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 1cvs_1_B DATA FIRST_RESID 16 DATA SEQUENCE HFKDPKRLYC KNGGFFLRIH PDGRVDGVRE KSDPHIKLQL QAEERGVVSI DATA SEQUENCE KGVSANRYLA MKEDGRLLAS KSVTDECFFF ERLESNNYNT YRSRKYTSWY DATA SEQUENCE VALKRTGQYK LGSKTGPGQK AILFLPMSA 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.306 175.328 -0.037 0.000 0.993 16 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 16 H CB 0.000 29.693 29.762 -0.115 0.000 1.292 17 F N 3.772 124.001 119.950 0.465 0.000 2.250 17 F HA 0.008 4.535 4.527 -0.000 0.000 0.301 17 F C 1.937 177.829 175.800 0.153 0.000 1.077 17 F CA 1.669 59.825 58.000 0.260 0.000 1.348 17 F CB -0.761 38.359 39.000 0.199 0.000 1.040 17 F HN 0.468 nan 8.300 nan 0.000 0.509 18 K N 0.577 120.537 120.400 -0.732 0.000 2.217 18 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 18 K C 0.703 177.052 176.600 -0.417 0.000 1.051 18 K CA 1.470 57.353 56.287 -0.674 0.000 0.952 18 K CB -1.151 30.749 32.500 -1.000 0.000 0.736 18 K HN 0.450 nan 8.250 nan 0.000 0.453 19 D N 0.224 120.363 120.400 -0.434 0.000 2.354 19 D HA 0.259 4.899 4.640 -0.000 0.000 0.247 19 D C -2.442 173.804 176.300 -0.090 0.000 1.138 19 D CA -1.978 51.883 54.000 -0.230 0.000 0.958 19 D CB 0.995 41.678 40.800 -0.196 0.000 1.144 19 D HN 0.058 nan 8.370 nan 0.000 0.458 20 P HA 0.168 nan 4.420 nan 0.000 0.272 20 P C -0.490 176.814 177.300 0.006 0.000 1.223 20 P CA -0.059 63.026 63.100 -0.026 0.000 0.784 20 P CB 0.814 32.491 31.700 -0.038 0.000 0.923 21 K N 1.696 122.115 120.400 0.032 0.000 2.395 21 K HA 0.537 4.857 4.320 -0.000 0.000 0.247 21 K C -0.289 176.364 176.600 0.088 0.000 0.973 21 K CA -0.857 55.473 56.287 0.072 0.000 0.828 21 K CB 2.489 35.052 32.500 0.105 0.000 1.272 21 K HN 0.298 nan 8.250 nan 0.000 0.439 22 R N 1.562 122.153 120.500 0.151 0.000 2.393 22 R HA 0.386 4.726 4.340 -0.000 0.000 0.310 22 R C -0.724 175.800 176.300 0.373 0.000 0.968 22 R CA -0.630 55.615 56.100 0.241 0.000 0.867 22 R CB 0.869 31.311 30.300 0.238 0.000 1.124 22 R HN 0.383 nan 8.270 nan 0.000 0.450 23 L N 4.652 126.103 121.223 0.379 0.000 2.259 23 L HA 0.270 4.610 4.340 -0.000 0.000 0.288 23 L C -0.748 176.405 176.870 0.472 0.000 1.051 23 L CA -0.667 54.411 54.840 0.396 0.000 0.824 23 L CB 0.384 42.558 42.059 0.192 0.000 1.206 23 L HN 0.529 nan 8.230 nan 0.000 0.429 24 Y N 4.015 124.405 120.300 0.151 0.000 2.383 24 Y HA 0.195 4.745 4.550 -0.000 0.000 0.344 24 Y C 0.186 176.004 175.900 -0.137 0.000 0.986 24 Y CA -0.527 57.378 58.100 -0.326 0.000 1.175 24 Y CB 0.952 39.117 38.460 -0.491 0.000 1.152 24 Y HN 0.594 nan 8.280 nan 0.000 0.511 25 C N 8.154 127.195 119.300 -0.432 0.000 2.585 25 C HA 0.165 4.625 4.460 -0.000 0.000 0.406 25 C C 1.854 176.558 174.990 -0.477 0.000 1.312 25 C CA -0.446 58.172 59.018 -0.666 0.000 1.924 25 C CB -0.503 26.810 27.740 -0.711 0.000 2.578 25 C HN 1.140 nan 8.230 nan 0.000 0.580 26 K N 3.497 123.682 120.400 -0.358 0.000 2.209 26 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 26 K C 0.717 177.169 176.600 -0.245 0.000 1.048 26 K CA 1.199 57.343 56.287 -0.238 0.000 0.940 26 K CB -0.145 32.015 32.500 -0.566 0.000 0.729 26 K HN 0.745 nan 8.250 nan 0.000 0.451 27 N N 0.047 118.573 118.700 -0.290 0.000 2.968 27 N HA 0.091 4.831 4.740 -0.000 0.000 0.271 27 N C -0.075 175.389 175.510 -0.077 0.000 1.174 27 N CA 0.809 53.754 53.050 -0.175 0.000 1.096 27 