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 1dcy_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 0.000 175.575 175.510 0.108 0.000 1.280 1 N CA 0.000 53.054 53.050 0.007 0.000 0.885 1 N CB 0.000 38.491 38.487 0.007 0.000 1.341 2 L N 0.219 121.518 121.223 0.126 0.000 2.127 2 L HA -0.016 4.324 4.340 0.000 0.000 0.211 2 L C 2.032 179.046 176.870 0.238 0.000 1.089 2 L CA 1.167 56.154 54.840 0.245 0.000 0.757 2 L CB -1.213 40.941 42.059 0.159 0.000 0.899 2 L HN 0.663 nan 8.230 nan 0.000 0.434 3 V N -0.268 119.732 119.914 0.142 0.000 2.358 3 V HA -0.279 3.841 4.120 0.000 0.000 0.246 3 V C 2.131 178.334 176.094 0.182 0.000 1.047 3 V CA 1.824 64.201 62.300 0.129 0.000 1.035 3 V CB -0.790 31.073 31.823 0.067 0.000 0.658 3 V HN 0.504 nan 8.190 nan 0.000 0.452 4 N N -0.134 118.637 118.700 0.117 0.000 2.084 4 N HA -0.204 4.536 4.740 0.000 0.000 0.190 4 N C 1.819 177.503 175.510 0.291 0.000 1.030 4 N CA 1.499 54.636 53.050 0.145 0.000 0.849 4 N CB -0.319 37.965 38.487 -0.337 0.000 1.012 4 N HN 0.396 nan 8.380 nan 0.000 0.423 5 F N 2.146 122.168 119.950 0.121 0.000 2.095 5 F HA -0.237 4.290 4.527 0.000 0.000 0.298 5 F C 2.432 178.285 175.800 0.088 0.000 1.104 5 F CA 1.508 59.579 58.000 0.118 0.000 1.232 5 F CB -0.943 38.151 39.000 0.157 0.000 0.987 5 F HN 0.229 nan 8.300 nan 0.000 0.475 6 H N 1.025 120.110 119.070 0.024 0.000 2.289 6 H HA -0.162 4.394 4.556 0.000 0.000 0.296 6 H C 2.393 177.709 175.328 -0.020 0.000 1.091 6 H CA 2.349 58.347 56.048 -0.082 0.000 1.274 6 H CB -0.078 29.681 29.762 -0.005 0.000 1.364 6 H HN 0.259 nan 8.280 nan 0.000 0.490 7 R N -0.327 120.286 120.500 0.188 0.000 2.120 7 R HA -0.126 4.214 4.340 0.000 0.000 0.234 7 R C 2.669 179.058 176.300 0.147 0.000 1.123 7 R CA 1.262 57.478 56.100 0.193 0.000 0.975 7 R CB -0.237 30.246 30.300 0.305 0.000 0.866 7 R HN 0.381 nan 8.270 nan 0.000 0.446 8 M N 0.531 120.195 119.600 0.106 0.000 2.132 8 M HA -0.128 4.352 4.480 0.000 0.000 0.263 8 M C 2.144 178.408 176.300 -0.060 0.000 1.065 8 M CA 1.669 56.962 55.300 -0.011 0.000 1.122 8 M CB -0.007 32.524 32.600 -0.114 0.000 1.365 8 M HN 0.101 nan 8.290 nan 0.000 0.411 9 I N -0.208 120.262 120.570 -0.167 0.000 2.315 9 I HA -0.299 3.871 4.170 0.000 0.000 0.248 9 I C 2.305 178.331 176.117 -0.153 0.000 1.117 9 I CA 1.098 62.270 61.300 -0.214 0.000 1.404 9 I CB -0.360 37.396 38.000 -0.407 0.000 1.071 9 I HN 0.234 nan 8.210 nan 0.000 0.419 10 K N 0.916 121.215 120.400 -0.169 0.000 2.097 10 K HA -0.169 4.151 4.320 0.000 0.000 0.206 10 K C 1.965 178.544 176.600 -0.035 0.000 1.049 10 K CA 1.306 57.528 56.287 -0.108 0.000 0.933 10 K CB -0.068 32.376 32.500 -0.093 0.000 0.717 10 K HN 0.037 nan 8.250 nan 0.000 0.442 11 L N 0.681 121.903 121.223 -0.002 0.000 2.027 11 L HA -0.096 4.245 4.340 0.000 0.000 0.206 11 L C 2.433 179.310 176.870 0.012 0.000 1.074 11 L CA 2.340 57.199 54.840 0.032 0.000 0.745 11 L CB -1.212 40.902 42.059 0.091 0.000 0.898 11 L HN 0.551 nan 8.230 nan 0.000 0.433 12 T N -5.165 109.385 114.554 -0.007 0.000 2.894 12 T HA -0.094 4.256 4.350 0.000 0.000 0.258 12 T C 1.670 176.365 174.700 -0.009 0.000 1.043 12 T CA 1.326 63.420 62.100 -0.010 0.000 1.141 12 T CB -0.582 68.271 68.868 -0.025 0.000 0.873 12 T HN 0.387 nan 8.240 nan 0.000 0.449 13 T N -2.335 112.210 114.554 -0.015 0.000 3.015 13 T HA 0.462 4.812 4.350 0.000 0.000 0.250 13 T C 1.951 176.635 174.700 -0.027 0.000 1.057 13 T CA 0.828 62.926 62.100 -0.003 0.000 1.066 13 T CB -0.327 68.567 68.868 0.045 0.000 0.959 13 T HN 1.039 nan 8.240 nan 0.000 0.488 14 G N 2.076 110.857 108.800 -0.032 0.000 2.159 14 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 14 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 14 G C -0.111 174.757 174.900 -0.053 0.000 0.977 14 G CA 0.456 45.534 45.100 -0.037 0.000 0.652 14 G HN 0.954 nan 8.290 nan 0.000 0.531 15 K N -0.573 119.787 120.400 -0.067 0.000 2.395 15 K HA 0.777 5.097 4.320 0.000 0.000 0.245 15 K C -0.680 175.864 176.600 -0.094 0.000 1.017 15 K CA -1.231 55.004 56.287 -0.087 0.000 0.852 15 K CB 1.671 34.077 32.500 -0.157 0.000 1.311 15 K HN -0.043 nan 8.250 nan 0.000 0.452 16 E N 0.356 120.515 120.200 -0.068 0.000 2.376 16 E HA 0.087 4.437 4.350 0.000 0.000 0.266 16 E C 0.494 177.060 176.600 -0.057 0.000 1.009 16 E CA 0.361 56.741 56.400 -0.033 