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 3knn_1_L DATA FIRST_RESID 2 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 T N 0.701 115.255 114.554 -0.000 0.000 2.414 3 T HA -0.208 4.142 4.350 -0.000 0.000 0.189 3 T C 1.673 176.373 174.700 -0.000 0.000 1.023 3 T CA 0.241 62.341 62.100 -0.000 0.000 1.182 3 T CB 0.149 69.017 68.868 -0.000 0.000 0.980 3 T HN 0.139 nan 8.240 nan 0.000 0.432 4 I N 4.280 124.850 120.570 -0.000 0.000 2.203 4 I HA -0.367 3.803 4.170 -0.000 0.000 0.237 4 I C 2.565 178.682 176.117 -0.000 0.000 0.993 4 I CA 2.618 63.918 61.300 -0.000 0.000 1.277 4 I CB -1.855 36.145 38.000 -0.000 0.000 0.984 4 I HN 0.929 nan 8.210 nan 0.000 0.402 5 N N -0.072 118.628 118.700 -0.000 0.000 2.036 5 N HA -0.283 4.457 4.740 -0.000 0.000 0.199 5 N C 1.758 177.268 175.510 -0.000 0.000 1.036 5 N CA 1.873 54.923 53.050 -0.000 0.000 0.870 5 N CB -0.063 38.424 38.487 -0.000 0.000 1.055 5 N HN 0.520 nan 8.380 nan 0.000 0.436 6 Q N 0.251 120.051 119.800 -0.000 0.000 2.197 6 Q HA -0.175 4.165 4.340 -0.000 0.000 0.207 6 Q C 2.231 178.231 176.000 -0.000 0.000 0.984 6 Q CA 1.051 56.854 55.803 -0.000 0.000 0.869 6 Q CB -0.122 28.616 28.738 -0.000 0.000 0.906 6 Q HN 0.524 nan 8.270 nan 0.000 0.426 7 L N -0.221 121.002 121.223 -0.000 0.000 2.056 7 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 7 L C 2.326 179.196 176.870 -0.000 0.000 1.078 7 L CA 0.685 55.524 54.840 -0.000 0.000 0.749 7 L CB -0.322 41.737 42.059 -0.000 0.000 0.901 7 L HN 0.108 nan 8.230 nan 0.000 0.433 8 V N -0.243 119.671 119.914 -0.000 0.000 2.307 8 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 8 V C 2.584 178.678 176.094 0.000 0.000 1.045 8 V CA 1.655 63.955 62.300 0.000 0.000 1.024 8 V CB -0.630 31.193 31.823 0.000 0.000 0.651 8 V HN 0.408 nan 8.190 nan 0.000 0.449 9 R N -0.187 120.313 120.500 0.000 0.000 2.073 9 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 9 R C 2.354 178.654 176.300 0.000 0.000 1.134 9 R CA 1.472 57.572 56.100 0.000 0.000 0.952 9 R CB -0.186 30.114 30.300 0.000 0.000 0.850 9 R HN 0.339 nan 8.270 nan 0.000 0.433 10 K N -1.357 119.043 120.400 0.000 0.000 2.225 10 K HA 0.214 4.534 4.320 -0.000 0.000 0.204 10 K C 0.786 177.386 176.600 0.000 0.000 1.047 10 K CA 0.926 57.213 56.287 0.000 0.000 0.970 10 K CB 0.158 32.658 32.500 0.000 0.000 0.939 10 K HN 0.335 nan 8.250 nan 0.000 0.472 11 G N 0.496 109.297 108.800 0.000 0.000 2.508 11 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.220 11 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.220 11 G C -1.223 173.677 174.900 -0.000 0.000 1.287 11 G CA -0.595 44.505 45.100 -0.000 0.000 0.916 11 G HN 0.052 nan 8.290 nan 0.000 0.574 12 R N 0.565 121.065 120.500 -0.000 0.000 2.621 12 R HA 0.467 4.807 4.340 -0.000 0.000 0.292 12 R C -0.551 175.749 176.300 -0.000 0.000 0.969 12 R CA -0.860 55.240 56.100 -0.000 0.000 0.887 12 R CB 1.730 32.030 30.300 -0.001 0.000 1.180 12 R HN 0.715 nan 8.270 nan 0.000 0.450 13 E N 3.290 123.490 120.200 -0.000 0.000 2.052 13 E HA 0.009 4.359 4.350 -0.000 0.000 0.283 13 E C -0.473 176.127 176.600 -0.001 0.000 1.071 13 E CA -0.349 56.051 56.400 -0.000 0.000 0.851 13 E CB 0.649 30.349 29.700 0.000 0.000 1.066 13 E HN 0.133 nan 8.360 nan 0.000 0.396 14 K N 5.750 126.149 120.400 -0.001 0.000 2.250 14 K HA -0.017 4.303 4.320 -0.000 0.000 0.277 14 K C 1.295 177.895 176.600 -0.001 0.000 1.091 14 K CA 0.234 56.520 56.287 -0.001 0.000 1.046 14 K CB -0.811 31.689 32.500 -0.001 0.000 0.982 14 K HN 0.509 nan 8.250 nan 0.000 0.429 15 V N 2.509 122.422 119.914 -0.002 0.000 2.380 15 V HA -0.292 3.828 4.120 -0.000 0.000 0.216 15 V C 0.692 176.785 176.094 -0.001 0.000 0.915 15 V CA 1.555 63.854 62.300 -0.002 0.000 1.065 15 V CB -1.016 30.805 31.823 -0.003 0.000 0.775 15 V HN 1.114 nan 8.190 nan 0.000 0.539 16 R N 0.265 120.763 120.500 -0.002 0.000 7.250 16 R HA -0.012 4.328 4.340 -0.000 0.000 0.320 16 R C -0.797 175.501 176.300 -0.003 0.000 0.850 16 R CA 0.379 56.478 56.100 -0.002 0.000 1.796 16 R CB -0.473 29.827 30.300 0.000 0.000 1.710 16 R HN 1.079 nan 8.270 nan 0.000 0.923 17 K N 3.293 123.690 120.400 -0.005 0.000 2.159 17 K HA 0.494 4.814 4.320 -0.000 0.000 0.266 17 K C -0.823 175.774 176.600 -0.005 0.000 0.975 17 K CA -1.094 55.189 56.287 -0.007 0.000 0.865 17 K CB 1.534 34.027 