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 3a43_1_A DATA FIRST_RESID 2 DATA SEQUENCE HEWALADAIV RTVLDYAQRE GASRVKAVRV VLGELQDVAE DIVKFAMEQL DATA SEQUENCE FAGTIAEGAE IEFVEEEAVF KCRNCNYEWK LKEVKDKFDE RIKEDIHFIP DATA SEQUENCE EVVHAFLACP KCGSHDFEVV KGRGVYVAGI KIEKEGGS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.285 175.328 -0.072 0.000 0.993 2 H CA 0.000 56.058 56.048 0.016 0.000 1.023 2 H CB 0.000 29.834 29.762 0.120 0.000 1.292 3 E N 0.268 120.450 120.200 -0.031 0.000 2.118 3 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 3 E C 0.827 177.238 176.600 -0.314 0.000 0.992 3 E CA 2.342 58.558 56.400 -0.307 0.000 0.804 3 E CB -0.247 29.105 29.700 -0.580 0.000 0.741 3 E HN 0.586 nan 8.360 nan 0.000 0.458 4 W N 0.648 122.105 121.300 0.262 0.000 2.381 4 W HA 0.032 4.692 4.660 -0.000 0.000 0.301 4 W C 2.497 179.129 176.519 0.188 0.000 1.205 4 W CA 0.748 58.214 57.345 0.200 0.000 1.285 4 W CB -0.614 28.922 29.460 0.128 0.000 1.133 4 W HN 0.038 nan 8.180 nan 0.000 0.521 5 A N 0.226 123.299 122.820 0.421 0.000 1.969 5 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 5 A C 1.949 179.546 177.584 0.022 0.000 1.169 5 A CA 1.399 53.512 52.037 0.126 0.000 0.635 5 A CB -0.811 18.092 19.000 -0.161 0.000 0.810 5 A HN 0.274 nan 8.150 nan 0.000 0.445 6 L N -0.167 121.044 121.223 -0.020 0.000 2.005 6 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 6 L C 2.704 179.548 176.870 -0.044 0.000 1.072 6 L CA 2.210 57.014 54.840 -0.059 0.000 0.744 6 L CB -0.945 41.051 42.059 -0.105 0.000 0.895 6 L HN 0.321 nan 8.230 nan 0.000 0.433 7 A N -0.855 121.938 122.820 -0.045 0.000 1.908 7 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 7 A C 2.099 179.663 177.584 -0.034 0.000 1.181 7 A CA 2.097 54.101 52.037 -0.055 0.000 0.627 7 A CB -1.150 17.810 19.000 -0.067 0.000 0.818 7 A HN 0.611 nan 8.150 nan 0.000 0.445 8 D N -0.599 119.819 120.400 0.030 0.000 2.117 8 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 8 D C 2.052 178.368 176.300 0.027 0.000 0.987 8 D CA 1.584 55.609 54.000 0.042 0.000 0.829 8 D CB -0.144 40.710 40.800 0.089 0.000 0.961 8 D HN 0.376 nan 8.370 nan 0.000 0.460 9 A N -0.047 122.785 122.820 0.020 0.000 1.898 9 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 9 A C 2.317 179.916 177.584 0.025 0.000 1.181 9 A CA 0.924 52.974 52.037 0.020 0.000 0.620 9 A CB -0.708 18.296 19.000 0.006 0.000 0.819 9 A HN 0.343 nan 8.150 nan 0.000 0.442 10 I N -0.469 120.106 120.570 0.008 0.000 2.179 10 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 10 I C 2.346 178.500 176.117 0.062 0.000 1.088 10 I CA 1.212 62.527 61.300 0.025 0.000 1.357 10 I CB -0.338 37.663 38.000 0.002 0.000 1.051 10 I HN 0.145 nan 8.210 nan 0.000 0.409 11 V N 0.837 120.755 119.914 0.006 0.000 2.407 11 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 11 V C 2.610 178.796 176.094 0.153 0.000 1.055 11 V CA 1.997 64.329 62.300 0.054 0.000 1.049 11 V CB -0.796 30.943 31.823 -0.141 0.000 0.662 11 V HN 0.423 nan 8.190 nan 0.000 0.455 12 R N -0.272 120.284 120.500 0.094 0.000 2.092 12 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 12 R C 2.270 178.636 176.300 0.110 0.000 1.119 12 R CA 1.891 58.049 56.100 0.097 0.000 0.970 12 R CB -0.366 29.975 30.300 0.068 0.000 0.864 12 R HN 0.498 nan 8.270 nan 0.000 0.440 13 T N 0.114 114.730 114.554 0.104 0.000 2.867 13 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 13 T C 1.700 176.489 174.700 0.147 0.000 1.057 13 T CA 1.235 63.400 62.100 0.107 0.000 1.136 13 T CB 0.035 68.953 68.868 0.082 0.000 0.874 13 T HN 0.028 nan 8.240 nan 0.000 0.466 14 V N 1.302 121.324 119.914 0.181 0.000 2.283 14 V HA -0.018 4.102 4.120 -0.000 0.000 0.243 14 V C 2.432 178.655 176.094 0.215 0.000 1.039 14 V CA 1.308 63.737 62.300 0.215 0.000 1.016 14 V CB -0.523 31.481 31.823 0.301 0.000 0.650 14 V HN 0.424 nan 8.190 nan 0.000 0.449 15 L N -0.204 121.141 121.223 0.203 0.000 2.141 15 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 15 L C 2.289 179.226 176.870 0.112 0.000 1.094 15 L CA 1.309 56.235 54.840 0.143 0.000 0.763 15 L CB -0.684 41.463 42.059 0.147 0.000 0.908 15 L HN 0.349 nan 8.230 nan 0.000 0.437 16 D N -0.673 119.802 120.400 0.125 0.000 2.097 16 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 16 D C 1.888 178.252 176.300 0.106 0.000 0.984 16 D CA 1.263 55.323 54.000 0.099 0.000 0.826 16 D CB -0.238 40.621 40.800 0.099 0.000 0.973 16 D HN 0.313 nan 8.370 nan 0.000 0.460 17 Y N 1.414 121.735 120.300 0.034 0.000 2.128 17 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 17 Y C 2.197 178.106 175.900 0.014 0.000 1.154 17 Y CA 2.055 60.169 58.100 0.025 0.000 1.149 17 Y CB -0.301 38.177 38.460 0.029 0.000 0.976 17 Y HN -0.049 nan 8.280 nan 0.000 0.505 18 A N -0.044 122.782 122.820 0.010 0.000 1.972 18 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 18 A C 2.113 179.618 177.584 -0.131 0.000 1.169 18 A CA 1.888 53.865 52.037 -0.099 0.000 0.635 18 A CB -0.819 18.192 19.000 0.018 0.000 0.810 18 A HN 0.599 nan 8.150 nan 0.000 0.446 19 Q N 0.586 120.344 119.800 -0.069 0.000 2.016 19 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 19 Q C 2.195 178.142 176.000 -0.088 0.000 0.978 19 Q CA 2.229 57.998 55.803 -0.056 0.000 0.833 19 Q CB -0.391 28.339 28.738 -0.015 0.000 0.895 19 Q HN 0.766 nan 8.270 nan 0.000 0.427 20 R N -0.576 119.862 120.500 -0.104 0.000 2.189 20 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 20 R C 1.507 177.708 176.300 -0.164 0.000 1.092 20 R CA 1.495 57.531 56.100 -0.106 0.000 0.989 20 R CB -0.232 30.024 30.300 -0.074 0.000 0.876 20 R HN 0.089 nan 8.270 nan 0.000 0.457 21 E N 0.438 120.468 120.200 -0.283 0.000 2.435 21 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 21 E C 0.775 177.266 176.600 -0.181 0.000 1.029 21 E CA 0.886 57.100 56.400 -0.309 0.000 0.865 21 E CB 0.240 29.588 29.700 -0.587 0.000 0.833 21 E HN 0.585 nan 8.360 nan 0.000 0.510 22 G N -0.014 108.702 108.800 -0.140 0.000 2.160 22 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 22 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 22 G C 0.424 175.275 174.900 -0.082 0.000 1.008 22 G CA 0.225 45.272 45.100 -0.089 0.000 0.724 22 G HN 0.567 nan 8.290 nan 0.000 0.514 23 A N -0.119 122.640 122.820 -0.102 0.000 2.507 23 A HA 0.644 4.964 4.320 -0.000 0.000 0.235 23 A C 1.624 179.177 177.584 -0.051 0.000 1.070 23 A CA 1.264 53.257 52.037 -0.073 0.000 0.768 23 A CB 0.337 19.294 19.000 -0.072 0.000 1.011 23 A HN 1.750 nan 8.150 nan 0.000 0.502 24 S N 0.192 115.868 115.700 -0.040 0.000 2.512 24 S HA 0.344 4.814 4.470 -0.000 0.000 0.216 24 S C 0.490 175.067 174.600 -0.037 0.000 1.006 24 S CA 0.253 58.433 58.200 -0.034 0.000 0.915 24 S CB 0.013 63.197 63.200 -0.028 0.000 0.824 24 S HN 0.959 nan 8.310 nan 0.000 0.497 25 R N -0.100 120.375 120.500 -0.041 0.000 2.664 25 R HA 0.475 4.815 4.340 -0.000 0.000 0.260 25 R C -2.482 173.784 176.300 -0.057 0.000 1.062 25 R CA -0.494 55.574 56.100 -0.054 0.000 0.902 25 R CB 1.354 31.625 30.300 -0.048 0.000 1.258 25 R HN 0.077 nan 8.270 nan 0.000 0.465 26 V N 5.268 125.123 119.914 -0.099 0.000 2.347 26 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 26 V C 0.464 176.486 176.094 -0.119 0.000 1.021 26 V CA -0.591 61.643 62.300 -0.109 0.000 0.847 26 V CB 1.495 33.193 31.823 -0.208 0.000 0.990 26 V HN 0.738 nan 8.190 nan 0.000 0.444 27 K N 3.023 123.383 120.400 -0.066 0.000 2.166 27 K HA 0.436 4.756 4.320 -0.000 0.000 0.201 27 K C 0.535 177.104 176.600 -0.052 0.000 1.052 27 K CA 0.943 57.197 56.287 -0.055 0.000 0.969 27 K CB 0.631 33.114 32.500 -0.029 0.000 0.761 27 K HN 0.749 nan 8.250 nan 0.000 0.459 28 A N 0.136 122.932 122.820 -0.040 0.000 2.606 28 A HA 0.629 4.949 4.320 -0.000 0.000 0.293 28 A C -1.464 176.117 177.584 -0.005 0.000 1.082 28 A CA -0.620 51.403 52.037 -0.023 0.000 0.685 28 A CB 1.803 20.795 19.000 -0.015 0.000 1.284 28 A HN -0.144 nan 8.150 nan 0.000 0.408 29 V N 0.954 120.882 119.914 0.024 0.000 2.733 29 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 29 V C -0.244 175.887 176.094 0.062 0.000 1.084 29 V CA -0.539 61.795 62.300 0.057 0.000 0.905 29 V CB 1.887 33.795 31.823 0.142 0.000 1.010 29 V HN 0.918 nan 8.190 nan 0.000 0.424 30 R N 2.834 123.360 120.500 0.044 0.000 2.387 30 R HA 0.814 5.154 4.340 -0.000 0.000 0.314 30 R C -1.624 174.697 176.300 0.034 0.000 0.958 30 R CA -0.349 55.778 56.100 0.045 0.000 0.846 30 R CB 1.857 32.164 30.300 0.011 0.000 1.147 30 R HN 0.569 nan 8.270 nan 0.000 0.447 31 V N 4.930 124.894 119.914 0.082 0.000 2.540 31 V HA 0.379 4.498 4.120 -0.000 0.000 0.302 31 V C -0.370 175.595 176.094 -0.215 0.000 1.035 31 V CA -0.861 61.405 62.300 -0.057 0.000 0.873 31 V CB 1.984 33.809 31.823 0.003 0.000 0.992 31 V HN 0.468 nan 8.190 nan 0.000 0.428 32 V N 6.234 125.856 119.914 -0.486 0.000 2.394 32 V HA 0.520 4.640 4.120 -0.000 0.000 0.282 32 V C -0.489 175.291 176.094 -0.523 0.000 1.031 32 V CA -0.413 61.544 62.300 -0.571 0.000 0.881 32 V CB 1.458 32.689 31.823 -0.987 0.000 0.982 32 V HN 0.626 nan 8.190 nan 0.000 0.451 33 L N 4.327 125.334 121.223 -0.361 0.000 2.356 33 L HA 0.688 5.028 4.340 -0.000 0.000 0.277 33 L C 0.828 177.588 176.870 -0.184 0.000 0.996 33 L CA 0.057 54.721 54.840 -0.293 0.000 0.822 33 L CB 1.650 43.499 42.059 -0.351 0.000 1.256 33 L HN 0.713 nan 8.230 nan 0.000 0.413 34 G N 0.707 109.425 108.800 -0.136 0.000 2.554 34 G HA2 0.177 4.137 3.960 -0.000 0.000 0.238 34 G HA3 0.177 4.137 3.960 -0.000 0.000 0.238 34 G C 0.749 175.598 174.900 -0.085 0.000 1.259 34 G CA -0.162 44.877 45.100 -0.101 0.000 0.843 34 G HN 0.909 nan 8.290 nan 0.000 0.582 35 E N 1.067 121.224 120.200 -0.072 0.000 2.478 35 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 35 E C 1.628 178.224 176.600 -0.007 0.000 1.046 35 E CA 0.288 56.671 56.400 -0.028 0.000 0.870 35 E CB -0.088 29.608 29.700 -0.006 0.000 0.818 