0.000 0.902 16 E CB 1.237 30.981 29.700 0.073 0.000 0.972 16 E HN 0.704 nan 8.360 nan 0.000 0.439 17 A N 4.115 126.846 122.820 -0.149 0.000 1.854 17 A HA -0.084 4.236 4.320 0.000 0.000 0.214 17 A C 2.082 179.686 177.584 0.033 0.000 1.192 17 A CA 1.558 53.548 52.037 -0.078 0.000 0.611 17 A CB -0.832 17.998 19.000 -0.284 0.000 0.832 17 A HN 0.695 nan 8.150 nan 0.000 0.442 18 A N -0.229 122.669 122.820 0.130 0.000 1.873 18 A HA -0.150 4.170 4.320 0.000 0.000 0.218 18 A C 2.223 179.877 177.584 0.116 0.000 1.193 18 A CA 1.818 53.908 52.037 0.087 0.000 0.629 18 A CB -0.666 18.419 19.000 0.141 0.000 0.826 18 A HN 0.474 nan 8.150 nan 0.000 0.447 19 L N -1.418 119.904 121.223 0.165 0.000 2.127 19 L HA -0.051 4.289 4.340 0.000 0.000 0.203 19 L C 2.794 179.694 176.870 0.050 0.000 1.080 19 L CA 1.278 56.261 54.840 0.238 0.000 0.768 19 L CB -0.305 41.891 42.059 0.228 0.000 0.924 19 L HN 0.329 nan 8.230 nan 0.000 0.444 20 S N -1.503 114.135 115.700 -0.103 0.000 2.414 20 S HA -0.063 4.407 4.470 0.000 0.000 0.227 20 S C 1.326 175.591 174.600 -0.559 0.000 1.022 20 S CA 1.029 59.009 58.200 -0.366 0.000 0.958 20 S CB 0.053 62.893 63.200 -0.600 0.000 0.797 20 S HN 0.386 nan 8.310 nan 0.000 0.493 21 Y N -0.610 119.605 120.300 -0.142 0.000 2.448 21 Y HA 0.315 4.865 4.550 0.000 0.000 0.257 21 Y C 2.265 178.069 175.900 -0.161 0.000 1.089 21 Y CA -0.196 57.770 58.100 -0.223 0.000 1.245 21 Y CB -0.336 37.778 38.460 -0.576 0.000 1.282 21 Y HN 0.243 nan 8.280 nan 0.000 0.529 22 G N 0.201 108.939 108.800 -0.103 0.000 2.462 22 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 22 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 22 G C 0.796 175.311 174.900 -0.642 0.000 1.121 22 G CA 1.151 45.988 45.100 -0.438 0.000 0.758 22 G HN 0.405 nan 8.290 nan 0.000 0.559 23 F N -2.030 118.004 119.950 0.141 0.000 2.775 23 F HA 0.381 4.908 4.527 0.000 0.000 0.313 23 F C 0.123 175.990 175.800 0.112 0.000 1.121 23 F CA -1.566 56.520 58.000 0.143 0.000 1.206 23 F CB 0.093 39.213 39.000 0.201 0.000 1.052 23 F HN -0.042 nan 8.300 nan 0.000 0.524 24 Y N 2.198 122.555 120.300 0.094 0.000 2.620 24 Y HA 0.388 4.938 4.550 0.000 0.000 0.330 24 Y C 1.288 177.213 175.900 0.042 0.000 1.186 24 Y CA 1.011 59.128 58.100 0.028 0.000 1.467 24 Y CB 0.006 38.446 38.460 -0.035 0.000 1.262 24 Y HN 0.404 nan 8.280 nan 0.000 0.550 25 G N 3.250 111.786 108.800 -0.440 0.000 2.611 25 G HA2 -0.361 3.599 3.960 0.000 0.000 0.301 25 G HA3 -0.361 3.599 3.960 0.000 0.000 0.301 25 G C 0.721 175.539 174.900 -0.136 0.000 1.233 25 G CA 0.310 45.167 45.100 -0.404 0.000 0.993 25 G HN 0.844 nan 8.290 nan 0.000 0.553 26 c N -0.483 118.050 118.600 -0.111 0.000 3.392 26 c HA 0.493 5.063 4.570 0.000 0.000 0.301 26 c C 1.451 175.336 174.090 -0.341 0.000 1.354 26 c CA 0.623 56.862 56.329 -0.151 0.000 1.732 26 c CB -0.732 41.660 42.510 -0.197 0.000 2.269 26 c HN 0.640 nan 8.230 nan 0.000 0.673 27 H N -1.984 117.125 119.070 0.066 0.000 3.440 27 H HA 0.181 4.737 4.556 0.000 0.000 0.259 27 H C 0.497 175.894 175.328 0.115 0.000 1.120 27 H CA 0.063 56.160 56.048 0.082 0.000 1.191 27 H CB 0.286 30.085 29.762 0.061 0.000 1.537 27 H HN 0.299 nan 8.280 nan 0.000 0.547 28 c N 2.350 121.094 118.600 0.239 0.000 2.637 28 c HA 0.504 5.074 4.570 0.000 0.000 0.418 28 c C 1.417 175.583 174.090 0.126 0.000 1.319 28 c CA 0.779 57.239 56.329 0.217 0.000 1.949 28 c CB -0.179 42.486 42.510 0.260 0.000 2.639 28 c HN 0.855 nan 8.230 nan 0.000 0.594 29 G N 2.553 111.413 108.800 0.101 0.000 2.631 29 G HA2 -0.034 3.926 3.960 0.000 0.000 0.504 29 G HA3 -0.034 3.926 3.960 0.000 0.000 0.504 29 G C -0.759 174.184 174.900 0.072 0.000 1.306 29 G CA -0.606 44.510 45.100 0.026 0.000 0.897 29 G HN 0.864 nan 8.290 nan 0.000 0.520 30 V N 2.051 122.002 119.914 0.062 0.000 2.540 30 V HA 0.454 4.574 4.120 0.000 0.000 0.297 30 V C 1.624 177.766 176.094 0.081 0.000 1.024 30 V CA 2.206 64.554 62.300 0.081 0.000 1.105 30 V CB 0.052 31.925 31.823 0.084 0.000 0.938 30 V HN 2.791 nan 8.190 nan 0.000 0.482 31 G N 3.453 112.300 108.800 0.079 0.000 2.548 31 G HA2 0.461 4.421 3.960 0.000 0.000 0.208 31 G HA3 0.461 4.421 3.960 0.000 0.000 0.208 31 G C -0.021 174.911 174.900 0.053 0.000 1.308 31 G CA -0.487 44.652 45.100 0.064 0.000 0.924 31 G HN 2.266 nan 8.290 nan 0.000 0.540 32 G N -1.064 