32.500 -0.011 0.000 1.087 17 K HN 0.195 nan 8.250 nan 0.000 0.446 18 K N 1.508 121.905 120.400 -0.004 0.000 2.267 18 K HA 0.094 4.414 4.320 -0.000 0.000 0.282 18 K C -0.412 176.185 176.600 -0.006 0.000 1.078 18 K CA -0.146 56.142 56.287 0.000 0.000 0.903 18 K CB 1.445 33.948 32.500 0.005 0.000 1.111 18 K HN 0.648 nan 8.250 nan 0.000 0.475 19 S N 3.193 118.889 115.700 -0.006 0.000 3.452 19 S HA -0.132 4.338 4.470 -0.000 0.000 0.410 19 S C 1.127 175.713 174.600 -0.023 0.000 1.076 19 S CA 0.269 58.460 58.200 -0.016 0.000 1.538 19 S CB -0.259 62.935 63.200 -0.009 0.000 1.006 19 S HN 0.550 nan 8.310 nan 0.000 0.576 20 K N 3.028 123.404 120.400 -0.041 0.000 2.520 20 K HA -0.062 4.258 4.320 -0.000 0.000 0.197 20 K C -0.186 176.353 176.600 -0.101 0.000 1.044 20 K CA 0.784 57.036 56.287 -0.059 0.000 0.938 20 K CB 0.087 32.547 32.500 -0.066 0.000 0.767 20 K HN 0.481 nan 8.250 nan 0.000 0.481 21 V N 1.588 121.444 119.914 -0.098 0.000 2.568 21 V HA 0.142 4.261 4.120 -0.000 0.000 0.276 21 V C -2.565 173.525 176.094 -0.007 0.000 1.002 21 V CA -1.171 61.033 62.300 -0.160 0.000 0.879 21 V CB 1.773 33.431 31.823 -0.275 0.000 1.040 21 V HN -0.041 nan 8.190 nan 0.000 0.457 22 P HA 0.121 nan 4.420 nan 0.000 0.237 22 P C 1.011 178.374 177.300 0.106 0.000 1.701 22 P CA 0.143 63.293 63.100 0.083 0.000 0.955 22 P CB 0.174 31.933 31.700 0.100 0.000 1.937 23 A N 1.738 124.654 122.820 0.159 0.000 2.265 23 A HA -0.018 4.302 4.320 -0.000 0.000 0.203 23 A C 0.368 177.932 177.584 -0.033 0.000 1.285 23 A CA 0.299 52.446 52.037 0.183 0.000 0.839 23 A CB -1.061 17.977 19.000 0.062 0.000 0.758 23 A HN 0.296 nan 8.150 nan 0.000 0.502 24 L N -1.810 119.317 121.223 -0.158 0.000 2.277 24 L HA -0.168 4.172 4.340 -0.000 0.000 0.461 24 L C 0.648 177.447 176.870 -0.119 0.000 1.003 24 L CA 1.116 55.798 54.840 -0.264 0.000 1.248 24 L CB -2.120 39.713 42.059 -0.376 0.000 1.025 24 L HN 0.708 nan 8.230 nan 0.000 0.523 25 K N 1.977 122.323 120.400 -0.089 0.000 3.419 25 K HA -0.198 4.122 4.320 -0.000 0.000 0.272 25 K C 1.154 177.739 176.600 -0.025 0.000 0.973 25 K CA 1.220 57.486 56.287 -0.035 0.000 0.749 25 K CB -1.207 31.284 32.500 -0.016 0.000 1.403 25 K HN 1.690 nan 8.250 nan 0.000 0.456 26 G N -0.162 108.620 108.800 -0.029 0.000 2.467 26 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.302 26 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.302 26 G C 0.190 175.072 174.900 -0.031 0.000 0.930 26 G CA 0.854 45.937 45.100 -0.028 0.000 1.008 26 G HN 0.833 nan 8.290 nan 0.000 0.512 27 A N 0.326 123.124 122.820 -0.036 0.000 2.301 27 A HA 0.813 5.133 4.320 -0.000 0.000 0.312 27 A C -0.202 177.325 177.584 -0.096 0.000 1.182 27 A CA -1.065 50.953 52.037 -0.031 0.000 0.826 27 A CB 1.317 20.318 19.000 0.002 0.000 1.134 27 A HN 0.162 nan 8.150 nan 0.000 0.501 28 P HA 0.129 nan 4.420 nan 0.000 0.236 28 P C -0.406 176.344 177.300 -0.916 0.000 1.177 28 P CA 0.917 63.761 63.100 -0.425 0.000 0.773 28 P CB 0.045 31.593 31.700 -0.254 0.000 0.878 29 F N -1.524 118.442 119.950 0.025 0.000 3.215 29 F HA 0.622 5.149 4.527 -0.000 0.000 0.326 29 F C -0.280 175.539 175.800 0.032 0.000 1.189 29 F CA -0.925 57.093 58.000 0.030 0.000 0.905 29 F CB 0.837 39.844 39.000 0.013 0.000 1.485 29 F HN -0.431 nan 8.300 nan 0.000 0.508 30 R N 0.685 121.360 120.500 0.291 0.000 4.287 30 R HA 0.297 4.637 4.340 -0.000 0.000 0.240 30 R C -1.769 174.637 176.300 0.176 0.000 1.008 30 R CA -0.617 55.584 56.100 0.169 0.000 1.248 30 R CB 1.257 31.605 30.300 0.081 0.000 1.227 30 R HN 0.710 nan 8.270 nan 0.000 0.590 31 R N 2.113 122.728 120.500 0.191 0.000 2.410 31 R HA 0.730 5.070 4.340 -0.000 0.000 0.288 31 R C -0.592 175.788 176.300 0.132 0.000 1.051 31 R CA 0.238 56.484 56.100 0.244 0.000 1.021 31 R CB 1.203 31.651 30.300 0.246 0.000 1.032 31 R HN 0.727 nan 8.270 nan 0.000 0.481 32 G N 1.297 110.174 108.800 0.128 0.000 2.687 32 G HA2 0.512 4.472 3.960 -0.000 0.000 0.291 32 G HA3 0.512 4.472 3.960 -0.000 0.000 0.291 32 G C -1.741 173.201 174.900 0.070 0.000 1.420 32 G CA -0.569 44.575 45.100 0.075 0.000 0.796 32 G HN 0.470 nan 8.290 nan 0.000 0.485 33 V N -0.676 119.271 119.914 0.054 0.000 2.656 33 V HA 0.375 4.495 4.120 -0.000 0.000 0.307 33 V C -0.178 175.956 176.094 0.067 0.000 1.051 33 V CA -0.861 61.476 62.300 0.061 0.000 0.893 33 V