N CB 0.387 38.776 38.487 -0.163 0.000 1.403 27 N HN 0.387 nan 8.380 nan 0.000 0.522 28 G N 0.961 109.677 108.800 -0.140 0.000 2.231 28 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.206 28 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.206 28 G C 0.730 175.269 174.900 -0.603 0.000 0.996 28 G CA -0.048 44.917 45.100 -0.224 0.000 0.645 28 G HN 1.305 nan 8.290 nan 0.000 0.498 29 G N -0.718 107.686 108.800 -0.660 0.000 2.160 29 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.244 29 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.244 29 G C 0.190 174.374 174.900 -1.193 0.000 1.022 29 G CA 0.381 44.782 45.100 -1.164 0.000 0.741 29 G HN 1.216 nan 8.290 nan 0.000 0.508 30 F N -0.221 119.333 119.950 -0.660 0.000 2.410 30 F HA 0.641 5.168 4.527 0.000 0.000 0.348 30 F C 0.816 176.388 175.800 -0.380 0.000 1.106 30 F CA -0.771 57.014 58.000 -0.358 0.000 1.163 30 F CB 0.654 39.550 39.000 -0.174 0.000 1.129 30 F HN 0.005 nan 8.300 nan 0.000 0.516 31 F N 3.779 123.778 119.950 0.082 0.000 2.410 31 F HA 0.273 4.800 4.527 -0.000 0.000 0.348 31 F C 0.145 176.039 175.800 0.156 0.000 1.106 31 F CA -0.770 57.304 58.000 0.124 0.000 1.163 31 F CB 0.819 39.887 39.000 0.112 0.000 1.129 31 F HN 0.211 nan 8.300 nan 0.000 0.516 32 L N 5.257 126.691 121.223 0.351 0.000 2.513 32 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 32 L C 0.027 176.976 176.870 0.132 0.000 1.187 32 L CA 0.483 55.455 54.840 0.220 0.000 0.895 32 L CB 0.022 42.151 42.059 0.117 0.000 1.147 32 L HN 0.679 nan 8.230 nan 0.000 0.483 33 R N 5.514 126.054 120.500 0.067 0.000 2.599 33 R HA 0.628 4.968 4.340 -0.000 0.000 0.295 33 R C -1.422 174.810 176.300 -0.112 0.000 0.963 33 R CA -0.680 55.400 56.100 -0.033 0.000 0.883 33 R CB 1.054 31.303 30.300 -0.086 0.000 1.171 33 R HN 0.760 nan 8.270 nan 0.000 0.450 34 I N 5.172 125.660 120.570 -0.136 0.000 2.405 34 I HA 0.262 4.432 4.170 -0.000 0.000 0.280 34 I C -0.064 175.928 176.117 -0.208 0.000 1.027 34 I CA -0.804 60.420 61.300 -0.126 0.000 1.161 34 I CB 1.077 39.025 38.000 -0.088 0.000 1.300 34 I HN 0.523 nan 8.210 nan 0.000 0.463 35 H N 6.699 125.701 119.070 -0.114 0.000 2.815 35 H HA 0.080 4.636 4.556 -0.000 0.000 0.350 35 H C -1.638 173.529 175.328 -0.268 0.000 1.080 35 H CA -1.315 54.570 56.048 -0.272 0.000 1.433 35 H CB 0.810 30.479 29.762 -0.155 0.000 1.432 35 H HN 0.318 nan 8.280 nan 0.000 0.592 36 P HA -0.149 nan 4.420 nan 0.000 0.221 36 P C 0.796 178.059 177.300 -0.061 0.000 1.145 36 P CA 1.401 64.413 63.100 -0.148 0.000 0.795 36 P CB 0.148 31.757 31.700 -0.152 0.000 0.775 37 D N -2.369 118.008 120.400 -0.038 0.000 2.340 37 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 37 D C 1.419 177.716 176.300 -0.005 0.000 1.039 37 D CA 0.527 54.514 54.000 -0.021 0.000 0.866 37 D CB -0.853 39.927 40.800 -0.034 0.000 0.913 37 D HN 0.173 nan 8.370 nan 0.000 0.523 38 G N -0.048 108.756 108.800 0.008 0.000 2.195 38 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 38 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 38 G C 0.362 175.286 174.900 0.040 0.000 0.984 38 G CA -0.142 44.968 45.100 0.016 0.000 0.633 38 G HN 0.449 nan 8.290 nan 0.000 0.525 39 R N -0.245 120.297 120.500 0.070 0.000 2.641 39 R HA 0.537 4.877 4.340 -0.000 0.000 0.269 39 R C -0.245 176.187 176.300 0.220 0.000 1.074 39 R CA -0.057 56.108 56.100 0.109 0.000 1.133 39 R CB 1.356 