107.728 108.800 -0.014 0.000 2.249 32 G HA2 0.738 4.698 3.960 0.000 0.000 0.252 32 G HA3 0.738 4.698 3.960 0.000 0.000 0.252 32 G C -0.849 173.920 174.900 -0.218 0.000 1.697 32 G CA 0.473 45.454 45.100 -0.199 0.000 0.916 32 G HN 2.216 nan 8.290 nan 0.000 0.725 33 R N 1.184 121.432 120.500 -0.419 0.000 2.680 33 R HA 0.860 5.200 4.340 0.000 0.000 0.269 33 R C 0.549 176.788 176.300 -0.102 0.000 1.026 33 R CA 0.002 56.024 56.100 -0.129 0.000 0.889 33 R CB 1.541 31.813 30.300 -0.047 0.000 1.241 33 R HN 2.594 nan 8.270 nan 0.000 0.463 34 G N 1.088 109.925 108.800 0.061 0.000 2.741 34 G HA2 -0.211 3.749 3.960 0.000 0.000 0.222 34 G HA3 -0.211 3.749 3.960 0.000 0.000 0.222 34 G C -0.885 174.128 174.900 0.189 0.000 1.364 34 G CA -0.337 44.816 45.100 0.088 0.000 0.866 34 G HN 0.797 nan 8.290 nan 0.000 0.555 35 S N 2.612 118.376 115.700 0.106 0.000 2.548 35 S HA 0.550 5.020 4.470 0.000 0.000 0.277 35 S C -1.881 172.767 174.600 0.080 0.000 1.315 35 S CA -0.451 57.799 58.200 0.084 0.000 1.050 35 S CB 1.400 64.614 63.200 0.023 0.000 0.918 35 S HN 0.739 nan 8.310 nan 0.000 0.497 36 P HA 0.141 nan 4.420 nan 0.000 0.268 36 P C 0.523 177.764 177.300 -0.098 0.000 1.208 36 P CA -0.349 62.779 63.100 0.048 0.000 0.777 36 P CB 0.596 32.282 31.700 -0.024 0.000 0.875 37 K N 0.908 121.161 120.400 -0.244 0.000 2.137 37 K HA 0.011 4.331 4.320 0.000 0.000 0.202 37 K C 0.635 177.066 176.600 -0.281 0.000 1.052 37 K CA 1.414 57.411 56.287 -0.484 0.000 0.961 37 K CB -0.079 31.676 32.500 -1.241 0.000 0.741 37 K HN 0.695 nan 8.250 nan 0.000 0.452 38 D N -2.839 117.485 120.400 -0.127 0.000 3.103 38 D HA 0.211 4.851 4.640 0.000 0.000 0.337 38 D C 0.634 176.961 176.300 0.045 0.000 1.356 38 D CA -0.099 53.905 54.000 0.008 0.000 0.951 38 D CB -0.080 40.782 40.800 0.105 0.000 1.438 38 D HN -0.158 nan 8.370 nan 0.000 0.562 39 A N -0.306 122.556 122.820 0.069 0.000 1.898 39 A HA -0.051 4.269 4.320 0.000 0.000 0.216 39 A C 1.997 179.631 177.584 0.084 0.000 1.181 39 A CA 2.566 54.639 52.037 0.059 0.000 0.620 39 A CB -1.411 17.623 19.000 0.058 0.000 0.819 39 A HN 0.576 nan 8.150 nan 0.000 0.442 40 T N -0.121 114.501 114.554 0.114 0.000 2.684 40 T HA -0.160 4.190 4.350 0.000 0.000 0.267 40 T C 1.727 176.546 174.700 0.198 0.000 1.036 40 T CA 1.721 63.904 62.100 0.137 0.000 1.148 40 T CB -0.431 68.361 68.868 -0.128 0.000 0.863 40 T HN 0.534 nan 8.240 nan 0.000 0.436 41 D N 0.521 121.051 120.400 0.218 0.000 2.218 41 D HA -0.044 4.596 4.640 0.000 0.000 0.204 41 D C 2.315 178.696 176.300 0.135 0.000 0.976 41 D CA 0.861 55.006 54.000 0.241 0.000 0.853 41 D CB -0.098 40.796 40.800 0.156 0.000 0.939 41 D HN 0.240 nan 8.370 nan 0.000 0.481 42 R N -0.801 119.738 120.500 0.066 0.000 2.115 42 R HA -0.030 4.310 4.340 0.000 0.000 0.226 42 R C 2.461 178.750 176.300 -0.019 0.000 1.100 42 R CA 0.931 57.025 56.100 -0.010 0.000 0.980 42 R CB -0.242 30.046 30.300 -0.020 0.000 0.875 42 R HN 0.277 nan 8.270 nan 0.000 0.445 43 c N -0.508 118.096 118.600 0.007 0.000 2.413 43 c HA -0.157 4.413 4.570 0.000 0.000 0.277 43 c C 2.745 176.792 174.090 -0.072 0.000 1.265 43 c CA 0.287 56.551 56.329 -0.109 0.000 1.752 43 c CB -0.875 41.471 42.510 -0.274 0.000 1.998 43 c HN 0.625 nan 8.230 nan 0.000 0.489 44 c N 0.048 118.702 118.600 0.090 0.000 2.435 44 c HA -0.036 4.534 4.570 0.000 0.000 0.279 44 c C 2.740 176.873 174.090 0.071 0.000 1.321 44 c CA 0.751 57.168 56.329 0.147 0.000 1.752 44 c CB -1.291 41.381 42.510 0.270 0.000 1.959 44 c HN 0.549 nan 8.230 nan 0.000 0.500 45 V N 0.848 120.747 119.914 -0.025 0.000 2.358 45 V HA -0.201 3.919 4.120 0.000 0.000 0.246 45 V C 2.515 178.555 176.094 -0.089 0.000 1.047 45 V CA 2.544 64.759 62.300 -0.143 0.000 1.035 45 V CB -1.129 30.514 31.823 -0.300 0.000 0.658 45 V HN 0.575 nan 8.190 nan 0.000 0.452 46 T N -1.306 113.202 114.554 -0.077 0.000 2.746 46 T HA -0.244 4.106 4.350 0.000 0.000 0.267 46 T C 1.868 176.526 174.700 -0.071 0.000 1.039 46 T CA 1.766 63.820 62.100 -0.076 0.000 1.142 46 T CB -0.445 68.372 68.868 -0.084 0.000 0.866 46 T HN 0.586 nan 8.240 nan 0.000 0.444 47 H N 1.012 119.967 119.070 -0.191 0.000 2.353 47 H HA -0.113 4.443 4.556 0.000 0.000 0.300 47 H C 1.805 176.959 175.328 -0.289 0.000 1.090 47 H CA 1.524 57.401 56.048 -0.284 0.000 1.327 47 H CB 0.008 29.564 29.762 -0.343 0.000 1.383 