35 E HN 0.496 nan 8.360 nan 0.000 0.527 36 L N 0.597 121.802 121.223 -0.030 0.000 2.509 36 L HA 0.049 4.389 4.340 -0.000 0.000 0.222 36 L C 1.119 177.995 176.870 0.011 0.000 1.123 36 L CA -0.035 54.809 54.840 0.007 0.000 0.856 36 L CB -0.089 41.968 42.059 -0.003 0.000 0.985 36 L HN 0.127 nan 8.230 nan 0.000 0.456 37 Q N 1.384 121.171 119.800 -0.021 0.000 2.330 37 Q HA -0.054 4.286 4.340 -0.000 0.000 0.279 37 Q C 0.303 176.296 176.000 -0.012 0.000 1.024 37 Q CA 0.347 56.132 55.803 -0.030 0.000 0.900 37 Q CB 1.180 29.873 28.738 -0.075 0.000 1.221 37 Q HN 0.287 nan 8.270 nan 0.000 0.396 38 D N -0.052 120.346 120.400 -0.003 0.000 2.363 38 D HA -0.006 4.634 4.640 -0.000 0.000 0.214 38 D C 0.707 177.002 176.300 -0.007 0.000 1.093 38 D CA -0.126 53.880 54.000 0.009 0.000 0.837 38 D CB -0.148 40.670 40.800 0.030 0.000 0.948 38 D HN 0.217 nan 8.370 nan 0.000 0.507 39 V N -1.316 118.577 119.914 -0.035 0.000 2.843 39 V HA 0.584 4.704 4.120 -0.000 0.000 0.305 39 V C 0.532 176.595 176.094 -0.052 0.000 1.065 39 V CA -1.086 61.182 62.300 -0.054 0.000 1.116 39 V CB 0.555 32.320 31.823 -0.097 0.000 0.968 39 V HN 0.231 nan 8.190 nan 0.000 0.487 40 A N 2.765 125.553 122.820 -0.053 0.000 2.350 40 A HA 0.361 4.681 4.320 -0.000 0.000 0.293 40 A C 0.948 178.519 177.584 -0.022 0.000 1.231 40 A CA -0.248 51.767 52.037 -0.036 0.000 0.883 40 A CB -0.213 18.761 19.000 -0.043 0.000 1.133 40 A HN 1.034 nan 8.150 nan 0.000 0.533 41 E N 1.607 121.826 120.200 0.031 0.000 2.110 41 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 41 E C 1.149 177.883 176.600 0.222 0.000 0.988 41 E CA 1.581 58.085 56.400 0.173 0.000 0.804 41 E CB 0.054 29.916 29.700 0.270 0.000 0.745 41 E HN 0.941 nan 8.360 nan 0.000 0.458 42 D N 0.657 121.111 120.400 0.089 0.000 2.178 42 D HA -0.174 4.466 4.640 -0.000 0.000 0.202 42 D C 1.825 178.150 176.300 0.042 0.000 0.974 42 D CA 0.886 54.916 54.000 0.050 0.000 0.841 42 D CB -0.459 40.349 40.800 0.014 0.000 0.953 42 D HN 0.273 nan 8.370 nan 0.000 0.478 43 I N 0.429 120.982 120.570 -0.028 0.000 2.252 43 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 43 I C 2.441 178.473 176.117 -0.142 0.000 1.102 43 I CA 0.601 61.824 61.300 -0.129 0.000 1.385 43 I CB -0.136 37.710 38.000 -0.257 0.000 1.064 43 I HN -0.078 nan 8.210 nan 0.000 0.414 44 V N 1.006 120.866 119.914 -0.090 0.000 2.392 44 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 44 V C 2.427 178.569 176.094 0.079 0.000 1.059 44 V CA 1.828 64.102 62.300 -0.043 0.000 1.051 44 V CB -0.774 31.070 31.823 0.035 0.000 0.658 44 V HN 0.397 nan 8.190 nan 0.000 0.455 45 K N -0.822 119.660 120.400 0.137 0.000 2.057 45 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 45 K C 2.118 178.732 176.600 0.023 0.000 1.050 45 K CA 1.663 57.959 56.287 0.015 0.000 0.935 45 K CB -0.333 32.090 32.500 -0.130 0.000 0.715 45 K HN 0.466 nan 8.250 nan 0.000 0.439 46 F N 1.748 121.657 119.950 -0.069 0.000 2.126 46 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 46 F C 2.143 177.935 175.800 -0.013 0.000 1.096 46 F CA 1.623 59.605 58.000 -0.031 0.000 1.255 46 F CB -0.199 38.795 39.000 -0.011 0.000 0.997 46 F HN -0.026 nan 8.300 nan 0.000 0.479 47 A N 0.328 123.221 122.820 0.120 0.000 1.930 47 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 47 A C 2.271 179.802 177.584 -0.088 0.000 1.175 47 A CA 1.676 53.761 52.037 0.080 0.000 0.627 47 A CB -0.748 18.226 19.000 -0.042 0.000 0.815 47 A HN 0.513 nan 8.150 nan 0.000 0.443 48 M N -0.624 118.874 119.600 -0.169 0.000 2.117 48 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 48 M C 2.036 178.053 176.300 -0.472 0.000 1.065 48 M CA 1.868 56.922 55.300 -0.409 0.000 1.114 48 M CB -0.485 31.898 32.600 -0.360 0.000 1.361 48 M HN 0.496 nan 8.290 nan 0.000 0.408 49 E N -0.212 119.852 120.200 -0.226 0.000 2.077 49 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 49 E C 2.161 178.691 176.600 -0.117 0.000 0.989 49 E CA 0.924 57.265 56.400 -0.099 0.000 0.800 49 E CB -0.131 29.497 29.700 -0.119 0.000 0.746 49 E HN 0.468 nan 8.360 nan 0.000 0.452 50 Q N 0.347 120.017 119.800 -0.216 0.000 2.124 50 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 50 Q C 2.308 178.273 176.000 -0.058 0.000 0.977 50 Q CA 1.010 56.718 55.803 -0.157 0.000 0.850 50 Q CB -0.139 28.494 28.738 -0.175 0.000 0.901 50 Q HN 0.383 nan 8.270 nan 0.000 0.429 51 L N -1.095 120.077 121.223 -0.085 0.000 2.313 51 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 51 L C 2.035 178.946 176.870 0.068 0.000 1.119 51 L CA 0.529 55.343 54.840 -0.044 0.000 0.809 51 L CB -0.301 41.689 42.059 -0.114 0.000 0.933 51 L HN 0.134 nan 8.230 nan 0.000 0.449 52 F N 0.498 120.445 119.950 -0.005 0.000 2.512 52 F HA 0.120 4.647 4.527 -0.000 0.000 0.296 52 F C 1.741 177.533 175.800 -0.013 0.000 1.110 52 F CA -0.598 57.398 58.000 -0.006 0.000 1.446 52 F CB 0.070 39.063 39.000 -0.012 0.000 1.092 52 F HN -0.021 nan 8.300 nan 0.000 0.554 