.227 7 R C 2.573 178.948 176.300 0.125 0.000 1.103 7 R CA 0.988 57.197 56.100 0.182 0.000 0.983 7 R CB -0.126 30.364 30.300 0.317 0.000 0.874 7 R HN 0.375 nan 8.270 nan 0.000 0.451 8 M N 0.411 120.032 119.600 0.035 0.000 2.200 8 M HA -0.067 4.413 4.480 0.000 0.000 0.265 8 M C 2.057 178.299 176.300 -0.097 0.000 1.066 8 M CA 1.500 56.760 55.300 -0.067 0.000 1.127 8 M CB 0.096 32.594 32.600 -0.170 0.000 1.379 8 M HN 0.090 nan 8.290 nan 0.000 0.420 9 I N -0.201 120.244 120.570 -0.208 0.000 2.252 9 I HA -0.303 3.867 4.170 0.000 0.000 0.245 9 I C 2.324 178.352 176.117 -0.148 0.000 1.102 9 I CA 1.104 62.265 61.300 -0.231 0.000 1.385 9 I CB -0.370 37.380 38.000 -0.417 0.000 1.064 9 I HN 0.212 nan 8.210 nan 0.000 0.414 10 K N 0.991 121.287 120.400 -0.172 0.000 2.063 10 K HA -0.194 4.126 4.320 0.000 0.000 0.208 10 K C 2.006 178.589 176.600 -0.029 0.000 1.048 10 K CA 1.443 57.672 56.287 -0.097 0.000 0.928 10 K CB -0.183 32.270 32.500 -0.077 0.000 0.713 10 K HN 0.017 nan 8.250 nan 0.000 0.442 11 L N 0.772 121.995 121.223 0.001 0.000 2.017 11 L HA -0.158 4.182 4.340 0.000 0.000 0.208 11 L C 2.499 179.377 176.870 0.014 0.000 1.073 11 L CA 2.506 57.367 54.840 0.034 0.000 0.745 11 L CB -1.455 40.657 42.059 0.088 0.000 0.894 11 L HN 0.588 nan 8.230 nan 0.000 0.432 12 T N -5.169 109.382 114.554 -0.005 0.000 2.894 12 T HA -0.096 4.254 4.350 0.000 0.000 0.258 12 T C 1.638 176.338 174.700 -0.000 0.000 1.043 12 T CA 1.333 63.429 62.100 -0.007 0.000 1.141 12 T CB -0.629 68.224 68.868 -0.025 0.000 0.873 12 T HN 0.405 nan 8.240 nan 0.000 0.449 13 T N -2.254 112.301 114.554 0.001 0.000 3.037 13 T HA 0.454 4.804 4.350 0.000 0.000 0.251 13 T C 1.879 176.569 174.700 -0.015 0.000 1.079 13 T CA 0.718 62.830 62.100 0.019 0.000 1.067 13 T CB -0.357 68.569 68.868 0.097 0.000 0.948 13 T HN 1.033 nan 8.240 nan 0.000 0.496 14 G N 2.133 110.919 108.800 -0.022 0.000 2.143 14 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 14 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 14 G C -0.138 174.733 174.900 -0.047 0.000 0.991 14 G CA 0.549 45.630 45.100 -0.030 0.000 0.689 14 G HN 0.962 nan 8.290 nan 0.000 0.522 15 K N -1.096 119.271 120.400 -0.056 0.000 2.439 15 K HA 0.764 5.084 4.320 0.000 0.000 0.260 15 K C -0.820 175.740 176.600 -0.067 0.000 1.032 15 K CA -1.265 54.978 56.287 -0.072 0.000 0.882 15 K CB 1.489 33.901 32.500 -0.147 0.000 1.420 15 K HN -0.050 nan 8.250 nan 0.000 0.455 16 E N 0.345 120.524 120.200 -0.034 0.000 2.344 16 E HA 0.135 4.485 4.350 0.000 0.000 0.270 16 E C 0.503 177.101 176.600 -0.003 0.000 1.021 16 E CA 0.324 56.736 56.400 0.020 0.000 0.887 16 E CB 1.298 31.066 29.700 0.114 0.000 0.997 16 E HN 0.698 nan 8.360 nan 0.000 0.429 17 A N 4.142 126.905 122.820 -0.095 0.000 1.873 17 A HA -0.128 4.192 4.320 0.000 0.000 0.215 17 A C 2.078 179.709 177.584 0.078 0.000 1.186 17 A CA 1.700 53.705 52.037 -0.053 0.000 0.616 17 A CB -0.801 18.018 19.000 -0.300 0.000 0.823 17 A HN 0.695 nan 8.150 nan 0.000 0.442 18 A N -0.158 122.766 122.820 0.173 0.000 1.859 18 A HA -0.142 4.178 4.320 0.000 0.000 0.217 18 A C 2.225 179.912 177.584 0.171 0.000 1.198 18 A CA 1.784 53.904 52.037 0.139 0.000 0.629 18 A CB -0.721 18.382 19.000 0.172 0.000 0.830 18 A HN 0.472 nan 8.150 nan 0.000 0.446 19 L N -1.300 120.047 121.223 0.206 0.000 2.095 19 L HA -0.081 4.259 4.340 0.000 0.000 0.204 19 L C 2.885 179.829 176.870 0.123 0.000 1.080 19 L CA 1.331 56.337 54.840 0.277 0.000 0.759 19 L CB -0.426 41.779 42.059 0.243 0.000 0.914 19 L HN 0.359 nan 8.230 nan 0.000 0.439 20 S N -1.265 114.418 115.700 -0.028 0.000 2.371 20 S HA -0.112 4.358 4.470 0.000 0.000 0.224 20 S C 1.528 175.904 174.600 -0.372 0.000 1.029 20 S CA 1.291 59.334 58.200 -0.262 0.000 0.978 20 S CB -0.035 62.870 63.200 -0.491 0.000 0.833 20 S HN 0.381 nan 8.310 nan 0.000 0.466 21 Y N -0.267 119.972 120.300 -0.102 0.000 2.426 21 Y HA 0.333 4.883 4.550 0.000 0.000 0.249 21 Y C 2.300 178.141 175.900 -0.098 0.000 1.103 21 Y CA -0.143 57.849 58.100 -0.181 0.000 1.256 21 Y CB -0.481 37.641 38.460 -0.563 0.000 1.208 21 Y HN 0.264 nan 8.280 nan 0.000 