47 H HN 0.242 nan 8.280 nan 0.000 0.508 48 D N 0.097 120.401 120.400 -0.160 0.000 2.104 48 D HA -0.146 4.494 4.640 0.000 0.000 0.194 48 D C 2.498 178.738 176.300 -0.099 0.000 0.994 48 D CA 1.111 55.028 54.000 -0.138 0.000 0.830 48 D CB -0.756 40.039 40.800 -0.009 0.000 0.959 48 D HN 0.359 nan 8.370 nan 0.000 0.452 49 c N 0.210 118.762 118.600 -0.080 0.000 2.411 49 c HA -0.144 4.426 4.570 0.000 0.000 0.279 49 c C 3.049 177.102 174.090 -0.061 0.000 1.288 49 c CA 0.060 56.355 56.329 -0.057 0.000 1.764 49 c CB -0.990 41.485 42.510 -0.059 0.000 1.974 49 c HN 0.481 nan 8.230 nan 0.000 0.498 50 c N -0.543 117.996 118.600 -0.103 0.000 2.453 50 c HA -0.107 4.464 4.570 0.000 0.000 0.277 50 c C 2.595 176.688 174.090 0.005 0.000 1.262 50 c CA 0.901 57.181 56.329 -0.082 0.000 1.718 50 c CB -1.385 41.040 42.510 -0.141 0.000 2.031 50 c HN 0.654 nan 8.230 nan 0.000 0.480 51 Y N 1.184 121.310 120.300 -0.291 0.000 2.242 51 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 51 Y C 2.459 178.276 175.900 -0.139 0.000 1.137 51 Y CA 1.390 59.345 58.100 -0.242 0.000 1.181 51 Y CB -0.791 37.505 38.460 -0.273 0.000 0.989 51 Y HN 0.375 nan 8.280 nan 0.000 0.527 52 K N -0.304 120.128 120.400 0.053 0.000 2.063 52 K HA -0.175 4.145 4.320 0.000 0.000 0.208 52 K C 2.307 178.901 176.600 -0.009 0.000 1.048 52 K CA 1.259 57.556 56.287 0.016 0.000 0.928 52 K CB -0.083 32.422 32.500 0.009 0.000 0.713 52 K HN 0.181 nan 8.250 nan 0.000 0.442 53 R N 0.546 121.034 120.500 -0.019 0.000 2.082 53 R HA -0.120 4.220 4.340 0.000 0.000 0.234 53 R C 2.364 178.638 176.300 -0.042 0.000 1.136 53 R CA 1.491 57.572 56.100 -0.031 0.000 0.935 53 R CB -0.614 29.664 30.300 -0.037 0.000 0.842 53 R HN 0.187 nan 8.270 nan 0.000 0.430 54 L N 0.605 121.791 121.223 -0.062 0.000 2.043 54 L HA -0.234 4.106 4.340 0.000 0.000 0.212 54 L C 2.375 179.198 176.870 -0.078 0.000 1.075 54 L CA 1.525 56.312 54.840 -0.088 0.000 0.752 54 L CB -0.440 41.527 42.059 -0.154 0.000 0.891 54 L HN 0.305 nan 8.230 nan 0.000 0.432 55 E N 0.023 120.180 120.200 -0.071 0.000 2.051 55 E HA -0.250 4.100 4.350 0.000 0.000 0.192 55 E C 2.186 178.768 176.600 -0.030 0.000 0.991 55 E CA 1.296 57.667 56.400 -0.049 0.000 0.799 55 E CB 0.104 29.786 29.700 -0.030 0.000 0.748 55 E HN 0.281 nan 8.360 nan 0.000 0.449 56 K N 0.366 120.751 120.400 -0.025 0.000 2.020 56 K HA -0.159 4.161 4.320 0.000 0.000 0.212 56 K C 1.950 178.538 176.600 -0.020 0.000 1.050 56 K CA 1.535 57.812 56.287 -0.018 0.000 0.929 56 K CB -0.053 32.437 32.500 -0.017 0.000 0.714 56 K HN -0.050 nan 8.250 nan 0.000 0.443 57 R N -0.743 119.740 120.500 -0.027 0.000 2.377 57 R HA -0.032 4.308 4.340 0.000 0.000 0.207 57 R C 0.898 177.183 176.300 -0.025 0.000 1.075 57 R CA 0.744 56.828 56.100 -0.027 0.000 1.035 57 R CB -0.075 30.205 30.300 -0.033 0.000 0.857 57 R HN 0.506 nan 8.270 nan 0.000 0.475 58 G N -0.171 108.614 108.800 -0.025 0.000 2.136 58 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 58 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 58 G C 0.130 175.015 174.900 -0.025 0.000 0.989 58 G CA -0.122 44.966 45.100 -0.020 0.000 0.682 58 G HN 0.343 nan 8.290 nan 0.000 0.522 59 c N 0.389 118.964 118.600 -0.043 0.000 2.459 59 c HA 0.775 5.345 4.570 0.000 0.000 0.374 59 c C 1.537 175.586 174.090 -0.068 0.000 1.241 59 c CA 0.175 56.472 56.329 -0.054 0.000 2.352 59 c CB 0.827 43.292 42.510 -0.076 0.000 2.490 59 c HN 0.830 nan 8.230 nan 0.000 0.583 60 G N 0.840 109.607 108.800 -0.055 0.000 2.562 60 G HA2 0.515 4.475 3.960 0.000 0.000 0.275 60 G HA3 0.515 4.475 3.960 0.000 0.000 0.275 60 G C 0.551 175.354 174.900 -0.162 0.000 1.196 60 G CA 0.546 45.614 45.100 -0.053 0.000 0.908 60 G HN 0.867 nan 8.290 nan 0.000 0.524 61 T N -2.050 112.369 114.554 -0.225 0.000 3.451 61 T HA 0.158 4.509 4.350 0.000 0.000 0.201 61 T C 1.821 176.295 174.700 -0.377 0.000 0.965 61 T CA 0.027 61.833 62.100 -0.490 0.000 1.088 61 T CB -0.049 68.323 68.868 -0.827 0.000 1.251 61 T HN 0.326 nan 8.240 nan 0.000 0.325 62 K N 0.865 121.031 120.400 -0.390 0.000 2.097 62 K HA 0.078 4.398 4.320 0.000 0.000 0.206 62 K C 1.087 177.316 176.600 -0.620 0.000 1.049 62 K CA 1.535 57.511 56.287 -0.518 0.000 0.933 62 K CB -0.287 31.699 32.500 -0.856 0.000 0.717 62 K HN 0.390 nan 8.250 nan 0.000 0.442 63 F N 0.032 119.989 119.950 