53 A N 0.581 123.494 122.820 0.155 0.000 2.546 53 A HA 0.316 4.636 4.320 -0.000 0.000 0.243 53 A C 1.412 179.033 177.584 0.062 0.000 1.063 53 A CA 0.802 52.884 52.037 0.074 0.000 0.757 53 A CB -0.664 18.352 19.000 0.026 0.000 0.991 53 A HN 0.771 nan 8.150 nan 0.000 0.503 54 G N 1.664 110.488 108.800 0.040 0.000 2.184 54 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.264 54 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.264 54 G C 0.617 175.537 174.900 0.032 0.000 0.975 54 G CA 1.481 46.599 45.100 0.030 0.000 0.642 54 G HN 2.206 nan 8.290 nan 0.000 0.536 55 T N -1.895 112.686 114.554 0.045 0.000 2.937 55 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 55 T C 1.893 176.583 174.700 -0.016 0.000 1.012 55 T CA -0.255 61.865 62.100 0.033 0.000 0.997 55 T CB 1.385 70.303 68.868 0.083 0.000 1.136 55 T HN 0.933 nan 8.240 nan 0.000 0.551 56 I N -1.440 119.107 120.570 -0.037 0.000 3.334 56 I HA 0.299 4.469 4.170 -0.000 0.000 0.282 56 I C 1.887 177.920 176.117 -0.141 0.000 1.313 56 I CA 0.521 61.780 61.300 -0.068 0.000 1.396 56 I CB -0.576 37.391 38.000 -0.054 0.000 1.054 56 I HN 0.610 nan 8.210 nan 0.000 0.495 57 A N 0.959 123.638 122.820 -0.234 0.000 2.308 57 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 57 A C 1.006 178.307 177.584 -0.471 0.000 1.216 57 A CA -0.271 51.442 52.037 -0.539 0.000 0.864 57 A CB -0.385 17.919 19.000 -1.160 0.000 0.902 57 A HN 0.581 nan 8.150 nan 0.000 0.499 58 E N -0.135 119.960 120.200 -0.176 0.000 2.417 58 E HA 0.312 4.662 4.350 -0.000 0.000 0.261 58 E C 1.211 177.768 176.600 -0.071 0.000 1.000 58 E CA 0.784 57.153 56.400 -0.052 0.000 0.919 58 E CB -0.026 29.671 29.700 -0.005 0.000 0.955 58 E HN 0.663 nan 8.360 nan 0.000 0.455 59 G N 2.644 111.426 108.800 -0.030 0.000 2.195 59 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.246 59 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.246 59 G C 0.351 175.220 174.900 -0.052 0.000 0.984 59 G CA -0.011 45.069 45.100 -0.033 0.000 0.633 59 G HN 0.941 nan 8.290 nan 0.000 0.525 60 A N 0.471 123.225 122.820 -0.110 0.000 2.540 60 A HA 0.485 4.805 4.320 -0.000 0.000 0.239 60 A C 0.531 178.097 177.584 -0.029 0.000 1.061 60 A CA 0.702 52.670 52.037 -0.115 0.000 0.758 60 A CB 0.140 18.984 19.000 -0.261 0.000 0.991 60 A HN 0.565 nan 8.150 nan 0.000 0.502 61 E N 1.016 121.198 120.200 -0.029 0.000 2.313 61 E HA 0.384 4.734 4.350 -0.000 0.000 0.276 61 E C -0.838 175.753 176.600 -0.015 0.000 1.031 61 E CA 0.079 56.464 56.400 -0.024 0.000 0.857 61 E CB 0.977 30.659 29.700 -0.030 0.000 1.040 61 E HN 0.554 nan 8.360 nan 0.000 0.408 62 I N 2.436 122.977 120.570 -0.048 0.000 2.378 62 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 62 I C -0.046 175.966 176.117 -0.175 0.000 0.992 62 I CA -0.420 60.831 61.300 -0.082 0.000 1.154 62 I CB 1.419 39.332 38.000 -0.145 0.000 1.315 62 I HN 0.498 nan 8.210 nan 0.000 0.448 63 E N 7.176 127.331 120.200 -0.075 0.000 2.176 63 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 63 E C -1.677 175.017 176.600 0.156 0.000 0.893 63 E CA -0.506 55.869 56.400 -0.042 0.000 0.761 63 E CB 1.486 31.185 29.700 -0.002 0.000 1.133 63 E HN 0.453 nan 8.360 nan 0.000 0.409 64 F N 3.354 123.277 119.950 -0.046 0.000 2.443 64 F HA 0.483 5.010 4.527 -0.000 0.000 0.335 64 F C -0.302 175.456 175.800 -0.070 0.000 1.104 64 F CA -1.162 56.797 58.000 -0.067 0.000 1.013 64 F CB 1.940 40.904 39.000 -0.061 0.000 1.136 64 F HN 0.197 nan 8.300 nan 0.000 0.470 65 V N 2.554 122.509 119.914 0.069 0.000 2.588 65 V HA 0.186 4.306 4.120 -0.000 0.000 0.304 65 V C -0.350 175.702 176.094 -0.070 0.000 1.042 65 V CA -0.972 61.324 62.300 -0.007 0.000 0.877 65 V CB 1.871 33.672 31.823 -0.037 0.000 0.996 65 V HN 0.731 nan 8.190 nan 0.000 0.425 66 E N 3.532 123.707 120.200 -0.041 0.000 2.289 66 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 66 E C -0.476 176.086 176.600 -0.064 0.000 1.032 66 E CA -0.325 56.041 56.400 -0.056 0.000 0.854 66 E CB 1.035 30.725 29.700 -0.017 0.000 1.046 66 E HN 0.772 nan 8.360 nan 0.000 0.409 67 E N 4.470 124.621 120.200 -0.082 0.000 2.113 67 E HA 0.105 4.455 4.350 -0.000 0.000 0.273 67 E C -0.823 175.726 176.600 -0.086 0.000 0.924 67 E CA -0.461 55.898 56.400 -0.067 0.000 0.764 67 E CB 0.930 30.604 29.700 -0.044 0.000 1.104 67 E HN 0.531 nan 8.360 nan 0.000 0.406 68 E N 1.755 121.903 120.200 -0.086 0.000 2.442 68 E HA 0.078 4.428 4.350 -0.000 0.000 0.262 68 E C -0.448 176.028 176.600 -0.206 0.000 1.004 68 E CA -0.047 56.284 56.400 -0.116 0.000 0.928 68 E CB 0.806 30.447 29.700 -0.097 0.000 0.937 68 E HN 0.522 nan 8.360 nan 0.000 0.446 69 A N 2.815 125.467 122.820 -0.279 0.000 2.401 69 A HA 0.348 4.668 4.320 -0.000 0.000 0.259 69 A C -0.477 176.675 177.584 -0.720 0.000 1.103 69 A CA -0.421 51.290 52.037 -0.543 0.000 0.789 69 A CB 0.651 19.291 19.000 -0.601 0.000 1.035 69 A HN 0.333 nan 8.150 nan 0.000 0.491 70 V N 3.026 122.394 119.914 -0.910 