0.519 22 G N 0.308 109.100 108.800 -0.013 0.000 2.475 22 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 22 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 22 G C 0.784 175.373 174.900 -0.518 0.000 1.125 22 G CA 1.117 46.021 45.100 -0.326 0.000 0.755 22 G HN 0.406 nan 8.290 nan 0.000 0.565 23 F N -1.728 118.331 119.950 0.181 0.000 2.764 23 F HA 0.401 4.928 4.527 0.000 0.000 0.310 23 F C 0.157 176.033 175.800 0.127 0.000 1.124 23 F CA -1.591 56.511 58.000 0.170 0.000 1.252 23 F CB 0.029 39.169 39.000 0.233 0.000 1.010 23 F HN -0.020 nan 8.300 nan 0.000 0.518 24 Y N 1.726 122.091 120.300 0.110 0.000 2.411 24 Y HA 0.438 4.988 4.550 0.000 0.000 0.333 24 Y C 1.339 177.260 175.900 0.036 0.000 1.186 24 Y CA 0.827 58.942 58.100 0.024 0.000 1.381 24 Y CB 0.258 38.686 38.460 -0.053 0.000 1.273 24 Y HN 0.383 nan 8.280 nan 0.000 0.546 25 G N 2.820 111.333 108.800 -0.479 0.000 2.627 25 G HA2 -0.361 3.599 3.960 0.000 0.000 0.312 25 G HA3 -0.361 3.599 3.960 0.000 0.000 0.312 25 G C 0.721 175.530 174.900 -0.152 0.000 1.299 25 G CA 0.362 45.223 45.100 -0.398 0.000 0.989 25 G HN 0.897 nan 8.290 nan 0.000 0.547 26 c N -0.656 117.858 118.600 -0.143 0.000 3.228 26 c HA 0.449 5.019 4.570 0.000 0.000 0.290 26 c C 1.526 175.372 174.090 -0.407 0.000 1.301 26 c CA 0.627 56.832 56.329 -0.206 0.000 1.703 26 c CB -0.741 41.608 42.510 -0.269 0.000 2.141 26 c HN 0.636 nan 8.230 nan 0.000 0.656 27 H N -1.804 117.302 119.070 0.060 0.000 3.170 27 H HA 0.203 4.759 4.556 0.000 0.000 0.264 27 H C 0.392 175.787 175.328 0.111 0.000 1.113 27 H CA 0.086 56.179 56.048 0.075 0.000 1.194 27 H CB 0.290 30.084 29.762 0.055 0.000 1.553 27 H HN 0.318 nan 8.280 nan 0.000 0.538 28 c N 2.212 120.948 118.600 0.226 0.000 2.514 28 c HA 0.564 5.134 4.570 0.000 0.000 0.392 28 c C 1.338 175.503 174.090 0.124 0.000 1.294 28 c CA 0.519 56.979 56.329 0.219 0.000 1.957 28 c CB -0.089 42.586 42.510 0.275 0.000 2.541 28 c HN 0.846 nan 8.230 nan 0.000 0.569 29 G N 2.557 111.420 108.800 0.105 0.000 2.566 29 G HA2 -0.012 3.948 3.960 0.000 0.000 0.599 29 G HA3 -0.012 3.948 3.960 0.000 0.000 0.599 29 G C -0.848 174.091 174.900 0.064 0.000 1.292 29 G CA -0.720 44.394 45.100 0.023 0.000 0.922 29 G HN 0.797 nan 8.290 nan 0.000 0.514 30 V N 2.161 122.106 119.914 0.052 0.000 2.493 30 V HA 0.461 4.582 4.120 0.000 0.000 0.292 30 V C 1.547 177.683 176.094 0.069 0.000 1.016 30 V CA 2.287 64.628 62.300 0.068 0.000 1.097 30 V CB -0.042 31.824 31.823 0.071 0.000 0.947 30 V HN 2.736 nan 8.190 nan 0.000 0.479 31 G N 3.666 112.507 108.800 0.068 0.000 2.582 31 G HA2 0.470 4.430 3.960 0.000 0.000 0.222 31 G HA3 0.470 4.430 3.960 0.000 0.000 0.222 31 G C -0.099 174.836 174.900 0.059 0.000 1.311 31 G CA -0.402 44.734 45.100 0.061 0.000 0.915 31 G HN 2.085 nan 8.290 nan 0.000 0.528 32 G N -1.071 107.740 108.800 0.018 0.000 2.351 32 G HA2 0.794 4.754 3.960 0.000 0.000 0.296 32 G HA3 0.794 4.754 3.960 0.000 0.000 0.296 32 G C -0.923 173.917 174.900 -0.099 0.000 1.685 32 G CA 0.496 45.540 45.100 -0.095 0.000 0.936 32 G HN 2.200 nan 8.290 nan 0.000 0.714 33 R N 0.541 120.867 120.500 -0.290 0.000 2.664 33 R HA 0.833 5.174 4.340 0.000 0.000 0.266 33 R C 0.445 176.692 176.300 -0.088 0.000 1.046 33 R CA -0.116 55.940 56.100 -0.074 0.000 0.885 33 R CB 1.388 31.673 30.300 -0.025 0.000 1.254 33 R HN 2.622 nan 8.270 nan 0.000 0.465 34 G N 0.993 109.833 108.800 0.067 0.000 2.725 34 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 34 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 34 G C -0.934 174.079 174.900 0.190 0.000 1.357 34 G CA -0.383 44.770 45.100 0.088 0.000 0.866 34 G HN 0.774 nan 8.290 nan 0.000 0.548 35 S N 2.991 118.757 115.700 0.109 0.000 2.523 35 S HA 0.574 5.044 4.470 0.000 0.000 0.275 35 S C -1.675 172.983 174.600 0.096 0.000 1.281 35 S CA -0.463 57.794 58.200 0.093 0.000 1.050 35 S CB 1.465 64.683 63.200 0.030 0.000 0.937 35 S HN 0.752 nan 8.310 nan 0.000 0.492 36 P HA 0.053 nan 4.420 nan 0.000 0.270 36 P C 0.477 177.731 177.300 -0.076 0.000 1.221 36 P CA -0.228 62.934 63.100 0.103 0.000 0.788 36 P CB 0.637 32.346 