0.012 0.000 2.653 63 F HA 0.211 4.738 4.527 0.000 0.000 0.304 63 F C 0.206 176.008 175.800 0.003 0.000 1.092 63 F CA -0.743 57.265 58.000 0.014 0.000 1.279 63 F CB 0.189 39.197 39.000 0.012 0.000 1.044 63 F HN -0.126 nan 8.300 nan 0.000 0.564 64 L N 1.690 122.967 121.223 0.089 0.000 2.257 64 L HA 0.468 4.808 4.340 0.000 0.000 0.290 64 L C 0.504 177.415 176.870 0.069 0.000 1.044 64 L CA -0.566 54.320 54.840 0.077 0.000 0.810 64 L CB 0.436 42.520 42.059 0.042 0.000 1.193 64 L HN 0.116 nan 8.230 nan 0.000 0.425 65 S N 4.270 120.001 115.700 0.052 0.000 2.617 65 S HA 0.698 5.168 4.470 0.000 0.000 0.269 65 S C -0.573 174.067 174.600 0.067 0.000 1.292 65 S CA -0.309 57.878 58.200 -0.021 0.000 1.010 65 S CB 1.122 64.313 63.200 -0.015 0.000 0.944 65 S HN 0.655 nan 8.310 nan 0.000 0.536 66 Y N -1.650 118.709 120.300 0.099 0.000 2.670 66 Y HA 0.788 5.338 4.550 0.000 0.000 0.334 66 Y C -1.270 174.725 175.900 0.158 0.000 1.185 66 Y CA -1.535 56.627 58.100 0.104 0.000 1.053 66 Y CB 0.729 39.243 38.460 0.091 0.000 1.298 66 Y HN 0.711 nan 8.280 nan 0.000 0.459 67 K N 1.503 122.160 120.400 0.428 0.000 2.267 67 K HA 0.785 5.105 4.320 0.000 0.000 0.246 67 K C -1.649 175.237 176.600 0.477 0.000 0.954 67 K CA -0.660 55.813 56.287 0.311 0.000 0.824 67 K CB 2.468 35.045 32.500 0.128 0.000 1.167 67 K HN 0.703 nan 8.250 nan 0.000 0.431 68 F N -1.996 118.066 119.950 0.186 0.000 2.693 68 F HA 0.618 5.145 4.527 0.000 0.000 0.309 68 F C -1.042 174.815 175.800 0.095 0.000 1.129 68 F CA -0.960 57.128 58.000 0.148 0.000 0.948 68 F CB 1.278 40.400 39.000 0.202 0.000 1.315 68 F HN 0.552 nan 8.300 nan 0.000 0.447 69 S N 1.146 116.958 115.700 0.186 0.000 2.677 69 S HA 0.832 5.302 4.470 0.000 0.000 0.304 69 S C -1.512 173.202 174.600 0.189 0.000 1.108 69 S CA -0.635 57.592 58.200 0.045 0.000 0.944 69 S CB 2.149 65.373 63.200 0.040 0.000 1.127 69 S HN 1.229 nan 8.310 nan 0.000 0.511 70 N N -0.588 118.176 118.700 0.108 0.000 2.484 70 N HA 0.344 5.084 4.740 0.000 0.000 0.269 70 N C -1.977 173.578 175.510 0.075 0.000 1.237 70 N CA -0.606 52.528 53.050 0.140 0.000 0.838 70 N CB 1.897 40.511 38.487 0.210 0.000 1.593 70 N HN 0.538 nan 8.380 nan 0.000 0.485 71 S N 0.549 116.289 115.700 0.067 0.000 2.395 71 S HA 0.589 5.059 4.470 0.000 0.000 0.207 71 S C 0.599 175.225 174.600 0.042 0.000 1.454 71 S CA 0.646 58.872 58.200 0.043 0.000 1.211 71 S CB -0.810 62.411 63.200 0.034 0.000 1.093 71 S HN 1.234 nan 8.310 nan 0.000 0.472 72 G N 3.529 112.354 108.800 0.042 0.000 2.536 72 G HA2 -0.260 3.700 3.960 0.000 0.000 0.277 72 G HA3 -0.260 3.700 3.960 0.000 0.000 0.277 72 G C 0.843 175.771 174.900 0.047 0.000 1.155 72 G CA 0.321 45.443 45.100 0.036 0.000 0.960 72 G HN 0.883 nan 8.290 nan 0.000 0.544 73 S N 1.757 117.478 115.700 0.035 0.000 2.575 73 S HA 0.227 4.697 4.470 0.000 0.000 0.215 73 S C 0.799 175.420 174.600 0.035 0.000 0.966 73 S CA 0.066 58.286 58.200 0.033 0.000 0.911 73 S CB -0.010 63.200 63.200 0.016 0.000 0.780 73 S HN 0.495 nan 8.310 nan 0.000 0.514 74 R N 1.472 121.997 120.500 0.042 0.000 2.216 74 R HA 0.398 4.738 4.340 0.000 0.000 0.332 74 R C -0.789 175.556 176.300 0.074 0.000 1.056 74 R CA -0.161 55.963 56.100 0.041 0.000 0.901 74 R CB 0.070 30.390 30.300 0.033 0.000 1.039 74 R HN 0.149 nan 8.270 nan 0.000 0.456 75 I N 1.285 121.893 120.570 0.063 0.000 2.412 75 I HA 0.242 4.412 4.170 0.000 0.000 0.296 75 I C 0.289 176.459 176.117 0.088 0.000 0.987 75 I CA 0.098 61.464 61.300 0.109 0.000 1.180 75 I CB 2.058 40.062 38.000 0.007 0.000 1.340 75 I HN 0.364 nan 8.210 nan 0.000 0.455 76 T N 4.641 119.288 114.554 0.156 0.000 2.840 76 T HA 0.306 4.656 4.350 0.000 0.000 0.287 76 T C -0.689 174.102 174.700 0.152 0.000 0.991 76 T CA -0.351 61.813 62.100 0.107 0.000 0.964 76 T CB 0.672 69.593 68.868 0.087 0.000 0.954 76 T HN 0.487 nan 8.240 nan 0.000 0.438 77 c N 3.523 122.169 118.600 0.078 0.000 2.593 77 c HA 0.699 5.269 4.570 0.000 0.000 0.409 77 c C 1.463 175.603 174.090 0.084 0.000 1.304 77 c CA -0.641 55.736 56.329 0.079 0.000 2.007 77 c CB -0.796 41.688 42.510 -0.043 0.000 2.614 77 c HN 1.023 nan 8.230 nan 0.000 0.585 78 A N 3.093 125.986 122.820 0.122 0.000 2.313 78 A HA 0.470 4.790 4.320 0.000 0.000 0.261 78 A C 0.122 177.739 177.584 0.056 0.000 1.090 78 A CA -0.369 51.720 52.037 0.087 0.000 0.807 