CB 1.582 33.434 31.823 0.049 0.000 0.999 33 V HN 0.944 nan 8.190 nan 0.000 0.426 34 C N 3.203 122.548 119.300 0.075 0.000 2.555 34 C HA 0.347 4.807 4.460 -0.000 0.000 0.385 34 C C 1.964 176.990 174.990 0.062 0.000 1.296 34 C CA 0.355 59.407 59.018 0.057 0.000 1.757 34 C CB -0.193 27.576 27.740 0.048 0.000 2.445 34 C HN 1.085 nan 8.230 nan 0.000 0.571 35 T N 0.080 114.658 114.554 0.040 0.000 3.037 35 T HA 0.191 4.541 4.350 -0.000 0.000 0.252 35 T C 0.328 175.017 174.700 -0.017 0.000 1.073 35 T CA 0.367 62.484 62.100 0.028 0.000 1.091 35 T CB 0.076 68.964 68.868 0.033 0.000 0.935 35 T HN 0.437 nan 8.240 nan 0.000 0.488 36 V N 0.609 120.517 119.914 -0.011 0.000 3.012 36 V HA 0.596 4.716 4.120 -0.000 0.000 0.307 36 V C -1.135 174.953 176.094 -0.009 0.000 1.166 36 V CA -0.979 61.310 62.300 -0.018 0.000 0.974 36 V CB 2.620 34.437 31.823 -0.011 0.000 1.040 36 V HN 0.083 nan 8.190 nan 0.000 0.428 37 V N 3.904 123.815 119.914 -0.004 0.000 2.467 37 V HA 0.426 4.546 4.120 -0.000 0.000 0.260 37 V C 0.127 176.235 176.094 0.023 0.000 0.963 37 V CA -0.322 61.990 62.300 0.020 0.000 0.856 37 V CB 0.912 32.777 31.823 0.070 0.000 1.087 37 V HN 0.871 nan 8.190 nan 0.000 0.467 38 R N 1.418 121.917 120.500 -0.001 0.000 2.740 38 R HA 0.804 5.144 4.340 -0.000 0.000 0.223 38 R C 0.000 176.296 176.300 -0.007 0.000 1.362 38 R CA 0.128 56.228 56.100 0.000 0.000 1.069 38 R CB 1.849 32.147 30.300 -0.004 0.000 1.739 38 R HN 0.591 nan 8.270 nan 0.000 0.533 39 T N -1.381 113.171 114.554 -0.003 0.000 2.906 39 T HA 0.573 4.923 4.350 -0.000 0.000 0.295 39 T C -0.711 173.991 174.700 0.003 0.000 1.061 39 T CA -0.606 61.491 62.100 -0.005 0.000 1.000 39 T CB 1.536 70.409 68.868 0.008 0.000 1.103 39 T HN 0.486 nan 8.240 nan 0.000 0.486 40 V N -0.794 119.126 119.914 0.011 0.000 3.147 40 V HA 0.880 5.000 4.120 -0.000 0.000 0.306 40 V C -0.037 176.074 176.094 0.028 0.000 1.209 40 V CA -0.570 61.742 62.300 0.019 0.000 1.023 40 V CB 1.297 33.134 31.823 0.022 0.000 1.059 40 V HN 1.268 nan 8.190 nan 0.000 0.435 41 T N 3.202 117.771 114.554 0.024 0.000 2.889 41 T HA 0.633 4.983 4.350 -0.000 0.000 0.291 41 T C -1.850 172.866 174.700 0.028 0.000 0.995 41 T CA -1.109 61.006 62.100 0.025 0.000 1.092 41 T CB 1.224 70.103 68.868 0.019 0.000 0.954 41 T HN 0.966 nan 8.240 nan 0.000 0.506 42 P HA 0.287 nan 4.420 nan 0.000 0.276 42 P C 0.229 177.539 177.300 0.017 0.000 1.261 42 P CA -0.741 62.374 63.100 0.026 0.000 0.800 42 P CB 1.226 32.944 31.700 0.029 0.000 1.066 43 K N 0.779 121.186 120.400 0.013 0.000 2.613 43 K HA 0.020 4.340 4.320 -0.000 0.000 0.186 43 K C 1.022 177.627 176.600 0.007 0.000 1.126 43 K CA 0.060 56.352 56.287 0.008 0.000 1.230 43 K CB -0.395 32.108 32.500 0.005 0.000 1.713 43 K HN 0.224 nan 8.250 nan 0.000 0.491 44 K N 0.561 120.964 120.400 0.005 0.000 2.171 44 K HA -0.096 4.224 4.320 -0.000 0.000 0.248 44 K C -1.736 174.867 176.600 0.006 0.000 1.068 44 K CA 0.345 56.635 56.287 0.004 0.000 0.777 44 K CB -0.362 32.139 32.500 0.002 0.000 1.061 44 K HN 0.416 nan 8.250 nan 0.000 0.535 45 P HA -0.246 nan 4.420 nan 0.000 0.227 45 P C -0.759 176.546 177.300 0.009 0.000 1.142 45 P CA 1.361 64.465 63.100 0.006 0.000 0.782 45 P CB -0.408 31.295 31.700 0.005 0.000 0.769 46 N N -0.690 118.016 118.700 0.010 0.000 2.472 46 N HA 0.367 5.107 4.740 -0.000 0.000 0.289 46 N C -0.530 174.990 175.510 0.017 0.000 1.156 46 N CA -0.465 52.593 53.050 0.014 0.000 0.940 46 N CB 1.105 39.601 38.487 0.015 0.000 1.200 46 N HN -0.161 nan 8.380 nan 0.000 0.511 47 S N 0.176 115.888 115.700 0.020 0.000 2.572 47 S HA 0.791 5.261 4.470 -0.000 0.000 0.274 47 S C -1.480 173.136 174.600 0.027 0.000 1.150 47 S CA -0.294 57.919 58.200 0.021 0.000 0.944 47 S CB 1.147 64.357 63.200 0.017 0.000 1.071 47 S HN 0.819 nan 8.310 nan 0.000 0.479 48 A N 3.195 126.033 122.820 0.030 0.000 2.375 48 A HA 0.593 4.913 4.320 -0.000 0.000 0.299 48 A C -2.426 175.179 177.584 0.036 0.000 1.044 48 A CA -0.581 51.478 52.037 0.036 0.000 0.585 48 A CB 0.334 19.363 19.000 0.049 0.000 1.438 48 A HN 0.760 nan 8.150 nan 0.000 0.574 49 L N 1.202 122.448 121.223 0.039 0.000 2.488 49 L HA 0.443 4.783 4.340 -0.000 0.000 0.250 49 L C 0.242 177.133 176.870 0.034 0.000 1.280 49 L CA -0.089 54.770 54.840 0.032 0.000 0.929 49 L CB 0.060 42.133 42.059 0.024 0.000 1.200 