31.700 0.015 0.000 0.904 37 K N 0.504 120.775 120.400 -0.215 0.000 2.202 37 K HA 0.041 4.361 4.320 0.000 0.000 0.201 37 K C 0.644 177.093 176.600 -0.252 0.000 1.051 37 K CA 1.282 57.290 56.287 -0.464 0.000 0.977 37 K CB -0.064 31.721 32.500 -1.190 0.000 0.792 37 K HN 0.680 nan 8.250 nan 0.000 0.469 38 D N -2.609 117.732 120.400 -0.098 0.000 3.103 38 D HA 0.232 4.872 4.640 0.000 0.000 0.337 38 D C 0.662 176.995 176.300 0.056 0.000 1.356 38 D CA -0.108 53.907 54.000 0.025 0.000 0.951 38 D CB -0.114 40.759 40.800 0.121 0.000 1.438 38 D HN -0.148 nan 8.370 nan 0.000 0.562 39 A N -0.324 122.540 122.820 0.074 0.000 1.877 39 A HA -0.080 4.240 4.320 0.000 0.000 0.216 39 A C 1.990 179.628 177.584 0.090 0.000 1.186 39 A CA 2.690 54.765 52.037 0.063 0.000 0.620 39 A CB -1.500 17.537 19.000 0.061 0.000 0.822 39 A HN 0.580 nan 8.150 nan 0.000 0.443 40 T N -0.160 114.466 114.554 0.120 0.000 2.684 40 T HA -0.158 4.192 4.350 0.000 0.000 0.267 40 T C 1.747 176.573 174.700 0.210 0.000 1.036 40 T CA 1.621 63.809 62.100 0.147 0.000 1.148 40 T CB -0.431 68.356 68.868 -0.135 0.000 0.863 40 T HN 0.521 nan 8.240 nan 0.000 0.436 41 D N 0.715 121.252 120.400 0.228 0.000 2.149 41 D HA -0.061 4.579 4.640 0.000 0.000 0.198 41 D C 2.329 178.717 176.300 0.146 0.000 0.990 41 D CA 0.948 55.094 54.000 0.244 0.000 0.839 41 D CB -0.152 40.739 40.800 0.152 0.000 0.948 41 D HN 0.233 nan 8.370 nan 0.000 0.460 42 R N -0.676 119.865 120.500 0.069 0.000 2.152 42 R HA -0.065 4.275 4.340 0.000 0.000 0.232 42 R C 2.465 178.751 176.300 -0.022 0.000 1.117 42 R CA 0.880 56.974 56.100 -0.009 0.000 0.981 42 R CB -0.242 30.047 30.300 -0.018 0.000 0.870 42 R HN 0.289 nan 8.270 nan 0.000 0.451 43 c N -0.792 117.813 118.600 0.007 0.000 2.425 43 c HA -0.126 4.444 4.570 0.000 0.000 0.277 43 c C 2.722 176.763 174.090 -0.082 0.000 1.280 43 c CA 0.255 56.516 56.329 -0.112 0.000 1.744 43 c CB -0.754 41.597 42.510 -0.265 0.000 1.989 43 c HN 0.625 nan 8.230 nan 0.000 0.491 44 c N 0.026 118.675 118.600 0.082 0.000 2.432 44 c HA -0.026 4.544 4.570 0.000 0.000 0.280 44 c C 2.717 176.841 174.090 0.056 0.000 1.353 44 c CA 0.689 57.101 56.329 0.137 0.000 1.766 44 c CB -1.301 41.371 42.510 0.270 0.000 1.924 44 c HN 0.543 nan 8.230 nan 0.000 0.509 45 V N 1.052 120.945 119.914 -0.035 0.000 2.307 45 V HA -0.203 3.917 4.120 0.000 0.000 0.245 45 V C 2.519 178.551 176.094 -0.104 0.000 1.045 45 V CA 2.601 64.807 62.300 -0.157 0.000 1.024 45 V CB -1.178 30.459 31.823 -0.310 0.000 0.651 45 V HN 0.578 nan 8.190 nan 0.000 0.449 46 T N -1.197 113.304 114.554 -0.089 0.000 2.684 46 T HA -0.280 4.070 4.350 0.000 0.000 0.267 46 T C 1.849 176.504 174.700 -0.074 0.000 1.036 46 T CA 1.952 64.002 62.100 -0.083 0.000 1.148 46 T CB -0.511 68.303 68.868 -0.090 0.000 0.863 46 T HN 0.606 nan 8.240 nan 0.000 0.436 47 H N 0.898 119.837 119.070 -0.219 0.000 2.353 47 H HA -0.124 4.432 4.556 0.000 0.000 0.300 47 H C 1.923 177.033 175.328 -0.363 0.000 1.090 47 H CA 1.501 57.349 56.048 -0.333 0.000 1.327 47 H CB -0.009 29.516 29.762 -0.396 0.000 1.383 47 H HN 0.227 nan 8.280 nan 0.000 0.508 48 D N 0.086 120.346 120.400 -0.232 0.000 2.092 48 D HA -0.154 4.486 4.640 0.000 0.000 0.193 48 D C 2.483 178.702 176.300 -0.135 0.000 0.994 48 D CA 1.224 55.100 54.000 -0.206 0.000 0.828 48 D CB -0.755 40.011 40.800 -0.057 0.000 0.963 48 D HN 0.359 nan 8.370 nan 0.000 0.450 49 c N 0.019 118.560 118.600 -0.099 0.000 2.411 49 c HA -0.151 4.419 4.570 0.000 0.000 0.279 49 c C 3.045 177.101 174.090 -0.058 0.000 1.288 49 c CA 0.083 56.373 56.329 -0.064 0.000 1.764 49 c CB -1.014 41.457 42.510 -0.064 0.000 1.974 49 c HN 0.486 nan 8.230 nan 0.000 0.498 50 c N -0.612 117.932 118.600 -0.092 0.000 2.446 50 c HA -0.088 4.482 4.570 0.000 0.000 0.277 50 c C 2.606 176.719 174.090 0.039 0.000 1.275 50 c CA 0.856 57.151 56.329 -0.055 0.000 1.727 50 c CB -1.309 41.147 42.510 -0.090 0.000 2.010 50 c HN 0.654 nan 8.230 nan 0.000 0.486 51 Y N 1.081 121.224 120.300 -0.263 0.000 2.263 51 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 51 Y C 2.459 178.277 175.900 -0.137 0.000 1.130 51 Y CA 