78 A CB 0.243 19.303 19.000 0.100 0.000 1.055 78 A HN 0.889 nan 8.150 nan 0.000 0.492 79 K N 0.615 121.040 120.400 0.041 0.000 2.379 79 K HA 0.315 4.635 4.320 0.000 0.000 0.284 79 K C 0.109 176.729 176.600 0.034 0.000 1.044 79 K CA 0.370 56.674 56.287 0.027 0.000 0.974 79 K CB 0.068 32.580 32.500 0.020 0.000 0.962 79 K HN 0.831 nan 8.250 nan 0.000 0.474 80 Q N 1.739 121.556 119.800 0.028 0.000 2.869 80 Q HA 0.199 4.539 4.340 0.000 0.000 0.322 80 Q C -1.384 174.629 176.000 0.021 0.000 0.832 80 Q CA -1.171 54.652 55.803 0.034 0.000 0.791 80 Q CB 0.138 28.912 28.738 0.060 0.000 1.412 80 Q HN 0.517 nan 8.270 nan 0.000 0.483 81 D N 1.130 121.544 120.400 0.024 0.000 2.429 81 D HA -0.056 4.584 4.640 0.000 0.000 0.233 81 D C 0.823 177.124 176.300 0.001 0.000 1.202 81 D CA 0.904 54.911 54.000 0.013 0.000 0.879 81 D CB 0.485 41.295 40.800 0.018 0.000 1.212 81 D HN 0.583 nan 8.370 nan 0.000 0.465 82 S N 0.159 115.854 115.700 -0.007 0.000 2.359 82 S HA -0.208 4.263 4.470 0.000 0.000 0.224 82 S C 1.887 176.469 174.600 -0.030 0.000 1.035 82 S CA 1.210 59.398 58.200 -0.020 0.000 1.018 82 S CB -0.286 62.902 63.200 -0.019 0.000 0.876 82 S HN 0.674 nan 8.310 nan 0.000 0.448 83 c N 1.368 119.953 118.600 -0.024 0.000 2.442 83 c HA 0.037 4.607 4.570 0.000 0.000 0.279 83 c C 2.838 176.907 174.090 -0.035 0.000 1.237 83 c CA 0.833 57.140 56.329 -0.036 0.000 1.722 83 c CB -1.462 41.032 42.510 -0.026 0.000 2.056 83 c HN 0.621 nan 8.230 nan 0.000 0.469 84 R N 0.392 120.895 120.500 0.004 0.000 2.103 84 R HA -0.177 4.163 4.340 0.000 0.000 0.242 84 R C 2.498 178.781 176.300 -0.027 0.000 1.142 84 R CA 1.839 57.968 56.100 0.050 0.000 0.960 84 R CB -0.555 29.800 30.300 0.093 0.000 0.858 84 R HN 0.531 nan 8.270 nan 0.000 0.439 85 S N 0.267 115.940 115.700 -0.046 0.000 2.371 85 S HA -0.136 4.334 4.470 0.000 0.000 0.224 85 S C 1.862 176.377 174.600 -0.143 0.000 1.029 85 S CA 1.055 59.202 58.200 -0.089 0.000 0.978 85 S CB 0.077 63.248 63.200 -0.048 0.000 0.833 85 S HN 0.316 nan 8.310 nan 0.000 0.466 86 Q N 0.004 119.735 119.800 -0.115 0.000 2.119 86 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 86 Q C 2.158 178.059 176.000 -0.166 0.000 0.972 86 Q CA 1.346 57.075 55.803 -0.122 0.000 0.847 86 Q CB -0.277 28.406 28.738 -0.092 0.000 0.903 86 Q HN 0.452 nan 8.270 nan 0.000 0.433 87 L N 0.397 121.507 121.223 -0.188 0.000 2.017 87 L HA -0.190 4.150 4.340 0.000 0.000 0.208 87 L C 2.354 178.998 176.870 -0.376 0.000 1.073 87 L CA 1.787 56.497 54.840 -0.216 0.000 0.745 87 L CB -1.068 40.914 42.059 -0.130 0.000 0.894 87 L HN 0.352 nan 8.230 nan 0.000 0.432 88 c N 0.005 118.169 118.600 -0.726 0.000 2.413 88 c HA -0.151 4.419 4.570 0.000 0.000 0.276 88 c C 2.722 176.516 174.090 -0.494 0.000 1.248 88 c CA 1.119 56.774 56.329 -1.123 0.000 1.742 88 c CB -0.945 40.939 42.510 -1.043 0.000 2.017 88 c HN 0.624 nan 8.230 nan 0.000 0.481 89 E N -0.198 119.816 120.200 -0.309 0.000 2.150 89 E HA -0.149 4.201 4.350 0.000 0.000 0.193 89 E C 2.291 178.800 176.600 -0.152 0.000 0.985 89 E CA 1.422 57.707 56.400 -0.192 0.000 0.814 89 E CB -0.692 28.925 29.700 -0.139 0.000 0.752 89 E HN 0.770 nan 8.360 nan 0.000 0.466 90 c N 1.303 119.822 118.600 -0.135 0.000 2.432 90 c HA -0.124 4.446 4.570 0.000 0.000 0.277 90 c C 2.276 176.348 174.090 -0.030 0.000 1.249 90 c CA 0.678 56.965 56.329 -0.070 0.000 1.725 90 c CB -0.733 41.754 42.510 -0.040 0.000 2.028 90 c HN 0.398 nan 8.230 nan 0.000 0.477 91 D N 0.499 120.849 120.400 -0.084 0.000 2.117 91 D HA -0.132 4.508 4.640 0.000 0.000 0.197 91 D C 2.170 178.401 176.300 -0.114 0.000 0.987 91 D CA 1.045 54.932 54.000 -0.188 0.000 0.829 91 D CB -0.499 40.233 40.800 -0.113 0.000 0.961 91 D HN 0.527 nan 8.370 nan 0.000 0.460 92 K N 0.708 121.019 120.400 -0.148 0.000 2.057 92 K HA -0.121 4.200 4.320 0.000 0.000 0.207 92 K C 2.003 178.520 176.600 -0.139 0.000 1.049 92 K CA 1.299 57.499 56.287 -0.144 0.000 0.931 92 K CB -0.054 32.353 32.500 -0.155 0.000 0.714 92 K HN 0.027 nan 8.250 nan 0.000 0.440 93 A N 1.086 123.822 122.820 -0.139 0.000 1.908 93 A HA -0.132 4.188 4.320 0.000 0.000 0.218 93 A C 2.327 179.770 177.584 -0.235 0.000 1.181 93 A CA 2.017 53.964 52.037 -0.150 0.000 0.627 93 A CB -0.780 18.148 19.000 -0.120 0.000 0.818 93 A HN 0.507 nan 8.150 nan 0.000 0.445 94 A N -0.312 122.331 