0.000 2.577 70 V HA 0.513 4.633 4.120 -0.000 0.000 0.303 70 V C -1.132 174.346 176.094 -1.025 0.000 1.042 70 V CA -0.244 61.581 62.300 -0.791 0.000 0.872 70 V CB 1.190 32.759 31.823 -0.424 0.000 0.998 70 V HN 0.741 nan 8.190 nan 0.000 0.423 71 F N 2.684 122.116 119.950 -0.864 0.000 2.538 71 F HA 0.682 5.209 4.527 -0.000 0.000 0.325 71 F C 0.135 175.523 175.800 -0.687 0.000 1.066 71 F CA -0.916 56.505 58.000 -0.966 0.000 0.946 71 F CB 1.818 39.769 39.000 -1.749 0.000 1.199 71 F HN 0.263 nan 8.300 nan 0.000 0.473 72 K N 1.891 122.252 120.400 -0.063 0.000 2.559 72 K HA 0.399 4.719 4.320 -0.000 0.000 0.249 72 K C -1.259 175.546 176.600 0.343 0.000 0.958 72 K CA -0.545 55.830 56.287 0.146 0.000 0.901 72 K CB 1.299 33.846 32.500 0.079 0.000 1.124 72 K HN 0.902 nan 8.250 nan 0.000 0.437 73 C N 6.162 125.792 119.300 0.551 0.000 2.648 73 C HA 0.128 4.588 4.460 -0.000 0.000 0.406 73 C C 1.434 176.589 174.990 0.275 0.000 1.406 73 C CA -0.312 58.986 59.018 0.466 0.000 1.610 73 C CB -0.813 27.166 27.740 0.399 0.000 2.451 73 C HN 0.960 nan 8.230 nan 0.000 0.608 74 R N 3.214 123.844 120.500 0.217 0.000 2.404 74 R HA 0.125 4.465 4.340 -0.000 0.000 0.236 74 R C 0.263 176.629 176.300 0.110 0.000 1.044 74 R CA 0.469 56.654 56.100 0.141 0.000 1.133 74 R CB -0.452 29.913 30.300 0.108 0.000 1.142 74 R HN 0.689 nan 8.270 nan 0.000 0.512 75 N N -0.275 118.498 118.700 0.121 0.000 2.317 75 N HA 0.032 4.772 4.740 -0.000 0.000 0.199 75 N C 0.537 176.095 175.510 0.080 0.000 1.145 75 N CA 0.430 53.531 53.050 0.086 0.000 0.882 75 N CB 1.166 39.699 38.487 0.076 0.000 1.113 75 N HN 0.528 nan 8.380 nan 0.000 0.486 76 C N -1.717 117.649 119.300 0.110 0.000 3.935 76 C HA 0.435 4.895 4.460 -0.000 0.000 0.301 76 C C 0.034 175.112 174.990 0.147 0.000 1.874 76 C CA -0.716 58.361 59.018 0.099 0.000 1.723 76 C CB -0.839 26.944 27.740 0.071 0.000 3.192 76 C HN 0.242 nan 8.230 nan 0.000 0.577 77 N N -0.140 118.662 118.700 0.169 0.000 2.681 77 N HA -0.242 4.498 4.740 -0.000 0.000 0.250 77 N C -0.379 175.283 175.510 0.254 0.000 1.133 77 N CA 1.496 54.654 53.050 0.180 0.000 0.732 77 N CB -1.349 37.214 38.487 0.125 0.000 1.107 77 N HN 0.861 nan 8.380 nan 0.000 0.559 78 Y N 1.779 122.170 120.300 0.151 0.000 2.309 78 Y HA 0.297 4.847 4.550 -0.000 0.000 0.327 78 Y C 0.499 176.603 175.900 0.340 0.000 1.172 78 Y CA -0.449 57.757 58.100 0.177 0.000 1.280 78 Y CB 0.708 39.225 38.460 0.095 0.000 1.234 78 Y HN -0.029 nan 8.280 nan 0.000 0.512 79 E N 6.262 126.316 120.200 -0.243 0.000 2.176 79 E HA 0.309 4.659 4.350 -0.000 0.000 0.267 79 E C -1.652 174.749 176.600 -0.331 0.000 0.893 79 E CA -0.585 55.711 56.400 -0.173 0.000 0.761 79 E CB 1.462 31.105 29.700 -0.094 0.000 1.133 79 E HN 0.686 nan 8.360 nan 0.000 0.409 80 W N 2.315 123.358 121.300 -0.428 0.000 3.083 80 W HA 0.551 5.211 4.660 -0.000 0.000 0.333 80 W C -1.323 175.152 176.519 -0.073 0.000 1.217 80 W CA -0.941 56.229 57.345 -0.293 0.000 1.170 80 W CB 0.859 30.145 29.460 -0.291 0.000 1.437 80 W HN 0.112 nan 8.180 nan 0.000 0.557 81 K N 2.177 122.576 120.400 -0.002 0.000 2.166 81 K HA 0.401 4.721 4.320 -0.000 0.000 0.245 81 K C 0.753 177.391 176.600 0.063 0.000 0.967 81 K CA -0.902 55.332 56.287 -0.088 0.000 0.863 81 K CB 2.434 34.896 32.500 -0.064 0.000 1.107 81 K HN 0.616 nan 8.250 nan 0.000 0.436 82 L N 1.608 122.835 121.223 0.006 0.000 2.079 82 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 82 L C 2.146 179.102 176.870 0.143 0.000 1.081 82 L CA 1.672 56.501 54.840 -0.017 0.000 0.752 82 L CB -0.470 41.378 42.059 -0.352 0.000 0.896 82 L HN 0.653 nan 8.230 nan 0.000 0.433 83 K N -0.994 119.485 120.400 0.133 0.000 2.486 83 K HA -0.077 4.243 4.320 -0.000 0.000 0.194 83 K C 1.458 178.156 176.600 0.163 0.000 1.033 83 K CA 0.406 56.782 56.287 0.149 0.000 1.004 83 K CB -0.090 32.453 32.500 0.071 0.000 0.798 83 K HN 0.163 nan 8.250 nan 0.000 0.495 84 E N 1.392 121.700 120.200 0.180 0.000 2.086 84 E HA -0.235 4.115 4.350 -0.000 0.000 0.205 84 E C 1.669 178.372 176.600 0.172 0.000 1.027 84 E CA 1.970 58.479 56.400 0.182 0.000 0.830 84 E CB -0.785 29.065 29.700 0.249 0.000 0.751 84 E HN 0.520 nan 8.360 nan 0.000 0.456 85 V N -1.116 118.924 119.914 0.210 0.000 5.925 85 V HA -0.335 3.785 4.120 -0.000 0.000 0.321 85 V C 1.757 177.906 176.094 0.092 0.000 0.499 85 V CA 2.874 65.277 62.300 0.172 0.000 0.667 85 V CB -2.967 28.966 31.823 0.183 0.000 0.336 85 V HN 0.330 nan 8.190 nan 0.000 1.132 86 K N 1.089 121.532 120.400 0.072 0.000 2.113 86 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 86 K C 0.846 177.448 176.600 0.003 0.000 1.047 86 K CA 2.080 58.388 56.287 0.036 0.000 0.928 86 K CB -0.251 32.252 32.500 0.004 0.000 0.716 86 K HN 2.102 nan 8.250 nan 0.000 0.446 87 D N -1.108 119.281 120.400 -0.019 0.000 2.446 87 D HA 0.386 5.026 4.640 -0.000 0.000 0.251 87 D C -0.614 175.650 176.300 -0.059 0.000 1.137 87 D CA -0.369 53.597 54.000 -0.057 0.000 0.890 87 D CB 