49 L HN 0.750 nan 8.230 nan 0.000 0.495 50 R N 1.131 121.662 120.500 0.051 0.000 2.738 50 R HA 0.399 4.739 4.340 -0.000 0.000 0.275 50 R C -0.035 176.231 176.300 -0.057 0.000 1.121 50 R CA -0.115 56.020 56.100 0.058 0.000 1.207 50 R CB 0.543 30.965 30.300 0.204 0.000 1.141 50 R HN 0.092 nan 8.270 nan 0.000 0.571 51 K N -0.351 119.897 120.400 -0.254 0.000 2.259 51 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 51 K C -1.153 175.218 176.600 -0.382 0.000 0.936 51 K CA -0.559 55.539 56.287 -0.313 0.000 0.810 51 K CB 2.006 34.257 32.500 -0.414 0.000 1.143 51 K HN 0.240 nan 8.250 nan 0.000 0.427 52 V N 0.385 120.169 119.914 -0.217 0.000 3.114 52 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 52 V C -1.221 174.807 176.094 -0.110 0.000 1.168 52 V CA -1.129 61.083 62.300 -0.145 0.000 1.015 52 V CB 2.211 34.007 31.823 -0.045 0.000 1.050 52 V HN 0.818 nan 8.190 nan 0.000 0.433 53 A N 1.829 124.605 122.820 -0.073 0.000 2.475 53 A HA 0.797 5.117 4.320 -0.000 0.000 0.301 53 A C -0.990 176.586 177.584 -0.014 0.000 1.059 53 A CA -0.714 51.298 52.037 -0.041 0.000 0.710 53 A CB 1.909 20.882 19.000 -0.045 0.000 1.288 53 A HN 0.700 nan 8.150 nan 0.000 0.408 54 K N 1.186 121.583 120.400 -0.004 0.000 2.156 54 K HA 0.672 4.992 4.320 -0.000 0.000 0.271 54 K C -1.262 175.343 176.600 0.008 0.000 0.995 54 K CA -0.302 55.986 56.287 0.002 0.000 0.890 54 K CB 1.355 33.858 32.500 0.004 0.000 1.073 54 K HN 0.493 nan 8.250 nan 0.000 0.454 55 V N 3.166 123.083 119.914 0.004 0.000 2.876 55 V HA 0.384 4.504 4.120 -0.000 0.000 0.312 55 V C -0.712 175.394 176.094 0.019 0.000 1.085 55 V CA -1.025 61.283 62.300 0.014 0.000 0.945 55 V CB 1.884 33.711 31.823 0.007 0.000 1.017 55 V HN 0.680 nan 8.190 nan 0.000 0.428 56 R N 3.329 123.848 120.500 0.032 0.000 2.369 56 R HA 0.490 4.830 4.340 -0.000 0.000 0.310 56 R C -0.507 175.818 176.300 0.041 0.000 1.141 56 R CA -0.298 55.824 56.100 0.037 0.000 1.116 56 R CB -0.153 30.168 30.300 0.035 0.000 1.135 56 R HN 0.539 nan 8.270 nan 0.000 0.529 57 L N 1.451 122.704 121.223 0.049 0.000 2.470 57 L HA 0.140 4.479 4.340 -0.000 0.000 0.243 57 L C 1.881 178.783 176.870 0.054 0.000 1.227 57 L CA 0.548 55.414 54.840 0.043 0.000 0.824 57 L CB 0.420 42.488 42.059 0.014 0.000 1.175 57 L HN 0.742 nan 8.230 nan 0.000 0.503 58 T N -3.678 110.904 114.554 0.047 0.000 2.942 58 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 58 T C 1.370 176.105 174.700 0.059 0.000 1.062 58 T CA 0.817 62.944 62.100 0.045 0.000 1.139 58 T CB -0.359 68.534 68.868 0.042 0.000 0.883 58 T HN 0.583 nan 8.240 nan 0.000 0.468 59 S N 1.215 116.953 115.700 0.062 0.000 2.894 59 S HA 0.338 4.808 4.470 -0.000 0.000 0.231 59 S C 1.776 176.524 174.600 0.247 0.000 0.971 59 S CA 0.097 58.359 58.200 0.104 0.000 1.005 59 S CB -1.494 61.693 63.200 -0.021 0.000 0.799 59 S HN 1.153 nan 8.310 nan 0.000 0.527 60 G N -0.069 108.823 108.800 0.154 0.000 2.269 60 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.277 60 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.277 60 G C -0.076 174.901 174.900 0.127 0.000 1.008 60 G CA 0.779 45.948 45.100 0.115 0.000 0.774 60 G HN 0.602 nan 8.290 nan 0.000 0.511 61 Y N -0.704 119.579 120.300 -0.028 0.000 2.496 61 Y HA 0.628 5.178 4.550 -0.000 0.000 0.325 61 Y C 0.723 176.594 175.900 -0.049 0.000 1.271 61 Y CA -0.870 57.204 58.100 -0.043 0.000 1.368 61 Y CB 1.305 39.723 38.460 -0.071 0.000 1.415 61 Y HN 0.149 nan 8.280 nan 0.000 0.527 62 E N 0.986 121.250 120.200 0.108 0.000 2.432 62 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 62 E C -2.047 174.570 176.600 0.028 0.000 0.937 62 E CA -0.426 55.995 56.400 0.036 0.000 0.812 62 E CB 0.632 30.329 29.700 -0.004 0.000 1.377 62 E HN 0.443 nan 8.360 nan 0.000 0.399 63 V N 0.645 120.550 119.914 -0.015 0.000 3.102 63 V HA 0.829 4.948 4.120 -0.000 0.000 0.312 63 V C -0.148 175.927 176.094 -0.033 0.000 1.135 63 V CA -0.554 61.715 62.300 -0.052 0.000 1.022 63 V CB 1.733 33.408 31.823 -0.246 0.000 1.056 63 V HN 0.600 nan 8.190 nan 0.000 0.436 64 T N 0.030 114.592 114.554 0.014 0.000 2.795 64 T HA 0.882 5.232 4.350 -0.000 0.000 0.282 64 T C -0.120 174.619 174.700 0.065 0.000 0.980 64 T CA 0.122 62.242 62.100 0.032 0.000 1.012 64 T CB 1.125 70.018 68.868 0.041 0.000 0.936 64 T HN 1.818 nan 8.240 nan 0.000 0.457 