122.820 -0.296 0.000 1.898 94 A HA 0.224 4.544 4.320 0.000 0.000 0.216 94 A C 2.509 179.643 177.584 -0.749 0.000 1.181 94 A CA 1.938 53.615 52.037 -0.600 0.000 0.620 94 A CB -1.004 17.558 19.000 -0.730 0.000 0.819 94 A HN 1.046 nan 8.150 nan 0.000 0.442 95 A N -0.075 122.550 122.820 -0.325 0.000 1.902 95 A HA -0.128 4.192 4.320 0.000 0.000 0.217 95 A C 2.435 179.909 177.584 -0.184 0.000 1.181 95 A CA 2.621 54.542 52.037 -0.192 0.000 0.623 95 A CB -1.408 17.552 19.000 -0.067 0.000 0.818 95 A HN 0.719 nan 8.150 nan 0.000 0.443 96 T N -3.257 111.192 114.554 -0.175 0.000 2.904 96 T HA -0.179 4.171 4.350 0.000 0.000 0.267 96 T C 1.947 176.565 174.700 -0.137 0.000 1.059 96 T CA 1.235 63.263 62.100 -0.121 0.000 1.137 96 T CB -1.249 67.561 68.868 -0.098 0.000 0.879 96 T HN 0.456 nan 8.240 nan 0.000 0.467 97 c N 0.588 119.045 118.600 -0.239 0.000 2.429 97 c HA -0.004 4.566 4.570 0.000 0.000 0.277 97 c C 2.336 176.341 174.090 -0.141 0.000 1.262 97 c CA 0.315 56.507 56.329 -0.228 0.000 1.733 97 c CB -1.926 40.376 42.510 -0.346 0.000 2.010 97 c HN 0.503 nan 8.230 nan 0.000 0.483 98 F N 1.915 121.760 119.950 -0.174 0.000 2.075 98 F HA -0.013 4.514 4.527 0.000 0.000 0.297 98 F C 2.651 178.393 175.800 -0.095 0.000 1.113 98 F CA 1.390 59.265 58.000 -0.208 0.000 1.218 98 F CB -1.631 37.056 39.000 -0.521 0.000 0.984 98 F HN 0.279 nan 8.300 nan 0.000 0.472 99 A N 0.066 122.940 122.820 0.090 0.000 1.892 99 A HA -0.240 4.080 4.320 0.000 0.000 0.218 99 A C 2.347 179.954 177.584 0.039 0.000 1.188 99 A CA 1.898 53.963 52.037 0.047 0.000 0.631 99 A CB -0.837 18.167 19.000 0.007 0.000 0.822 99 A HN 0.332 nan 8.150 nan 0.000 0.447 100 R N -0.513 119.999 120.500 0.019 0.000 2.193 100 R HA -0.036 4.304 4.340 0.000 0.000 0.229 100 R C 0.589 176.912 176.300 0.039 0.000 1.110 100 R CA 1.173 57.282 56.100 0.016 0.000 0.988 100 R CB -0.107 30.189 30.300 -0.007 0.000 0.871 100 R HN 0.512 nan 8.270 nan 0.000 0.458 101 N N 0.045 118.788 118.700 0.071 0.000 2.214 101 N HA 0.016 4.756 4.740 0.000 0.000 0.214 101 N C 0.659 176.245 175.510 0.127 0.000 1.132 101 N CA 0.033 53.140 53.050 0.096 0.000 0.856 101 N CB 0.568 39.121 38.487 0.111 0.000 1.020 101 N HN 0.109 nan 8.380 nan 0.000 0.509 102 K N 0.863 121.327 120.400 0.107 0.000 2.160 102 K HA -0.125 4.195 4.320 0.000 0.000 0.206 102 K C 1.636 178.294 176.600 0.098 0.000 1.047 102 K CA 1.594 57.934 56.287 0.088 0.000 0.930 102 K CB -0.015 32.501 32.500 0.027 0.000 0.720 102 K HN 0.328 nan 8.250 nan 0.000 0.450 103 T N -2.078 112.525 114.554 0.081 0.000 2.915 103 T HA -0.088 4.262 4.350 0.000 0.000 0.269 103 T C 1.719 176.479 174.700 0.100 0.000 1.071 103 T CA 1.586 63.730 62.100 0.074 0.000 1.132 103 T CB -0.340 68.560 68.868 0.052 0.000 0.878 103 T HN 0.244 nan 8.240 nan 0.000 0.479 104 T N -2.258 112.370 114.554 0.124 0.000 3.105 104 T HA 0.247 4.597 4.350 0.000 0.000 0.253 104 T C 0.253 175.064 174.700 0.185 0.000 1.047 104 T CA -0.836 61.343 62.100 0.131 0.000 0.944 104 T CB -0.870 68.064 68.868 0.110 0.000 1.016 104 T HN 0.436 nan 8.240 nan 0.000 0.544 105 Y N 3.070 123.412 120.300 0.068 0.000 2.729 105 Y HA 0.147 4.697 4.550 0.000 0.000 0.331 105 Y C 0.324 176.307 175.900 0.139 0.000 1.208 105 Y CA -0.274 57.872 58.100 0.077 0.000 1.521 105 Y CB 0.030 38.475 38.460 -0.025 0.000 1.233 105 Y HN 0.263 nan 8.280 nan 0.000 0.539 106 N N 5.811 124.481 118.700 -0.049 0.000 2.476 106 N HA 0.134 4.874 4.740 0.000 0.000 0.257 106 N C 0.487 175.856 175.510 -0.235 0.000 0.970 106 N CA -0.556 52.444 53.050 -0.082 0.000 0.938 106 N CB 0.692 39.115 38.487 -0.108 0.000 1.144 106 N HN 0.722 nan 8.380 nan 0.000 0.500 107 K N 1.726 122.072 120.400 -0.089 0.000 2.442 107 K HA -0.157 4.163 4.320 0.000 0.000 0.199 107 K C 1.347 177.872 176.600 -0.125 0.000 1.044 107 K CA 1.065 57.328 56.287 -0.040 0.000 0.941 107 K CB 0.122 32.665 32.500 0.072 0.000 0.759 107 K HN 0.577 nan 8.250 nan 0.000 0.472 108 K N -1.320 118.929 120.400 -0.252 0.000 2.459 108 K HA -0.087 4.233 4.320 0.000 0.000 0.193 108 K C 0.745 177.176 176.600 -0.281 0.000 1.030 108 K CA 1.044 57.166 56.287 -0.275 0.000 1.026 108 K CB 0.137 32.409 32.500 -0.380 0.000 0.809 108 K HN 0.201 nan 8.250 nan 0.000 0.504 109 Y N 0.285 120.409 120.300 -0.294 0.000 2.481 109 Y HA 0.146 4.696 4.550 0.000 0.000 0.247 