1.142 59.102 58.100 -0.233 0.000 1.179 51 Y CB -0.894 37.395 38.460 -0.285 0.000 0.998 51 Y HN 0.362 nan 8.280 nan 0.000 0.532 52 K N -0.116 120.317 120.400 0.055 0.000 2.032 52 K HA -0.197 4.123 4.320 0.000 0.000 0.209 52 K C 2.304 178.902 176.600 -0.002 0.000 1.048 52 K CA 1.409 57.707 56.287 0.018 0.000 0.927 52 K CB -0.079 32.424 32.500 0.006 0.000 0.712 52 K HN 0.191 nan 8.250 nan 0.000 0.441 53 R N 0.575 121.070 120.500 -0.009 0.000 2.088 53 R HA -0.150 4.191 4.340 0.000 0.000 0.232 53 R C 2.395 178.678 176.300 -0.029 0.000 1.136 53 R CA 1.645 57.733 56.100 -0.020 0.000 0.926 53 R CB -0.748 29.537 30.300 -0.024 0.000 0.837 53 R HN 0.195 nan 8.270 nan 0.000 0.429 54 L N 0.717 121.916 121.223 -0.041 0.000 2.089 54 L HA -0.269 4.072 4.340 0.000 0.000 0.213 54 L C 2.418 179.249 176.870 -0.064 0.000 1.079 54 L CA 1.603 56.403 54.840 -0.067 0.000 0.758 54 L CB -0.445 41.542 42.059 -0.119 0.000 0.891 54 L HN 0.356 nan 8.230 nan 0.000 0.433 55 E N -0.189 119.977 120.200 -0.057 0.000 2.072 55 E HA -0.236 4.114 4.350 0.000 0.000 0.191 55 E C 2.189 178.774 176.600 -0.025 0.000 0.985 55 E CA 1.128 57.503 56.400 -0.043 0.000 0.801 55 E CB 0.129 29.814 29.700 -0.026 0.000 0.750 55 E HN 0.309 nan 8.360 nan 0.000 0.452 56 K N 0.322 120.710 120.400 -0.020 0.000 2.020 56 K HA -0.149 4.171 4.320 0.000 0.000 0.212 56 K C 2.003 178.593 176.600 -0.016 0.000 1.050 56 K CA 1.466 57.744 56.287 -0.014 0.000 0.929 56 K CB -0.025 32.467 32.500 -0.013 0.000 0.714 56 K HN -0.055 nan 8.250 nan 0.000 0.443 57 R N -0.956 119.531 120.500 -0.022 0.000 2.341 57 R HA -0.041 4.300 4.340 0.000 0.000 0.213 57 R C 1.010 177.298 176.300 -0.020 0.000 1.082 57 R CA 0.813 56.901 56.100 -0.021 0.000 1.017 57 R CB 0.048 30.333 30.300 -0.026 0.000 0.860 57 R HN 0.514 nan 8.270 nan 0.000 0.473 58 G N -0.406 108.381 108.800 -0.021 0.000 2.144 58 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 58 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 58 G C 0.149 175.036 174.900 -0.022 0.000 0.988 58 G CA -0.261 44.829 45.100 -0.017 0.000 0.659 58 G HN 0.321 nan 8.290 nan 0.000 0.522 59 c N 1.066 119.644 118.600 -0.037 0.000 2.539 59 c HA 0.690 5.260 4.570 0.000 0.000 0.392 59 c C 1.613 175.665 174.090 -0.063 0.000 1.269 59 c CA 0.309 56.609 56.329 -0.048 0.000 2.250 59 c CB 0.555 43.023 42.510 -0.068 0.000 2.584 59 c HN 0.810 nan 8.230 nan 0.000 0.589 60 G N 1.347 110.117 108.800 -0.049 0.000 2.537 60 G HA2 0.497 4.457 3.960 0.000 0.000 0.273 60 G HA3 0.497 4.457 3.960 0.000 0.000 0.273 60 G C 0.624 175.433 174.900 -0.151 0.000 1.189 60 G CA 0.541 45.611 45.100 -0.049 0.000 0.881 60 G HN 0.863 nan 8.290 nan 0.000 0.535 61 T N -2.208 112.211 114.554 -0.225 0.000 3.425 61 T HA 0.159 4.510 4.350 0.000 0.000 0.225 61 T C 1.848 176.297 174.700 -0.418 0.000 0.992 61 T CA 0.109 61.914 62.100 -0.491 0.000 1.174 61 T CB -0.083 68.274 68.868 -0.851 0.000 1.240 61 T HN 0.329 nan 8.240 nan 0.000 0.350 62 K N 0.803 120.943 120.400 -0.434 0.000 2.063 62 K HA 0.065 4.385 4.320 0.000 0.000 0.208 62 K C 1.188 177.406 176.600 -0.638 0.000 1.048 62 K CA 1.602 57.547 56.287 -0.570 0.000 0.928 62 K CB -0.296 31.660 32.500 -0.906 0.000 0.713 62 K HN 0.397 nan 8.250 nan 0.000 0.442 63 F N 0.090 120.032 119.950 -0.012 0.000 2.653 63 F HA 0.206 4.733 4.527 0.000 0.000 0.304 63 F C 0.232 176.027 175.800 -0.008 0.000 1.092 63 F CA -0.681 57.319 58.000 -0.001 0.000 1.279 63 F CB 0.178 39.178 39.000 0.001 0.000 1.044 63 F HN -0.118 nan 8.300 nan 0.000 0.564 64 L N 1.589 122.857 121.223 0.076 0.000 2.264 64 L HA 0.466 4.806 4.340 0.000 0.000 0.289 64 L C 0.459 177.365 176.870 0.060 0.000 1.044 64 L CA -0.557 54.324 54.840 0.068 0.000 0.807 64 L CB 0.502 42.584 42.059 0.038 0.000 1.192 64 L HN 0.104 nan 8.230 nan 0.000 0.425 65 S N 4.127 119.854 115.700 0.044 0.000 2.610 65 S HA 0.711 5.181 4.470 0.000 0.000 0.273 65 S C -0.613 174.019 174.600 0.054 0.000 1.274 65 S CA -0.411 57.770 58.200 -0.031 0.000 1.023 65 S CB 1.141 64.328 63.200 -0.022 0.000 0.962 65 S HN 0.623 nan 8.310 nan 0.000 0.523 66 Y N -1.527 118.830 120.300 0.096 