65 A N 2.821 125.664 122.820 0.039 0.000 2.384 65 A HA 0.713 5.033 4.320 -0.000 0.000 0.312 65 A C -1.287 176.307 177.584 0.016 0.000 1.113 65 A CA -1.058 51.014 52.037 0.058 0.000 0.779 65 A CB 1.152 20.192 19.000 0.067 0.000 1.307 65 A HN 0.915 nan 8.150 nan 0.000 0.436 66 Y N 0.619 120.830 120.300 -0.148 0.000 2.320 66 Y HA 0.610 5.160 4.550 -0.000 0.000 0.324 66 Y C -0.175 175.676 175.900 -0.082 0.000 1.190 66 Y CA -0.445 57.556 58.100 -0.164 0.000 1.215 66 Y CB 0.999 39.251 38.460 -0.346 0.000 1.221 66 Y HN 0.471 nan 8.280 nan 0.000 0.486 67 I N 8.307 128.427 120.570 -0.750 0.000 2.479 67 I HA 0.283 4.452 4.170 -0.000 0.000 0.279 67 I C -2.336 173.475 176.117 -0.511 0.000 1.102 67 I CA -1.966 59.019 61.300 -0.525 0.000 1.196 67 I CB 0.262 37.849 38.000 -0.688 0.000 1.427 67 I HN 0.460 nan 8.210 nan 0.000 0.503 68 P HA 0.190 nan 4.420 nan 0.000 0.271 68 P C 0.515 177.688 177.300 -0.212 0.000 1.233 68 P CA 0.474 63.604 63.100 0.050 0.000 0.795 68 P CB 0.531 32.193 31.700 -0.064 0.000 0.936 69 G N -0.012 108.612 108.800 -0.294 0.000 2.566 69 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.599 69 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.599 69 G C -1.041 173.848 174.900 -0.018 0.000 1.292 69 G CA -0.655 44.324 45.100 -0.202 0.000 0.922 69 G HN 0.550 nan 8.290 nan 0.000 0.514 70 E N 0.722 120.945 120.200 0.040 0.000 2.261 70 E HA 0.542 4.892 4.350 -0.000 0.000 0.239 70 E C 0.605 177.236 176.600 0.051 0.000 0.991 70 E CA 1.213 57.648 56.400 0.058 0.000 0.847 70 E CB 0.014 29.759 29.700 0.076 0.000 1.223 70 E HN 2.294 nan 8.360 nan 0.000 0.446 71 G N 3.009 111.844 108.800 0.058 0.000 2.722 71 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 71 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 71 G C -0.447 174.526 174.900 0.122 0.000 1.282 71 G CA -0.242 44.907 45.100 0.082 0.000 0.817 71 G HN 0.620 nan 8.290 nan 0.000 0.605 72 H N -0.013 119.031 119.070 -0.042 0.000 3.889 72 H HA 0.774 5.330 4.556 -0.000 0.000 0.351 72 H C 0.516 175.830 175.328 -0.025 0.000 1.657 72 H CA -0.109 55.915 56.048 -0.039 0.000 1.319 72 H CB 1.207 30.933 29.762 -0.060 0.000 1.314 72 H HN 1.115 nan 8.280 nan 0.000 0.771 73 N N 0.230 118.907 118.700 -0.038 0.000 2.498 73 N HA 0.119 4.859 4.740 -0.000 0.000 0.272 73 N C -1.358 174.160 175.510 0.013 0.000 1.534 73 N CA -0.197 52.791 53.050 -0.103 0.000 0.873 73 N CB -0.296 38.177 38.487 -0.024 0.000 1.415 73 N HN 0.401 nan 8.380 nan 0.000 0.496 74 L N 1.144 122.477 121.223 0.184 0.000 2.272 74 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 74 L C 0.159 177.093 176.870 0.106 0.000 1.032 74 L CA -0.458 54.500 54.840 0.196 0.000 0.810 74 L CB 1.475 43.687 42.059 0.254 0.000 1.205 74 L HN 0.040 nan 8.230 nan 0.000 0.422 75 Q N 1.582 121.413 119.800 0.051 0.000 2.240 75 Q HA 0.344 4.684 4.340 -0.000 0.000 0.260 75 Q C -0.549 175.454 176.000 0.005 0.000 1.018 75 Q CA -0.891 54.919 55.803 0.012 0.000 0.898 75 Q CB 2.090 30.824 28.738 -0.005 0.000 1.301 75 Q HN 0.475 nan 8.270 nan 0.000 0.469 76 E N 0.656 120.819 120.200 -0.062 0.000 2.413 76 E HA -0.094 4.256 4.350 -0.000 0.000 0.263 76 E C -0.918 175.632 176.600 -0.085 0.000 1.015 76 E CA 0.375 56.698 56.400 -0.129 0.000 0.916 76 E CB 0.162 29.692 29.700 -0.284 0.000 0.947 76 E HN 0.706 nan 8.360 nan 0.000 0.440 77 H N 0.360 119.438 119.070 0.013 0.000 3.011 77 H HA -0.122 4.434 4.556 -0.000 0.000 0.279 77 H C -1.063 174.273 175.328 0.013 0.000 1.286 77 H CA 0.269 56.322 56.048 0.009 0.000 1.135 77 H CB -1.341 28.423 29.762 0.004 0.000 1.309 77 H HN 0.227 nan 8.280 nan 0.000 0.393 78 S N 1.040 116.817 115.700 0.129 0.000 2.552 78 S HA 0.457 4.927 4.470 -0.000 0.000 0.314 78 S C 0.287 174.939 174.600 0.087 0.000 1.099 78 S CA -0.721 57.535 58.200 0.094 0.000 1.070 78 S CB 1.008 64.259 63.200 0.085 0.000 0.998 78 S HN 0.291 nan 8.310 nan 0.000 0.474 79 V N 5.312 125.269 119.914 0.072 0.000 2.655 79 V HA 0.394 4.514 4.120 -0.000 0.000 0.300 79 V C 0.249 176.456 176.094 0.188 0.000 1.044 79 V CA -0.050 62.296 62.300 0.077 0.000 1.095 79 V CB 0.755 32.557 31.823 -0.035 0.000 0.952 79 V HN 0.674 nan 8.190 nan 0.000 0.485 80 V N 4.646 124.704 119.914 0.241 0.000 3.181 80 V HA 0.521 4.641 4.120 -0.000 0.000 0.308 80 V C -0.597 175.661 176.094 0.274 0.000 1.214 