0.613 41.349 40.800 -0.106 0.000 1.071 87 D HN 0.292 nan 8.370 nan 0.000 0.528 88 K N 3.009 123.418 120.400 0.015 0.000 2.349 88 K HA 0.319 4.639 4.320 -0.000 0.000 0.288 88 K C 0.213 176.873 176.600 0.099 0.000 1.058 88 K CA -0.569 55.784 56.287 0.110 0.000 0.953 88 K CB -0.422 32.141 32.500 0.105 0.000 0.997 88 K HN 0.398 nan 8.250 nan 0.000 0.477 89 F N 1.335 121.305 119.950 0.034 0.000 2.669 89 F HA -0.005 4.522 4.527 -0.000 0.000 0.344 89 F C 2.311 178.118 175.800 0.012 0.000 1.161 89 F CA 1.398 59.414 58.000 0.027 0.000 1.377 89 F CB 0.149 39.146 39.000 -0.005 0.000 1.047 89 F HN 0.837 nan 8.300 nan 0.000 0.627 90 D N 0.778 121.281 120.400 0.172 0.000 2.191 90 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 90 D C 0.622 176.976 176.300 0.088 0.000 1.003 90 D CA 1.758 55.818 54.000 0.100 0.000 0.867 90 D CB -0.644 40.208 40.800 0.086 0.000 0.926 90 D HN 0.618 nan 8.370 nan 0.000 0.450 91 E N -0.283 119.979 120.200 0.104 0.000 1.941 91 E HA 0.456 4.806 4.350 -0.000 0.000 0.275 91 E C 1.756 178.385 176.600 0.048 0.000 1.113 91 E CA 0.089 56.518 56.400 0.048 0.000 0.878 91 E CB 1.001 30.701 29.700 0.002 0.000 1.070 91 E HN 0.521 nan 8.360 nan 0.000 0.399 92 R N 3.273 123.798 120.500 0.041 0.000 2.193 92 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 92 R C 1.418 177.728 176.300 0.017 0.000 1.110 92 R CA 0.958 57.081 56.100 0.038 0.000 0.988 92 R CB -1.003 29.316 30.300 0.031 0.000 0.871 92 R HN 0.491 nan 8.270 nan 0.000 0.458 93 I N 1.269 121.837 120.570 -0.003 0.000 2.382 93 I HA 0.065 4.235 4.170 -0.000 0.000 0.297 93 I C 1.281 177.368 176.117 -0.050 0.000 1.172 93 I CA -0.010 61.278 61.300 -0.021 0.000 1.825 93 I CB 0.305 38.289 38.000 -0.026 0.000 1.509 93 I HN 0.206 nan 8.210 nan 0.000 0.842 94 K N 3.095 123.475 120.400 -0.033 0.000 2.063 94 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 94 K C 2.393 178.924 176.600 -0.115 0.000 1.048 94 K CA 2.045 58.300 56.287 -0.055 0.000 0.928 94 K CB 0.012 32.518 32.500 0.009 0.000 0.713 94 K HN 0.707 nan 8.250 nan 0.000 0.442 95 E N 1.014 121.160 120.200 -0.090 0.000 2.209 95 E HA -0.248 4.101 4.350 -0.000 0.000 0.196 95 E C 1.581 178.056 176.600 -0.208 0.000 0.993 95 E CA 1.880 58.209 56.400 -0.118 0.000 0.819 95 E CB -0.764 28.897 29.700 -0.065 0.000 0.745 95 E HN 0.387 nan 8.360 nan 0.000 0.477 96 D N -0.684 119.612 120.400 -0.173 0.000 2.221 96 D HA 0.010 4.650 4.640 -0.000 0.000 0.204 96 D C 0.541 176.641 176.300 -0.333 0.000 0.982 96 D CA 0.352 54.248 54.000 -0.174 0.000 0.857 96 D CB -0.160 40.581 40.800 -0.100 0.000 0.934 96 D HN 0.552 nan 8.370 nan 0.000 0.475 97 I N 0.620 120.922 120.570 -0.447 0.000 2.575 97 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 97 I C 0.088 175.698 176.117 -0.845 0.000 1.085 97 I CA 0.036 60.968 61.300 -0.614 0.000 1.403 97 I CB 0.752 38.301 38.000 -0.752 0.000 1.409 97 I HN 0.036 nan 8.210 nan 0.000 0.557 98 H N 6.383 125.180 119.070 -0.455 0.000 2.823 98 H HA 0.334 4.890 4.556 -0.000 0.000 0.332 98 H C -0.892 174.203 175.328 -0.388 0.000 0.980 98 H CA -0.520 55.351 56.048 -0.295 0.000 1.286 98 H CB 1.217 30.885 29.762 -0.157 0.000 1.541 98 H HN 0.310 nan 8.280 nan 0.000 0.521 99 F N 2.025 121.938 119.950 -0.062 0.000 2.380 99 F HA 0.289 4.816 4.527 -0.000 0.000 0.325 99 F C 1.059 176.876 175.800 0.028 0.000 1.136 99 F CA -0.534 57.429 58.000 -0.061 0.000 1.171 99 F CB 0.921 39.871 39.000 -0.084 0.000 1.230 99 F HN 0.303 nan 8.300 nan 0.000 0.554 100 I N 4.662 125.389 120.570 0.262 0.000 2.328 100 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 100 I C -1.445 174.801 176.117 0.216 0.000 1.012 100 I CA -1.768 59.646 61.300 0.190 0.000 1.195 100 I CB 1.405 39.499 38.000 0.157 0.000 1.350 100 I HN 0.408 nan 8.210 nan 0.000 0.464 101 P HA -0.228 nan 4.420 nan 0.000 0.216 101 P C 0.953 178.344 177.300 0.153 0.000 1.154 101 P CA 1.604 64.793 63.100 0.149 0.000 0.865 101 P CB 0.325 32.085 31.700 0.099 0.000 0.789 102 E N -0.439 119.839 120.200 0.130 0.000 2.333 102 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 102 E C 1.327 178.010 176.600 0.138 0.000 1.007 102 E CA 1.001 57.471 56.400 0.117 0.000 0.845 102 E CB -0.333 29.420 29.700 0.088 0.000 0.766 102 E HN 0.298 nan 8.360 nan 0.000 0.507 103 V N -3.193 116.829 119.914 0.181 0.000 2.925 103 V HA 0.295 4.415 4.120 -0.000 0.000 0.361 103 V C 0.877 177.150 176.094 0.299 0.000 1.361 103 V CA -0.326 62.092 62.300 0.197 0.000 1.184 103 V CB 0.499 32.426 31.823 0.173 0.000 1.245 103 V HN 0.027 nan 8.190 nan 0.000 0.575 104 V N 0.206 120.314 119.914 0.325 0.000 2.878 104 V HA -0.058 4.062 4.120 -0.000 0.000 0.250 104 V C 2.432 178.715 176.094 0.316 0.000 1.075 104 V CA 2.049 64.600 62.300 0.418 0.000 1.096 104 V CB -0.397 31.580 31.823 0.258 0.000 0.724 104 V HN 0.870 nan 8.190 nan 0.000 0.467 105 H N 1.178 120.346 119.070 0.163 0.000 2.362 105 H HA -0.239 4.317 4.556 -0.000 0.000 0.294 105 H C 