0.000 2.655 66 Y HA 0.787 5.337 4.550 0.000 0.000 0.336 66 Y C -1.175 174.821 175.900 0.159 0.000 1.154 66 Y CA -1.556 56.605 58.100 0.101 0.000 1.055 66 Y CB 0.763 39.275 38.460 0.087 0.000 1.295 66 Y HN 0.676 nan 8.280 nan 0.000 0.465 67 K N 1.472 122.124 120.400 0.419 0.000 2.221 67 K HA 0.779 5.099 4.320 0.000 0.000 0.243 67 K C -1.630 175.266 176.600 0.495 0.000 0.968 67 K CA -0.684 55.790 56.287 0.312 0.000 0.846 67 K CB 2.331 34.908 32.500 0.127 0.000 1.141 67 K HN 0.698 nan 8.250 nan 0.000 0.434 68 F N -2.071 117.992 119.950 0.189 0.000 2.693 68 F HA 0.591 5.118 4.527 0.000 0.000 0.309 68 F C -1.135 174.722 175.800 0.095 0.000 1.129 68 F CA -0.972 57.120 58.000 0.153 0.000 0.948 68 F CB 1.252 40.379 39.000 0.211 0.000 1.315 68 F HN 0.527 nan 8.300 nan 0.000 0.447 69 S N 1.354 117.134 115.700 0.133 0.000 2.600 69 S HA 0.803 5.273 4.470 0.000 0.000 0.300 69 S C -1.490 173.200 174.600 0.150 0.000 1.087 69 S CA -0.679 57.524 58.200 0.005 0.000 0.965 69 S CB 2.064 65.275 63.200 0.019 0.000 1.089 69 S HN 1.182 nan 8.310 nan 0.000 0.496 70 N N -0.436 118.311 118.700 0.078 0.000 2.331 70 N HA 0.344 5.084 4.740 0.000 0.000 0.280 70 N C -1.976 173.573 175.510 0.066 0.000 1.155 70 N CA -0.587 52.539 53.050 0.128 0.000 0.822 70 N CB 2.070 40.680 38.487 0.204 0.000 1.619 70 N HN 0.508 nan 8.380 nan 0.000 0.476 71 S N 0.920 116.658 115.700 0.064 0.000 2.542 71 S HA 0.587 5.057 4.470 0.000 0.000 0.245 71 S C 0.646 175.270 174.600 0.041 0.000 1.325 71 S CA 0.639 58.864 58.200 0.040 0.000 1.176 71 S CB -0.671 62.548 63.200 0.032 0.000 1.045 71 S HN 1.190 nan 8.310 nan 0.000 0.481 72 G N 3.707 112.531 108.800 0.040 0.000 2.543 72 G HA2 -0.265 3.695 3.960 0.000 0.000 0.286 72 G HA3 -0.265 3.695 3.960 0.000 0.000 0.286 72 G C 0.837 175.764 174.900 0.046 0.000 1.153 72 G CA 0.392 45.513 45.100 0.035 0.000 0.968 72 G HN 0.874 nan 8.290 nan 0.000 0.544 73 S N 1.803 117.524 115.700 0.035 0.000 2.577 73 S HA 0.247 4.717 4.470 0.000 0.000 0.219 73 S C 0.722 175.343 174.600 0.036 0.000 0.962 73 S CA 0.020 58.241 58.200 0.034 0.000 0.921 73 S CB 0.006 63.216 63.200 0.018 0.000 0.789 73 S HN 0.497 nan 8.310 nan 0.000 0.497 74 R N 1.377 121.904 120.500 0.044 0.000 2.221 74 R HA 0.438 4.778 4.340 0.000 0.000 0.327 74 R C -0.742 175.605 176.300 0.077 0.000 1.033 74 R CA -0.215 55.911 56.100 0.043 0.000 0.887 74 R CB 0.287 30.607 30.300 0.034 0.000 1.057 74 R HN 0.162 nan 8.270 nan 0.000 0.455 75 I N 1.120 121.734 120.570 0.073 0.000 2.437 75 I HA 0.268 4.438 4.170 0.000 0.000 0.298 75 I C 0.273 176.451 176.117 0.103 0.000 0.984 75 I CA 0.062 61.438 61.300 0.128 0.000 1.214 75 I CB 2.018 40.045 38.000 0.046 0.000 1.365 75 I HN 0.373 nan 8.210 nan 0.000 0.469 76 T N 4.277 118.931 114.554 0.168 0.000 2.949 76 T HA 0.276 4.626 4.350 0.000 0.000 0.300 76 T C -0.768 174.027 174.700 0.158 0.000 0.988 76 T CA -0.371 61.798 62.100 0.114 0.000 0.993 76 T CB 0.642 69.563 68.868 0.088 0.000 0.984 76 T HN 0.483 nan 8.240 nan 0.000 0.442 77 c N 3.586 122.240 118.600 0.090 0.000 2.632 77 c HA 0.680 5.250 4.570 0.000 0.000 0.415 77 c C 1.546 175.691 174.090 0.091 0.000 1.332 77 c CA -0.597 55.787 56.329 0.092 0.000 1.874 77 c CB -0.954 41.538 42.510 -0.030 0.000 2.596 77 c HN 1.024 nan 8.230 nan 0.000 0.590 78 A N 3.253 126.150 122.820 0.128 0.000 2.327 78 A HA 0.449 4.769 4.320 0.000 0.000 0.255 78 A C 0.179 177.799 177.584 0.060 0.000 1.099 78 A CA -0.317 51.773 52.037 0.089 0.000 0.801 78 A CB 0.223 19.283 19.000 0.099 0.000 1.062 78 A HN 0.881 nan 8.150 nan 0.000 0.496 79 K N 0.467 120.894 120.400 0.044 0.000 2.379 79 K HA 0.324 4.645 4.320 0.000 0.000 0.284 79 K C 0.059 176.682 176.600 0.037 0.000 1.044 79 K CA 0.386 56.691 56.287 0.031 0.000 0.974 79 K CB 0.060 32.574 32.500 0.023 0.000 0.962 79 K HN 0.811 nan 8.250 nan 0.000 0.474 80 Q N 1.747 121.566 119.800 0.032 0.000 2.841 80 Q HA 0.205 4.545 4.340 0.000 0.000 0.309 80 Q C -1.393 174.622 176.000 0.025 0.000 0.868 80 Q CA -1.195 54.630 55.803 0.038 0.000 0.760 80 Q CB 0.148 28.925 28.738 0.066 0.000 1.454 80 Q HN 0.512 nan 8.270 nan 