80 V CA -0.751 61.694 62.300 0.243 0.000 1.053 80 V CB 2.443 34.339 31.823 0.122 0.000 1.069 80 V HN 0.735 nan 8.190 nan 0.000 0.441 81 L N 2.489 123.760 121.223 0.080 0.000 2.341 81 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 81 L C -1.207 175.724 176.870 0.101 0.000 1.005 81 L CA -0.606 54.243 54.840 0.016 0.000 0.818 81 L CB 1.507 43.392 42.059 -0.290 0.000 1.259 81 L HN 0.463 nan 8.230 nan 0.000 0.418 82 I N 4.262 124.940 120.570 0.180 0.000 2.499 82 I HA 0.299 4.469 4.170 -0.000 0.000 0.296 82 I C 0.792 177.131 176.117 0.370 0.000 0.992 82 I CA 0.145 61.580 61.300 0.224 0.000 1.297 82 I CB 1.626 39.717 38.000 0.152 0.000 1.410 82 I HN 0.776 nan 8.210 nan 0.000 0.507 83 R N 2.613 123.309 120.500 0.327 0.000 2.412 83 R HA 0.239 4.579 4.340 -0.000 0.000 0.212 83 R C 0.304 176.661 176.300 0.094 0.000 0.878 83 R CA 0.691 56.960 56.100 0.282 0.000 1.022 83 R CB 0.694 31.198 30.300 0.340 0.000 1.265 83 R HN 0.892 nan 8.270 nan 0.000 0.620 84 G N -0.027 108.883 108.800 0.183 0.000 3.316 84 G HA2 0.024 3.984 3.960 -0.000 0.000 0.445 84 G HA3 0.024 3.984 3.960 -0.000 0.000 0.445 84 G C -0.256 174.630 174.900 -0.023 0.000 1.002 84 G CA -0.092 45.014 45.100 0.011 0.000 0.818 84 G HN 0.621 nan 8.290 nan 0.000 0.404 85 G N 2.023 110.823 108.800 0.000 0.000 2.020 85 G HA2 0.709 4.669 3.960 -0.000 0.000 0.304 85 G HA3 0.709 4.669 3.960 -0.000 0.000 0.304 85 G C -0.152 174.801 174.900 0.088 0.000 1.500 85 G CA 0.087 45.246 45.100 0.098 0.000 1.120 85 G HN 1.667 nan 8.290 nan 0.000 0.555 86 R N 0.177 120.642 120.500 -0.058 0.000 2.698 86 R HA 0.416 4.756 4.340 -0.000 0.000 0.266 86 R C -0.535 175.738 176.300 -0.046 0.000 1.026 86 R CA -0.284 55.762 56.100 -0.090 0.000 1.102 86 R CB 0.750 30.994 30.300 -0.093 0.000 0.978 86 R HN 0.227 nan 8.270 nan 0.000 0.436 87 V N 3.891 123.737 119.914 -0.114 0.000 2.220 87 V HA 0.098 4.218 4.120 -0.000 0.000 0.265 87 V C 1.073 177.116 176.094 -0.086 0.000 1.078 87 V CA -0.543 61.673 62.300 -0.140 0.000 0.872 87 V CB 0.207 31.858 31.823 -0.285 0.000 1.121 87 V HN 0.968 nan 8.190 nan 0.000 0.460 88 K N 3.969 124.334 120.400 -0.058 0.000 2.108 88 K HA -0.320 4.000 4.320 -0.000 0.000 0.217 88 K C 1.135 177.718 176.600 -0.029 0.000 0.846 88 K CA 2.969 59.233 56.287 -0.039 0.000 1.014 88 K CB -0.688 31.792 32.500 -0.034 0.000 0.896 88 K HN 0.630 nan 8.250 nan 0.000 0.552 89 D N 0.236 120.621 120.400 -0.026 0.000 2.369 89 D HA -0.180 4.460 4.640 -0.000 0.000 0.244 89 D C 0.336 176.635 176.300 -0.001 0.000 1.265 89 D CA 2.177 56.172 54.000 -0.008 0.000 1.065 89 D CB -0.665 40.136 40.800 0.002 0.000 1.689 89 D HN 0.501 nan 8.370 nan 0.000 0.583 90 L N 0.428 121.657 121.223 0.010 0.000 2.791 90 L HA 0.183 4.523 4.340 -0.000 0.000 0.276 90 L C -2.209 174.667 176.870 0.009 0.000 1.136 90 L CA -1.151 53.701 54.840 0.019 0.000 1.008 90 L CB -0.974 41.110 42.059 0.041 0.000 1.348 90 L HN -0.099 nan 8.230 nan 0.000 0.476 91 P HA 0.221 nan 4.420 nan 0.000 0.272 91 P C 1.042 178.352 177.300 0.017 0.000 1.223 91 P CA 0.649 63.753 63.100 0.007 0.000 0.784 91 P CB 1.375 33.079 31.700 0.007 0.000 0.923 92 G N 0.225 109.038 108.800 0.022 0.000 2.659 92 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.212 92 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.212 92 G C -0.092 174.848 174.900 0.066 0.000 1.226 92 G CA -0.080 45.047 45.100 0.045 0.000 0.739 92 G HN 0.538 nan 8.290 nan 0.000 0.528 93 V N 2.101 122.043 119.914 0.046 0.000 2.409 93 V HA 0.419 4.539 4.120 -0.000 0.000 0.270 93 V C 1.310 177.400 176.094 -0.008 0.000 1.019 93 V CA 1.090 63.421 62.300 0.051 0.000 1.066 93 V CB 0.717 32.554 31.823 0.023 0.000 1.021 93 V HN 0.480 nan 8.190 nan 0.000 0.476 94 R N 3.054 123.568 120.500 0.022 0.000 2.596 94 R HA 0.312 4.652 4.340 -0.000 0.000 0.369 94 R C -1.117 174.902 176.300 -0.469 0.000 1.042 94 R CA -0.099 55.857 56.100 -0.239 0.000 1.120 94 R CB 0.696 30.780 30.300 -0.361 0.000 1.353 94 R HN 0.674 nan 8.270 nan 0.000 0.564 95 Y N -0.908 119.361 120.300 -0.051 0.000 2.386 95 Y HA 0.360 4.910 4.550 -0.000 0.000 0.334 95 Y C -0.137 175.747 175.900 -0.026 0.000 1.002 95 Y CA -1.168 56.930 58.100 -0.004 0.000 1.068 95 Y CB 1.214 39.681 38.460 0.011 0.000 1.203 95 Y HN -0.037 nan 8.280 nan 0.000 0.443 96 H N 1.962 121.140 119.070 0.181 