2.136 177.520 175.328 0.093 0.000 1.113 105 H CA 2.113 58.247 56.048 0.143 0.000 1.253 105 H CB -0.162 29.690 29.762 0.151 0.000 1.363 105 H HN 0.485 nan 8.280 nan 0.000 0.494 106 A N 0.290 123.165 122.820 0.092 0.000 1.986 106 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 106 A C 2.051 179.500 177.584 -0.226 0.000 1.171 106 A CA 1.488 53.459 52.037 -0.111 0.000 0.640 106 A CB -1.130 17.665 19.000 -0.342 0.000 0.811 106 A HN 0.417 nan 8.150 nan 0.000 0.451 107 F N -0.542 119.453 119.950 0.075 0.000 2.797 107 F HA 0.299 4.826 4.527 -0.000 0.000 0.302 107 F C 0.300 176.035 175.800 -0.108 0.000 1.130 107 F CA -0.009 58.022 58.000 0.052 0.000 1.387 107 F CB 0.006 39.111 39.000 0.174 0.000 1.107 107 F HN -0.044 nan 8.300 nan 0.000 0.577 108 L N 1.710 122.867 121.223 -0.110 0.000 2.259 108 L HA 0.694 5.034 4.340 -0.000 0.000 0.288 108 L C -0.174 176.487 176.870 -0.348 0.000 1.051 108 L CA -0.586 54.065 54.840 -0.315 0.000 0.824 108 L CB 0.662 42.398 42.059 -0.538 0.000 1.206 108 L HN 0.016 nan 8.230 nan 0.000 0.429 109 A N 2.693 125.371 122.820 -0.237 0.000 2.500 109 A HA 0.261 4.581 4.320 -0.000 0.000 0.291 109 A C -0.539 176.798 177.584 -0.412 0.000 1.048 109 A CA -0.596 51.237 52.037 -0.339 0.000 0.791 109 A CB 0.987 19.816 19.000 -0.284 0.000 1.309 109 A HN 0.702 nan 8.150 nan 0.000 0.397 110 C N 6.054 125.057 119.300 -0.494 0.000 2.437 110 C HA 0.231 4.691 4.460 -0.000 0.000 0.399 110 C C -0.057 174.555 174.990 -0.630 0.000 1.478 110 C CA 0.249 58.694 59.018 -0.955 0.000 1.538 110 C CB -0.083 27.399 27.740 -0.429 0.000 2.506 110 C HN 0.716 nan 8.230 nan 0.000 0.603 111 P HA -0.093 nan 4.420 nan 0.000 0.213 111 P C 1.254 178.420 177.300 -0.223 0.000 1.169 111 P CA 1.686 64.580 63.100 -0.344 0.000 0.885 111 P CB -0.025 31.517 31.700 -0.262 0.000 0.779 112 K N -0.093 120.169 120.400 -0.230 0.000 2.026 112 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 112 K C 1.910 178.388 176.600 -0.203 0.000 1.048 112 K CA 1.211 57.314 56.287 -0.306 0.000 0.929 112 K CB -1.216 30.893 32.500 -0.651 0.000 0.713 112 K HN 0.389 nan 8.250 nan 0.000 0.439 113 C N -1.561 117.644 119.300 -0.159 0.000 2.446 113 C HA 0.695 5.155 4.460 -0.000 0.000 0.386 113 C C 2.044 176.982 174.990 -0.088 0.000 2.622 113 C CA -0.384 58.575 59.018 -0.099 0.000 1.823 113 C CB 0.214 27.923 27.740 -0.051 0.000 2.233 113 C HN 0.437 nan 8.230 nan 0.000 0.404 114 G N 0.578 109.351 108.800 -0.046 0.000 2.345 114 G HA2 0.402 4.362 3.960 -0.000 0.000 0.161 114 G HA3 0.402 4.362 3.960 -0.000 0.000 0.161 114 G C -0.044 174.837 174.900 -0.031 0.000 1.656 114 G CA 1.286 46.371 45.100 -0.025 0.000 0.940 114 G HN 1.308 nan 8.290 nan 0.000 0.374 115 S N -2.621 113.094 115.700 0.025 0.000 2.578 115 S HA 0.538 5.008 4.470 -0.000 0.000 0.272 115 S C -0.768 173.922 174.600 0.151 0.000 1.145 115 S CA -0.406 57.813 58.200 0.031 0.000 0.835 115 S CB 1.397 64.650 63.200 0.088 0.000 1.104 115 S HN 0.811 nan 8.310 nan 0.000 0.458 116 H N 0.737 119.874 119.070 0.112 0.000 1.452 116 H HA -0.165 4.391 4.556 -0.000 0.000 0.090 116 H C -0.078 175.232 175.328 -0.030 0.000 1.904 116 H CA 1.362 57.448 56.048 0.062 0.000 1.901 116 H CB -0.860 28.894 29.762 -0.013 0.000 2.257 116 H HN 1.056 nan 8.280 nan 0.000 0.961 117 D N 0.851 121.186 120.400 -0.109 0.000 2.740 117 D HA -0.186 4.454 4.640 -0.000 0.000 0.231 117 D C -0.213 176.033 176.300 -0.091 0.000 1.194 117 D CA 1.577 55.476 54.000 -0.168 0.000 0.673 117 D CB -1.342 39.444 40.800 -0.024 0.000 0.995 117 D HN 0.436 nan 8.370 nan 0.000 0.411 118 F N -0.629 119.415 119.950 0.156 0.000 2.450 118 F HA 0.787 5.314 4.527 -0.000 0.000 0.361 118 F C 0.492 176.371 175.800 0.130 0.000 1.092 118 F CA -1.447 56.658 58.000 0.176 0.000 1.105 118 F CB 0.565 39.702 39.000 0.227 0.000 1.458 118 F HN 0.007 nan 8.300 nan 0.000 0.496 119 E N 0.122 120.636 120.200 0.524 0.000 2.256 119 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 119 E C -1.917 174.839 176.600 0.261 0.000 0.877 119 E CA -0.916 55.674 56.400 0.317 0.000 0.757 119 E CB 2.290 32.087 29.700 0.162 0.000 1.183 119 E HN 0.566 nan 8.360 nan 0.000 0.418 120 V N 5.492 125.529 119.914 0.205 0.000 2.405 120 V HA 0.034 4.154 4.120 -0.000 0.000 0.264 120 V C 1.036 177.053 176.094 -0.129 0.000 1.048 120 V CA -0.041 62.240 62.300 -0.032 0.000 0.966 120 V CB 0.983 32.804 31.823 -0.003 0.000 1.015 120 V HN 0.695 nan 8.190 nan 0.000 0.477 121 V N 4.405 124.170 119.914 -0.247 0.000 2.500 121 V HA 0.132 4.252 4.120 -0.000 0.000 0.243 121 V C 0.855 176.824 176.094 -0.207 0.000 1.039 121 V CA 1.291 63.475 62.300 -0.193 0.000 1.053 121 V CB -0.262 31.444 31.823 -0.195 0.000 0.695 121 V HN 0.814 nan 8.190 nan 0.000 0.463 122 K N -1.918 118.301 120.400 -0.303 0.000 2.533 122 K HA 0.551 4.871 4.320 -0.000 0.000 0.272 122 K C 0.349 176.762 176.600 -0.312 0.000 0.985 122 K CA -0.068 56.075 56.287 -0.241 0.000 0.876 122 K CB 2.170 34.551 32.500 -0.198 0.000 1.452 122 K HN 0.136 nan 8.250 nan 0.000 0.439 123 G N 0.945 109.626 108.800 -0.199 0.000 2.157 123 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.239 123 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.239 123 G C 0.590 175.400 174.900 -0.152 0.000 0.982 123 G CA 0.795 45.775 45.100 -0.199 0.000 0.650 123 G HN 0.638 nan 8.290 nan 0.000 0.527 124 R N 0.219 120.649 120.500 -0.118 0.000 2.164 124 R HA 0.435 4.775 4.340 -0.000 0.000 0.198 124 R C 1.647 177.922 176.300 -0.042 0.000 1.028 124 R CA 1.325 57.383 56.100 -0.069 0.000 1.083 124 R CB -0.143 30.124 30.300 -0.055 0.000 1.026 124 R HN 0.499 nan 8.270 nan 0.000 0.514 125 G N 0.329 109.116 108.800 -0.021 0.000 2.543 125 G HA2 0.468 4.428 3.960 -0.000 0.000 0.290 125 G HA3 0.468 4.428 3.960 -0.000 0.000 0.290 125 G C -1.198 173.701 174.900 -0.002 0.000 1.310 125 G CA -0.499 44.604 45.100 0.006 0.000 1.025 125 G HN 0.039 nan 8.290 nan 0.000 0.502 126 V N 0.228 120.146 119.914 0.006 0.000 2.760 126 V HA 0.628 4.748 4.120 -0.000 0.000 0.309 126 V C -1.169 174.942 176.094 0.029 0.000 1.077 126 V CA -0.540 61.710 62.300 -0.084 0.000 0.910 126 V CB 1.206 32.942 31.823 -0.145 0.000 1.008 126 V HN 0.896 nan 8.190 nan 0.000 0.424 127 Y N 1.873 122.118 120.300 -0.091 0.000 2.581 127 Y HA 0.808 5.358 4.550 -0.000 0.000 0.337 127 Y C -1.065 174.804 175.900 -0.052 0.000 1.108 127 Y CA -1.488 56.574 58.100 -0.064 0.000 1.033 127 Y CB 1.377 39.803 38.460 -0.058 0.000 1.318 127 Y HN 0.256 nan 8.280 nan 0.000 0.459 128 V N 3.252 123.228 119.914 0.103 0.000 2.455 128 V HA 0.429 4.549 4.120 -0.000 0.000 0.273 128 V C 0.859 177.028 176.094 0.125 0.000 1.045 128 V CA 0.632 62.957 62.300 0.042 0.000 0.976 128 V CB 0.364 32.212 31.823 0.042 0.000 0.993 128 V HN 1.107 nan 8.190 nan 0.000 0.475 129 A N 4.167 127.012 122.820 0.041 0.000 1.943 129 A HA 0.593 4.913 4.320 -0.000 0.000 0.213 129 A C 1.103 178.704 177.584 0.027 0.000 1.181 129 A CA 0.889 52.990 52.037 0.107 0.000 0.653 129 A CB 0.088 19.116 19.000 0.047 0.000 0.833 129 A HN 1.049 nan 8.150 nan 0.000 0.451 130 G N -1.003 107.786 108.800 -0.018 0.000 2.742 130 G HA2 0.538 4.498 3.960 -0.000 0.000 0.296 130 G HA3 0.538 4.498 3.960 -0.000 0.000 0.296 130 G C -1.395 173.457 174.900 -0.080 0.000 1.436 130 G CA -0.499 44.564 45.100 -0.061 0.000 0.928 130 G HN 0.144 nan 8.290 nan 0.000 0.520 131 I N 0.943 121.423 120.570 -0.150 0.000 2.466 131 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 131 I C -0.219 175.874 176.117 -0.040 0.000 1.026 131 I CA -0.812 60.419 61.300 -0.115 0.000 1.078 131 I CB 2.508 40.372 38.000 -0.226 0.000 1.249 131 I HN 0.335 nan 8.210 nan 0.000 0.429 132 K N 7.995 128.398 120.400 0.005 0.000 2.240 132 K HA 0.686 5.006 4.320 -0.000 0.000 0.271 132 K C -0.917 175.711 176.600 0.047 0.000 1.018 132 K CA -0.421 55.883 56.287 0.028 0.000 0.874 132 K CB 1.123 33.626 32.500 0.006 0.000 1.098 132 K HN 0.681 nan 8.250 nan 0.000 0.458 133 I N -0.649 119.969 120.570 0.080 0.000 3.108 133 I HA 0.553 4.723 4.170 -0.000 0.000 0.312 133 I C -1.028 175.104 176.117 0.025 0.000 1.095 133 I CA -1.030 60.305 61.300 0.058 0.000 1.000 133 I CB 2.207 40.267 38.000 0.100 0.000 1.229 133 I HN 0.484 nan 8.210 nan 0.000 0.454 134 E N 1.676 121.877 120.200 0.002 0.000 2.238 134 E HA 0.569 4.919 4.350 -0.000 0.000 0.267 134 E C -1.401 175.189 176.600 -0.017 0.000 0.887 134 E CA -0.995 55.400 56.400 -0.007 0.000 0.769 134 E CB 2.636 32.327 29.700 -0.014 0.000 1.187 134 E HN 0.469 nan 8.360 nan 0.000 0.416 135 K N 1.592 121.982 120.400 -0.016 0.000 2.444 135 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 135 K C -0.820 175.769 176.600 -0.019 0.000 0.993 135 K CA -0.851 55.422 56.287 -0.024 0.000 0.847 135 K CB 2.201 34.684 32.500 -0.028 0.000 1.340 135 K HN 0.381 nan 8.250 nan 0.000 0.446 136 E N -0.012 120.176 120.200 -0.021 0.000 2.367 136 E HA 0.556 4.906 4.350 -0.000 0.000 0.273 136 E C -0.766 175.825 176.600 -0.016 0.000 0.903 136 E CA -0.962 55.428 56.400 -0.017 0.000 0.764 136 E CB 2.311 32.002 29.700 -0.016 0.000 1.252 136 E HN 0.788 nan 8.360 nan 0.000 0.446 137 G N -0.068 108.724 108.800 -0.013 0.000 2.675 137 G HA2 0.340 4.300 3.960 -0.000 0.000 0.686 137 G HA3 0.340 4.300 3.960 -0.000 0.000 0.686 137 G C -0.106 174.788 174.900 -0.011 0.000 1.215 137 G CA -0.265 44.828 45.100 -0.012 0.000 0.777 137 G HN 1.022 nan 8.290 nan 0.000 0.638 138 G N -1.298 107.496 108.800 -0.010 0.000 2.359 138 G HA2 0.700 4.660 3.960 -0.000 0.000 0.303 138 G HA3 0.700 4.660 3.960 -0.000 0.000 0.303 138 G C -0.280 174.615 174.900 -0.007 0.000 1.293 138 G CA 1.224 46.319 45.100 -0.009 0.000 0.964 138 G HN 2.803 nan 8.290 nan 0.000 0.531 139 S N 0.000 115.696 115.700 -0.006 0.000 2.498 139 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 139 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 139 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517