0.000 0.449 81 D N 1.153 121.570 120.400 0.028 0.000 2.515 81 D HA -0.093 4.547 4.640 0.000 0.000 0.230 81 D C 0.866 177.170 176.300 0.006 0.000 1.181 81 D CA 0.999 55.009 54.000 0.017 0.000 0.875 81 D CB 0.429 41.242 40.800 0.021 0.000 1.213 81 D HN 0.605 nan 8.370 nan 0.000 0.478 82 S N 0.270 115.968 115.700 -0.002 0.000 2.353 82 S HA -0.226 4.244 4.470 0.000 0.000 0.222 82 S C 1.956 176.543 174.600 -0.022 0.000 1.035 82 S CA 1.356 59.548 58.200 -0.013 0.000 1.025 82 S CB -0.345 62.846 63.200 -0.014 0.000 0.902 82 S HN 0.677 nan 8.310 nan 0.000 0.440 83 c N 1.598 120.188 118.600 -0.017 0.000 2.413 83 c HA -0.038 4.532 4.570 0.000 0.000 0.278 83 c C 2.869 176.943 174.090 -0.026 0.000 1.224 83 c CA 1.112 57.425 56.329 -0.027 0.000 1.732 83 c CB -1.535 40.965 42.510 -0.018 0.000 2.050 83 c HN 0.636 nan 8.230 nan 0.000 0.463 84 R N 0.377 120.883 120.500 0.010 0.000 2.119 84 R HA -0.189 4.151 4.340 0.000 0.000 0.246 84 R C 2.495 178.781 176.300 -0.024 0.000 1.146 84 R CA 1.926 58.059 56.100 0.054 0.000 0.962 84 R CB -0.699 29.661 30.300 0.099 0.000 0.863 84 R HN 0.587 nan 8.270 nan 0.000 0.442 85 S N 0.380 116.058 115.700 -0.037 0.000 2.355 85 S HA -0.174 4.296 4.470 0.000 0.000 0.222 85 S C 1.926 176.449 174.600 -0.129 0.000 1.031 85 S CA 1.197 59.351 58.200 -0.077 0.000 0.993 85 S CB 0.042 63.218 63.200 -0.039 0.000 0.859 85 S HN 0.321 nan 8.310 nan 0.000 0.453 86 Q N -0.071 119.669 119.800 -0.101 0.000 2.084 86 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 86 Q C 2.213 178.126 176.000 -0.146 0.000 0.978 86 Q CA 1.514 57.254 55.803 -0.105 0.000 0.844 86 Q CB -0.339 28.353 28.738 -0.077 0.000 0.898 86 Q HN 0.493 nan 8.270 nan 0.000 0.426 87 L N 0.559 121.682 121.223 -0.166 0.000 1.990 87 L HA -0.231 4.109 4.340 0.000 0.000 0.213 87 L C 2.368 179.032 176.870 -0.343 0.000 1.072 87 L CA 1.921 56.643 54.840 -0.198 0.000 0.755 87 L CB -1.151 40.827 42.059 -0.135 0.000 0.889 87 L HN 0.386 nan 8.230 nan 0.000 0.432 88 c N 0.016 118.228 118.600 -0.646 0.000 2.413 88 c HA -0.149 4.421 4.570 0.000 0.000 0.276 88 c C 2.716 176.540 174.090 -0.443 0.000 1.248 88 c CA 1.144 56.888 56.329 -0.975 0.000 1.742 88 c CB -0.981 40.951 42.510 -0.964 0.000 2.017 88 c HN 0.637 nan 8.230 nan 0.000 0.481 89 E N -0.308 119.728 120.200 -0.273 0.000 2.150 89 E HA -0.151 4.199 4.350 0.000 0.000 0.193 89 E C 2.302 178.821 176.600 -0.135 0.000 0.985 89 E CA 1.355 57.653 56.400 -0.170 0.000 0.814 89 E CB -0.692 28.936 29.700 -0.121 0.000 0.752 89 E HN 0.760 nan 8.360 nan 0.000 0.466 90 c N 1.382 119.917 118.600 -0.109 0.000 2.436 90 c HA -0.148 4.422 4.570 0.000 0.000 0.277 90 c C 2.340 176.420 174.090 -0.016 0.000 1.241 90 c CA 0.882 57.196 56.329 -0.025 0.000 1.721 90 c CB -0.781 41.755 42.510 0.044 0.000 2.043 90 c HN 0.415 nan 8.230 nan 0.000 0.472 91 D N 0.393 120.759 120.400 -0.056 0.000 2.104 91 D HA -0.155 4.485 4.640 0.000 0.000 0.194 91 D C 2.144 178.359 176.300 -0.141 0.000 0.994 91 D CA 1.170 55.073 54.000 -0.162 0.000 0.830 91 D CB -0.521 40.235 40.800 -0.073 0.000 0.959 91 D HN 0.519 nan 8.370 nan 0.000 0.452 92 K N 0.542 120.846 120.400 -0.160 0.000 2.044 92 K HA -0.186 4.134 4.320 0.000 0.000 0.210 92 K C 2.009 178.515 176.600 -0.157 0.000 1.049 92 K CA 1.531 57.725 56.287 -0.154 0.000 0.927 92 K CB -0.133 32.277 32.500 -0.150 0.000 0.713 92 K HN 0.061 nan 8.250 nan 0.000 0.443 93 A N 0.835 123.560 122.820 -0.158 0.000 1.908 93 A HA -0.133 4.187 4.320 0.000 0.000 0.218 93 A C 2.289 179.713 177.584 -0.266 0.000 1.181 93 A CA 2.030 53.964 52.037 -0.170 0.000 0.627 93 A CB -0.720 18.200 19.000 -0.133 0.000 0.818 93 A HN 0.522 nan 8.150 nan 0.000 0.445 94 A N -0.455 122.147 122.820 -0.362 0.000 1.929 94 A HA 0.289 4.609 4.320 0.000 0.000 0.216 94 A C 2.464 179.581 177.584 -0.779 0.000 1.176 94 A CA 1.714 53.360 52.037 -0.651 0.000 0.628 94 A CB -0.868 17.600 19.000 -0.887 0.000 0.816 94 A HN 0.993 nan 8.150 nan 0.000 0.444 95 A N -0.062 122.528 122.820 -0.383 0.000 1.930 95 A HA -0.069 4.251 4.320 0.000 0.000 0.217 95 A C 2.407 179.861 177.584 -0.217 0.000 1.175 95 A CA 2.383 