0.000 2.483 96 H HA 0.574 5.130 4.556 -0.000 0.000 0.338 96 H C -0.245 175.176 175.328 0.156 0.000 1.152 96 H CA -0.446 55.702 56.048 0.167 0.000 1.264 96 H CB 1.276 31.109 29.762 0.118 0.000 1.510 96 H HN 0.566 nan 8.280 nan 0.000 0.530 97 I N 1.364 122.086 120.570 0.255 0.000 2.797 97 I HA 0.131 4.301 4.170 -0.000 0.000 0.310 97 I C -0.317 175.877 176.117 0.129 0.000 0.990 97 I CA -0.788 60.601 61.300 0.148 0.000 1.228 97 I CB 1.323 39.362 38.000 0.065 0.000 1.406 97 I HN 0.222 nan 8.210 nan 0.000 0.534 98 V N 5.085 125.036 119.914 0.061 0.000 2.277 98 V HA 0.261 4.380 4.120 -0.000 0.000 0.269 98 V C 0.150 176.234 176.094 -0.017 0.000 1.036 98 V CA -0.850 61.459 62.300 0.015 0.000 0.821 98 V CB 0.480 32.260 31.823 -0.072 0.000 1.052 98 V HN 0.560 nan 8.190 nan 0.000 0.462 99 R N 3.689 124.189 120.500 0.001 0.000 2.446 99 R HA 0.331 4.671 4.340 -0.000 0.000 0.325 99 R C 1.240 177.543 176.300 0.005 0.000 0.997 99 R CA 0.812 56.913 56.100 0.001 0.000 1.010 99 R CB 0.038 30.335 30.300 -0.005 0.000 0.946 99 R HN 1.071 nan 8.270 nan 0.000 0.422 100 G N 1.122 109.916 108.800 -0.010 0.000 2.318 100 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.172 100 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.172 100 G C -0.265 174.599 174.900 -0.061 0.000 1.002 100 G CA -0.350 44.738 45.100 -0.019 0.000 0.697 100 G HN 0.391 nan 8.290 nan 0.000 0.483 101 V N 1.178 121.025 119.914 -0.112 0.000 2.628 101 V HA 0.753 4.872 4.120 -0.000 0.000 0.306 101 V C 0.972 176.998 176.094 -0.113 0.000 1.045 101 V CA -0.530 61.633 62.300 -0.229 0.000 0.905 101 V CB 0.905 32.434 31.823 -0.490 0.000 0.997 101 V HN 0.507 nan 8.190 nan 0.000 0.436 102 Y N 0.607 120.900 120.300 -0.012 0.000 2.887 102 Y HA -0.380 4.170 4.550 -0.000 0.000 0.467 102 Y C 1.506 177.410 175.900 0.007 0.000 1.191 102 Y CA 0.747 58.846 58.100 -0.002 0.000 2.539 102 Y CB -0.793 37.668 38.460 0.001 0.000 1.225 102 Y HN 0.607 nan 8.280 nan 0.000 0.630 103 D N 1.248 121.782 120.400 0.224 0.000 2.363 103 D HA 0.150 4.790 4.640 -0.000 0.000 0.220 103 D C 0.421 176.780 176.300 0.099 0.000 0.994 103 D CA 0.982 55.055 54.000 0.121 0.000 0.890 103 D CB -0.155 40.702 40.800 0.096 0.000 0.906 103 D HN 0.429 nan 8.370 nan 0.000 0.530 104 A N 1.227 124.107 122.820 0.100 0.000 2.410 104 A HA 0.494 4.814 4.320 -0.000 0.000 0.292 104 A C 0.808 178.420 177.584 0.047 0.000 1.232 104 A CA -0.344 51.731 52.037 0.064 0.000 0.893 104 A CB 0.183 19.206 19.000 0.039 0.000 1.131 104 A HN 0.144 nan 8.150 nan 0.000 0.530 105 A N 2.684 125.535 122.820 0.052 0.000 2.251 105 A HA 0.620 4.940 4.320 -0.000 0.000 0.277 105 A C 0.874 178.481 177.584 0.038 0.000 1.313 105 A CA 0.331 52.393 52.037 0.042 0.000 0.813 105 A CB -0.196 18.829 19.000 0.041 0.000 1.210 105 A HN 1.618 nan 8.150 nan 0.000 0.509 106 G N -2.101 106.723 108.800 0.040 0.000 2.448 106 G HA2 0.515 4.475 3.960 -0.000 0.000 0.324 106 G HA3 0.515 4.475 3.960 -0.000 0.000 0.324 106 G C -0.741 174.195 174.900 0.060 0.000 1.203 106 G CA -0.508 44.621 45.100 0.050 0.000 0.954 106 G HN 0.774 nan 8.290 nan 0.000 0.480 107 V N 2.313 122.277 119.914 0.084 0.000 2.458 107 V HA 0.009 4.129 4.120 -0.000 0.000 0.287 107 V C 0.809 176.953 176.094 0.082 0.000 1.009 107 V CA 0.253 62.609 62.300 0.095 0.000 1.091 107 V CB -0.147 31.774 31.823 0.164 0.000 0.960 107 V HN 0.594 nan 8.190 nan 0.000 0.476 108 K N 3.323 123.758 120.400 0.059 0.000 2.202 108 K HA 0.213 4.533 4.320 -0.000 0.000 0.264 108 K C 0.683 177.310 176.600 0.045 0.000 1.010 108 K CA -0.242 56.072 56.287 0.045 0.000 0.940 108 K CB 0.259 32.779 32.500 0.032 0.000 0.983 108 K HN 0.750 nan 8.250 nan 0.000 0.475 109 D N -0.029 120.391 120.400 0.034 0.000 3.068 109 D HA -0.219 4.421 4.640 -0.000 0.000 0.219 109 D C -0.132 176.187 176.300 0.031 0.000 1.175 109 D CA 1.111 55.127 54.000 0.028 0.000 0.942 109 D CB -0.584 40.230 40.800 0.024 0.000 1.127 109 D HN 0.356 nan 8.370 nan 0.000 0.404 110 R N 0.793 121.321 120.500 0.046 0.000 2.734 110 R HA 0.225 4.565 4.340 -0.000 0.000 0.266 110 R C 0.952 177.261 176.300 0.015 0.000 1.044 110 R CA 0.769 56.898 56.100 0.048 0.000 1.128 110 R CB 0.516 30.869 30.300 0.088 0.000 1.010 110 R HN 0.150 nan 8.270 nan 0.000 0.461 111 K N 1.506 121.903 120.400 -0.006 0.000 2.603 111 K HA 0.142 4.462 