109 Y C 2.234 177.701 175.900 -0.721 0.000 1.151 109 Y CA -0.684 57.087 58.100 -0.547 0.000 1.238 109 Y CB 0.541 38.379 38.460 -1.037 0.000 1.179 109 Y HN 0.135 nan 8.280 nan 0.000 0.524 110 Q N 0.549 120.126 119.800 -0.371 0.000 2.077 110 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 110 Q C -0.139 175.633 176.000 -0.381 0.000 0.989 110 Q CA 1.851 57.444 55.803 -0.350 0.000 0.853 110 Q CB -0.037 28.473 28.738 -0.380 0.000 0.907 110 Q HN 0.524 nan 8.270 nan 0.000 0.418 111 Y N -0.540 119.812 120.300 0.086 0.000 2.631 111 Y HA 0.230 4.780 4.550 0.000 0.000 0.361 111 Y C -1.234 174.717 175.900 0.085 0.000 0.941 111 Y CA -0.905 57.247 58.100 0.087 0.000 1.327 111 Y CB -0.029 38.432 38.460 0.001 0.000 1.299 111 Y HN 0.104 nan 8.280 nan 0.000 0.578 112 Y N 0.683 121.035 120.300 0.086 0.000 2.436 112 Y HA 0.242 4.792 4.550 0.000 0.000 0.336 112 Y C 0.865 176.816 175.900 0.084 0.000 1.049 112 Y CA 0.044 58.193 58.100 0.082 0.000 1.294 112 Y CB 0.661 39.138 38.460 0.027 0.000 1.179 112 Y HN 0.108 nan 8.280 nan 0.000 0.520 113 S N 4.627 120.254 115.700 -0.122 0.000 2.510 113 S HA 0.011 4.482 4.470 0.000 0.000 0.279 113 S C 1.000 175.547 174.600 -0.088 0.000 1.284 113 S CA -0.624 57.495 58.200 -0.135 0.000 1.059 113 S CB 0.189 63.195 63.200 -0.323 0.000 0.901 113 S HN 0.784 nan 8.310 nan 0.000 0.491 114 N N 3.229 121.927 118.700 -0.004 0.000 2.453 114 N HA -0.088 4.652 4.740 0.000 0.000 0.183 114 N C 1.726 177.208 175.510 -0.047 0.000 1.041 114 N CA 0.577 53.641 53.050 0.025 0.000 0.900 114 N CB -0.023 38.477 38.487 0.023 0.000 0.961 114 N HN 0.699 nan 8.380 nan 0.000 0.443 115 K N 0.091 120.377 120.400 -0.189 0.000 2.439 115 K HA -0.092 4.229 4.320 0.000 0.000 0.197 115 K C 0.189 176.695 176.600 -0.155 0.000 1.041 115 K CA 1.172 57.337 56.287 -0.204 0.000 0.970 115 K CB -0.295 32.031 32.500 -0.290 0.000 0.773 115 K HN 0.437 nan 8.250 nan 0.000 0.479 116 H N -0.257 118.806 119.070 -0.011 0.000 2.520 116 H HA 0.215 4.771 4.556 0.000 0.000 0.284 116 H C -0.316 175.103 175.328 0.151 0.000 1.037 116 H CA -0.976 55.079 56.048 0.011 0.000 1.168 116 H CB 0.332 30.001 29.762 -0.154 0.000 1.497 116 H HN 0.111 nan 8.280 nan 0.000 0.547 117 c N 2.550 121.279 118.600 0.215 0.000 2.285 117 c HA 0.439 5.009 4.570 0.000 0.000 0.335 117 c C 0.548 174.695 174.090 0.096 0.000 1.267 117 c CA -0.671 55.759 56.329 0.168 0.000 1.762 117 c CB -0.094 42.466 42.510 0.084 0.000 2.365 117 c HN 0.557 nan 8.230 nan 0.000 0.527 118 R N 1.686 122.239 120.500 0.089 0.000 3.018 118 R HA 0.843 5.183 4.340 0.000 0.000 0.243 118 R C 0.093 176.425 176.300 0.052 0.000 1.315 118 R CA -0.206 55.933 56.100 0.064 0.000 1.039 118 R CB 1.409 31.748 30.300 0.065 0.000 1.315 118 R HN 1.012 nan 8.270 nan 0.000 0.492 119 G N 0.316 109.143 108.800 0.044 0.000 2.592 119 G HA2 -0.211 3.749 3.960 0.000 0.000 0.684 119 G HA3 -0.211 3.749 3.960 0.000 0.000 0.684 119 G C -0.866 174.059 174.900 0.041 0.000 1.291 119 G CA -0.442 44.681 45.100 0.039 0.000 0.891 119 G HN 0.675 nan 8.290 nan 0.000 0.544 120 S N -0.568 115.153 115.700 0.036 0.000 2.523 120 S HA 0.601 5.071 4.470 0.000 0.000 0.275 120 S C 0.388 175.019 174.600 0.050 0.000 1.281 120 S CA 0.300 58.522 58.200 0.036 0.000 1.050 120 S CB 1.490 64.704 63.200 0.023 0.000 0.937 120 S HN 1.121 nan 8.310 nan 0.000 0.492 121 T N 5.775 120.366 114.554 0.061 0.000 2.814 121 T HA 0.360 4.710 4.350 0.000 0.000 0.297 121 T C -1.937 172.791 174.700 0.045 0.000 0.956 121 T CA -0.759 61.396 62.100 0.092 0.000 1.123 121 T CB 0.095 69.026 68.868 0.106 0.000 0.902 121 T HN 0.593 nan 8.240 nan 0.000 0.528 122 P HA 0.288 nan 4.420 nan 0.000 0.271 122 P C -0.305 176.979 177.300 -0.026 0.000 1.218 122 P CA -0.660 62.421 63.100 -0.032 0.000 0.780 122 P CB 0.819 32.466 31.700 -0.089 0.000 0.901 123 R N 1.130 121.617 120.500 -0.022 0.000 2.691 123 R HA 0.695 5.035 4.340 0.000 0.000 0.259 123 R C -0.283 175.999 176.300 -0.029 0.000 1.048 123 R CA -0.710 55.380 56.100 -0.016 0.000 1.086 123 R CB -0.229 30.067 30.300 -0.008 0.000 1.166 123 R HN 0.330 nan 8.270 nan 0.000 0.526 124 c N 0.000 118.586 118.600 -0.024 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.311 56.329 -0.030 0.000 1.963 124 c CB 0.000 42.494 42.510 -0.026 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568