54.267 52.037 -0.255 0.000 0.627 95 A CB -1.261 17.671 19.000 -0.113 0.000 0.815 95 A HN 0.654 nan 8.150 nan 0.000 0.443 96 T N -2.864 111.568 114.554 -0.202 0.000 2.812 96 T HA -0.203 4.147 4.350 0.000 0.000 0.264 96 T C 1.984 176.591 174.700 -0.154 0.000 1.042 96 T CA 1.249 63.267 62.100 -0.136 0.000 1.140 96 T CB -1.330 67.472 68.868 -0.110 0.000 0.870 96 T HN 0.444 nan 8.240 nan 0.000 0.445 97 c N 0.682 119.129 118.600 -0.254 0.000 2.401 97 c HA -0.080 4.490 4.570 0.000 0.000 0.276 97 c C 2.386 176.379 174.090 -0.161 0.000 1.233 97 c CA 0.539 56.722 56.329 -0.242 0.000 1.753 97 c CB -1.995 40.304 42.510 -0.351 0.000 2.029 97 c HN 0.497 nan 8.230 nan 0.000 0.478 98 F N 1.830 121.676 119.950 -0.173 0.000 2.095 98 F HA -0.031 4.496 4.527 0.000 0.000 0.298 98 F C 2.640 178.403 175.800 -0.061 0.000 1.104 98 F CA 1.369 59.261 58.000 -0.180 0.000 1.232 98 F CB -1.631 37.080 39.000 -0.481 0.000 0.987 98 F HN 0.293 nan 8.300 nan 0.000 0.475 99 A N 0.058 122.943 122.820 0.109 0.000 1.917 99 A HA -0.244 4.076 4.320 0.000 0.000 0.219 99 A C 2.351 179.964 177.584 0.048 0.000 1.182 99 A CA 1.948 54.023 52.037 0.063 0.000 0.633 99 A CB -0.812 18.197 19.000 0.014 0.000 0.819 99 A HN 0.342 nan 8.150 nan 0.000 0.448 100 R N -0.559 119.956 120.500 0.026 0.000 2.189 100 R HA -0.008 4.332 4.340 0.000 0.000 0.223 100 R C 0.634 176.961 176.300 0.044 0.000 1.092 100 R CA 1.114 57.226 56.100 0.019 0.000 0.989 100 R CB -0.083 30.214 30.300 -0.006 0.000 0.876 100 R HN 0.515 nan 8.270 nan 0.000 0.457 101 N N 0.097 118.844 118.700 0.079 0.000 2.203 101 N HA 0.019 4.759 4.740 0.000 0.000 0.207 101 N C 0.676 176.266 175.510 0.135 0.000 1.130 101 N CA 0.027 53.138 53.050 0.102 0.000 0.861 101 N CB 0.560 39.116 38.487 0.115 0.000 1.005 101 N HN 0.110 nan 8.380 nan 0.000 0.507 102 K N 0.898 121.370 120.400 0.120 0.000 2.160 102 K HA -0.133 4.187 4.320 0.000 0.000 0.206 102 K C 1.703 178.362 176.600 0.098 0.000 1.047 102 K CA 1.676 58.023 56.287 0.100 0.000 0.930 102 K CB -0.054 32.467 32.500 0.035 0.000 0.720 102 K HN 0.333 nan 8.250 nan 0.000 0.450 103 T N -1.974 112.628 114.554 0.079 0.000 2.915 103 T HA -0.099 4.251 4.350 0.000 0.000 0.269 103 T C 1.788 176.545 174.700 0.094 0.000 1.071 103 T CA 1.658 63.800 62.100 0.069 0.000 1.132 103 T CB -0.406 68.491 68.868 0.048 0.000 0.878 103 T HN 0.268 nan 8.240 nan 0.000 0.479 104 T N -2.354 112.271 114.554 0.117 0.000 3.069 104 T HA 0.222 4.572 4.350 0.000 0.000 0.252 104 T C 0.364 175.168 174.700 0.173 0.000 1.053 104 T CA -0.812 61.363 62.100 0.125 0.000 0.964 104 T CB -0.908 68.025 68.868 0.107 0.000 1.005 104 T HN 0.455 nan 8.240 nan 0.000 0.532 105 Y N 3.101 123.431 120.300 0.051 0.000 2.804 105 Y HA 0.106 4.656 4.550 0.000 0.000 0.338 105 Y C 0.316 176.286 175.900 0.117 0.000 1.252 105 Y CA -0.204 57.921 58.100 0.041 0.000 1.576 105 Y CB -0.117 38.303 38.460 -0.068 0.000 1.223 105 Y HN 0.255 nan 8.280 nan 0.000 0.536 106 N N 5.896 124.590 118.700 -0.011 0.000 2.469 106 N HA 0.119 4.859 4.740 0.000 0.000 0.253 106 N C 0.591 175.991 175.510 -0.183 0.000 0.970 106 N CA -0.552 52.467 53.050 -0.052 0.000 0.940 106 N CB 0.721 39.137 38.487 -0.118 0.000 1.128 106 N HN 0.720 nan 8.380 nan 0.000 0.503 107 K N 1.821 122.187 120.400 -0.057 0.000 2.360 107 K HA -0.154 4.166 4.320 0.000 0.000 0.201 107 K C 1.338 177.861 176.600 -0.128 0.000 1.046 107 K CA 1.112 57.382 56.287 -0.028 0.000 0.940 107 K CB 0.145 32.683 32.500 0.063 0.000 0.748 107 K HN 0.580 nan 8.250 nan 0.000 0.465 108 K N -1.293 118.954 120.400 -0.254 0.000 2.486 108 K HA -0.099 4.221 4.320 0.000 0.000 0.194 108 K C 0.755 177.203 176.600 -0.255 0.000 1.033 108 K CA 1.097 57.226 56.287 -0.264 0.000 1.004 108 K CB 0.095 32.375 32.500 -0.368 0.000 0.798 108 K HN 0.220 nan 8.250 nan 0.000 0.495 109 Y N 0.446 120.560 120.300 -0.310 0.000 2.481 109 Y HA 0.144 4.694 4.550 0.000 0.000 0.247 109 Y C 2.264 177.713 175.900 -0.752 0.000 1.151 109 Y CA -0.698 57.049 58.100 -0.588 0.000 1.238 109 Y CB 0.516 38.342 38.460 -1.057 0.000 1.179 109 Y HN 0.139 nan 8.280 nan 0.000 0.524 110 Q N 0.500 