4.320 -0.000 0.000 0.205 111 K C 0.928 177.504 176.600 -0.041 0.000 1.500 111 K CA -0.283 55.993 56.287 -0.018 0.000 1.059 111 K CB 0.463 32.958 32.500 -0.008 0.000 1.416 111 K HN 0.339 nan 8.250 nan 0.000 0.562 112 K N 1.469 121.835 120.400 -0.058 0.000 2.027 112 K HA 0.144 4.464 4.320 -0.000 0.000 0.215 112 K C 0.506 177.032 176.600 -0.123 0.000 1.027 112 K CA 0.733 56.974 56.287 -0.077 0.000 0.967 112 K CB -0.084 32.374 32.500 -0.069 0.000 0.867 112 K HN -0.157 nan 8.250 nan 0.000 0.449 113 S N 2.422 118.000 115.700 -0.202 0.000 4.051 113 S HA 0.111 4.581 4.470 -0.000 0.000 0.215 113 S C 0.761 175.167 174.600 -0.324 0.000 1.289 113 S CA 0.068 58.103 58.200 -0.276 0.000 0.907 113 S CB -0.135 62.826 63.200 -0.398 0.000 1.603 113 S HN 0.222 nan 8.310 nan 0.000 0.453 114 R N 1.064 121.463 120.500 -0.168 0.000 2.119 114 R HA -0.033 4.307 4.340 -0.000 0.000 0.222 114 R C 2.628 178.892 176.300 -0.059 0.000 1.088 114 R CA 0.961 57.000 56.100 -0.101 0.000 0.984 114 R CB -0.348 29.923 30.300 -0.049 0.000 0.884 114 R HN 0.545 nan 8.270 nan 0.000 0.447 115 S N 1.198 116.861 115.700 -0.060 0.000 2.369 115 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 115 S C 0.595 175.197 174.600 0.004 0.000 1.043 115 S CA 1.355 59.539 58.200 -0.027 0.000 1.074 115 S CB -0.048 63.134 63.200 -0.030 0.000 0.962 115 S HN 0.185 nan 8.310 nan 0.000 0.433 116 K N -0.490 119.904 120.400 -0.009 0.000 2.180 116 K HA 0.178 4.498 4.320 -0.000 0.000 0.251 116 K C -0.056 176.717 176.600 0.288 0.000 1.014 116 K CA -0.105 56.260 56.287 0.130 0.000 0.913 116 K CB -0.020 32.553 32.500 0.122 0.000 1.008 116 K HN 0.352 nan 8.250 nan 0.000 0.490 117 Y N -1.342 118.961 120.300 0.004 0.000 4.798 117 Y HA -0.196 4.354 4.550 -0.000 0.000 0.237 117 Y C 0.767 176.670 175.900 0.005 0.000 1.017 117 Y CA 0.929 59.038 58.100 0.014 0.000 2.010 117 Y CB -2.726 35.745 38.460 0.019 0.000 1.582 117 Y HN 1.053 nan 8.280 nan 0.000 0.621 118 G N 1.274 110.160 108.800 0.144 0.000 2.479 118 G HA2 0.015 3.975 3.960 -0.000 0.000 0.200 118 G HA3 0.015 3.975 3.960 -0.000 0.000 0.200 118 G C 0.006 174.945 174.900 0.066 0.000 0.183 118 G CA 1.074 46.214 45.100 0.067 0.000 1.081 118 G HN 0.751 nan 8.290 nan 0.000 0.495 119 T N 4.219 118.800 114.554 0.044 0.000 3.578 119 T HA 0.256 4.606 4.350 -0.000 0.000 0.329 119 T C 0.032 174.742 174.700 0.017 0.000 0.913 119 T CA -1.050 61.072 62.100 0.036 0.000 1.029 119 T CB 1.079 69.975 68.868 0.046 0.000 1.045 119 T HN 0.604 nan 8.240 nan 0.000 0.460 120 K N 2.358 122.767 120.400 0.014 0.000 2.524 120 K HA 0.015 4.335 4.320 -0.000 0.000 0.279 120 K C 0.517 177.120 176.600 0.005 0.000 0.993 120 K CA -0.001 56.290 56.287 0.007 0.000 1.030 120 K CB 0.577 33.082 32.500 0.008 0.000 0.891 120 K HN 0.521 nan 8.250 nan 0.000 0.488 121 K N 5.288 125.688 120.400 0.000 0.000 2.363 121 K HA 0.062 4.382 4.320 -0.000 0.000 0.289 121 K C -1.799 174.801 176.600 -0.000 0.000 1.063 121 K CA -1.216 55.069 56.287 -0.002 0.000 0.967 121 K CB 0.256 32.753 32.500 -0.006 0.000 0.987 121 K HN 0.359 nan 8.250 nan 0.000 0.473 122 P HA -0.076 nan 4.420 nan 0.000 0.264 122 P C -0.717 176.583 177.300 0.001 0.000 1.183 122 P CA -0.100 63.001 63.100 0.002 0.000 0.763 122 P CB 0.581 32.282 31.700 0.003 0.000 0.807 123 K N 2.996 123.397 120.400 0.001 0.000 2.559 123 K HA -0.094 4.226 4.320 -0.000 0.000 0.279 123 K C 1.395 177.995 176.600 0.000 0.000 0.967 123 K CA 0.598 56.885 56.287 0.001 0.000 1.000 123 K CB 0.151 32.652 32.500 0.002 0.000 0.890 123 K HN 0.335 nan 8.250 nan 0.000 0.501 124 E N 2.413 122.613 120.200 -0.001 0.000 2.012 124 E HA -0.269 4.081 4.350 -0.000 0.000 0.211 124 E C 1.167 177.767 176.600 -0.000 0.000 1.029 124 E CA 2.514 58.913 56.400 -0.001 0.000 0.867 124 E CB -0.340 29.360 29.700 -0.001 0.000 0.790 124 E HN 0.720 nan 8.360 nan 0.000 0.482 125 A N -0.657 122.163 122.820 0.000 0.000 2.009 125 A HA 0.581 4.901 4.320 -0.000 0.000 0.197 125 A C 0.678 178.262 177.584 0.001 0.000 1.471 125 A CA 0.922 52.960 52.037 0.000 0.000 0.973 125 A CB 0.750 19.750 19.000 0.000 0.000 1.020 125 A HN 0.349 nan 8.150 nan 0.000 0.476 126 A N 0.000 122.821 122.820 0.001 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 nan 52.037 nan 0.000 0.836 126 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486