120.075 119.800 -0.376 0.000 2.061 110 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 110 Q C -0.178 175.582 176.000 -0.400 0.000 0.984 110 Q CA 1.763 57.339 55.803 -0.378 0.000 0.846 110 Q CB 0.007 28.487 28.738 -0.429 0.000 0.902 110 Q HN 0.511 nan 8.270 nan 0.000 0.421 111 Y N -0.525 119.827 120.300 0.087 0.000 2.631 111 Y HA 0.232 4.782 4.550 0.000 0.000 0.361 111 Y C -1.265 174.693 175.900 0.097 0.000 0.941 111 Y CA -0.953 57.200 58.100 0.089 0.000 1.327 111 Y CB -0.054 38.408 38.460 0.004 0.000 1.299 111 Y HN 0.101 nan 8.280 nan 0.000 0.578 112 Y N 0.637 120.989 120.300 0.087 0.000 2.436 112 Y HA 0.259 4.809 4.550 0.000 0.000 0.336 112 Y C 0.906 176.846 175.900 0.068 0.000 1.049 112 Y CA 0.098 58.243 58.100 0.074 0.000 1.294 112 Y CB 0.656 39.126 38.460 0.017 0.000 1.179 112 Y HN 0.140 nan 8.280 nan 0.000 0.520 113 S N 4.254 119.868 115.700 -0.144 0.000 2.549 113 S HA 0.003 4.473 4.470 0.000 0.000 0.279 113 S C 0.996 175.495 174.600 -0.169 0.000 1.321 113 S CA -0.584 57.501 58.200 -0.192 0.000 1.054 113 S CB 0.329 63.286 63.200 -0.404 0.000 0.899 113 S HN 0.797 nan 8.310 nan 0.000 0.497 114 N N 2.675 121.339 118.700 -0.060 0.000 2.459 114 N HA -0.063 4.677 4.740 0.000 0.000 0.181 114 N C 1.681 177.140 175.510 -0.085 0.000 1.046 114 N CA 0.519 53.563 53.050 -0.011 0.000 0.904 114 N CB -0.020 38.475 38.487 0.014 0.000 0.964 114 N HN 0.669 nan 8.380 nan 0.000 0.444 115 K N 0.172 120.432 120.400 -0.232 0.000 2.515 115 K HA -0.096 4.224 4.320 0.000 0.000 0.196 115 K C 0.066 176.567 176.600 -0.166 0.000 1.038 115 K CA 1.176 57.331 56.287 -0.220 0.000 0.967 115 K CB -0.319 32.018 32.500 -0.270 0.000 0.780 115 K HN 0.455 nan 8.250 nan 0.000 0.483 116 H N -0.372 118.665 119.070 -0.055 0.000 2.520 116 H HA 0.217 4.773 4.556 0.000 0.000 0.284 116 H C -0.300 175.105 175.328 0.128 0.000 1.037 116 H CA -1.015 55.008 56.048 -0.040 0.000 1.168 116 H CB 0.388 29.992 29.762 -0.263 0.000 1.497 116 H HN 0.114 nan 8.280 nan 0.000 0.547 117 c N 2.546 121.272 118.600 0.209 0.000 2.325 117 c HA 0.437 5.007 4.570 0.000 0.000 0.347 117 c C 0.585 174.734 174.090 0.097 0.000 1.263 117 c CA -0.623 55.809 56.329 0.171 0.000 1.806 117 c CB -0.028 42.528 42.510 0.078 0.000 2.405 117 c HN 0.560 nan 8.230 nan 0.000 0.537 118 R N 1.611 122.164 120.500 0.089 0.000 2.987 118 R HA 0.830 5.170 4.340 0.000 0.000 0.248 118 R C 0.145 176.476 176.300 0.052 0.000 1.264 118 R CA -0.121 56.017 56.100 0.064 0.000 1.026 118 R CB 1.210 31.549 30.300 0.064 0.000 1.286 118 R HN 1.018 nan 8.270 nan 0.000 0.483 119 G N 0.402 109.228 108.800 0.044 0.000 2.631 119 G HA2 -0.228 3.732 3.960 0.000 0.000 0.504 119 G HA3 -0.228 3.732 3.960 0.000 0.000 0.504 119 G C -0.805 174.120 174.900 0.042 0.000 1.306 119 G CA -0.370 44.753 45.100 0.039 0.000 0.897 119 G HN 0.706 nan 8.290 nan 0.000 0.520 120 S N -0.751 114.971 115.700 0.037 0.000 2.545 120 S HA 0.624 5.095 4.470 0.000 0.000 0.275 120 S C 0.317 174.948 174.600 0.052 0.000 1.299 120 S CA 0.322 58.544 58.200 0.036 0.000 1.048 120 S CB 1.568 64.782 63.200 0.024 0.000 0.938 120 S HN 1.170 nan 8.310 nan 0.000 0.496 121 T N 5.592 120.182 114.554 0.060 0.000 2.761 121 T HA 0.356 4.706 4.350 0.000 0.000 0.296 121 T C -1.921 172.803 174.700 0.040 0.000 0.934 121 T CA -0.783 61.368 62.100 0.087 0.000 1.091 121 T CB 0.079 69.004 68.868 0.096 0.000 0.896 121 T HN 0.593 nan 8.240 nan 0.000 0.515 122 P HA 0.250 nan 4.420 nan 0.000 0.272 122 P C -0.270 177.011 177.300 -0.032 0.000 1.223 122 P CA -0.590 62.489 63.100 -0.036 0.000 0.784 122 P CB 0.832 32.476 31.700 -0.093 0.000 0.923 123 R N 0.735 121.218 120.500 -0.028 0.000 2.797 123 R HA 0.702 5.043 4.340 0.000 0.000 0.251 123 R C -0.279 176.001 176.300 -0.034 0.000 1.107 123 R CA -0.754 55.333 56.100 -0.022 0.000 1.084 123 R CB -0.156 30.137 30.300 -0.012 0.000 1.205 123 R HN 0.330 nan 8.270 nan 0.000 0.515 124 c N 0.000 118.583 118.600 -0.029 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.309 56.329 -0.034 0.000 1.963 124 c CB 0.000 42.491 42.510 -0.031 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568