31.660 30.300 0.008 0.000 1.029 39 R HN 0.101 nan 8.270 nan 0.000 0.488 40 V N 2.940 122.972 119.914 0.197 0.000 2.588 40 V HA 0.310 4.430 4.120 -0.000 0.000 0.304 40 V C -0.530 175.719 176.094 0.258 0.000 1.042 40 V CA -0.506 61.894 62.300 0.167 0.000 0.877 40 V CB 1.640 33.473 31.823 0.015 0.000 0.996 40 V HN 1.013 nan 8.190 nan 0.000 0.425 41 D N 2.953 123.473 120.400 0.200 0.000 3.145 41 D HA 0.622 5.262 4.640 -0.000 0.000 0.345 41 D C -0.246 176.113 176.300 0.098 0.000 1.391 41 D CA -0.130 53.967 54.000 0.162 0.000 0.930 41 D CB 1.387 42.299 40.800 0.185 0.000 1.451 41 D HN 0.737 nan 8.370 nan 0.000 0.555 42 G N -1.537 107.278 108.800 0.025 0.000 2.569 42 G HA2 0.727 4.687 3.960 -0.000 0.000 0.300 42 G HA3 0.727 4.687 3.960 -0.000 0.000 0.300 42 G C -0.938 174.085 174.900 0.206 0.000 1.269 42 G CA -0.608 44.541 45.100 0.081 0.000 0.959 42 G HN 1.250 nan 8.290 nan 0.000 0.478 43 V N -1.698 118.461 119.914 0.408 0.000 2.924 43 V HA 0.516 4.636 4.120 -0.000 0.000 0.300 43 V C 0.547 176.894 176.094 0.421 0.000 1.227 43 V CA -1.091 61.463 62.300 0.423 0.000 0.954 43 V CB 1.785 33.751 31.823 0.238 0.000 1.055 43 V HN 0.779 nan 8.190 nan 0.000 0.429 44 R N 0.256 120.914 120.500 0.263 0.000 2.153 44 R HA 0.058 4.398 4.340 -0.000 0.000 0.218 44 R C 0.555 177.015 176.300 0.268 0.000 1.072 44 R CA 0.587 56.778 56.100 0.151 0.000 0.990 44 R CB 0.301 30.547 30.300 -0.091 0.000 0.889 44 R HN 0.896 nan 8.270 nan 0.000 0.452 45 E N 2.665 122.960 120.200 0.158 0.000 2.161 45 E HA -0.066 4.284 4.350 -0.000 0.000 0.263 45 E C 0.743 177.303 176.600 -0.066 0.000 1.185 45 E CA 0.318 56.754 56.400 0.061 0.000 0.938 45 E CB 0.615 30.335 29.700 0.034 0.000 1.023 45 E HN -0.034 nan 8.360 nan 0.000 0.433 46 K N 2.462 122.778 120.400 -0.140 0.000 2.281 46 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 46 K C 1.112 177.537 176.600 -0.292 0.000 1.046 46 K CA 1.443 57.472 56.287 -0.429 0.000 0.938 46 K CB 0.020 32.367 32.500 -0.254 0.000 0.737 46 K HN 0.519 nan 8.250 nan 0.000 0.458 47 S N 0.029 115.634 115.700 -0.159 0.000 2.593 47 S HA -0.030 4.440 4.470 -0.000 0.000 0.217 47 S C 0.363 174.882 174.600 -0.135 0.000 0.966 47 S CA -0.368 57.755 58.200 -0.129 0.000 0.914 47 S CB -0.086 63.066 63.200 -0.080 0.000 0.776 47 S HN 0.232 nan 8.310 nan 0.000 0.523 48 D N 3.643 123.959 120.400 -0.141 0.000 2.525 48 D HA 0.018 4.658 4.640 -0.000 0.000 0.235 48 D C -1.047 175.130 176.300 -0.204 0.000 1.137 48 D CA -0.893 53.026 54.000 -0.135 0.000 0.868 48 D CB 1.341 42.091 40.800 -0.084 0.000 1.180 48 D HN 0.142 nan 8.370 nan 0.000 0.465 49 P HA -0.105 nan 4.420 nan 0.000 0.222 49 P C 0.396 177.416 177.300 -0.467 0.000 1.153 49 P CA 1.005 63.848 63.100 -0.428 0.000 0.798 49 P CB 0.239 31.594 31.700 -0.575 0.000 0.796 50 H N -0.058 118.960 119.070 -0.086 0.000 2.524 50 H HA 0.256 4.812 4.556 -0.000 0.000 0.299 50 H C 1.579 176.839 175.328 -0.113 0.000 1.074 50 H CA -0.003 55.978 56.048 -0.111 0.000 1.115 50 H CB -0.167 29.496 29.762 -0.165 0.000 1.522 50 H HN 0.347 nan 8.280 nan 0.000 0.543 51 I N -2.487 118.057 120.570 -0.043 0.000 4.057 51 I HA 0.227 4.397 4.170 -0.000 0.000 0.334 51 I C 0.219 176.321 176.117 -0.024 0.000 1.308 51 I CA -0.258 61.028 61.300 -0.023 0.000 1.125 51 I CB 0.263 38.230 38.000 -0.055 0.000 1.034 51 I HN -0.218 nan 8.210 nan 0.000 0.401 52 K N 3.492 123.864 120.400 -0.048 0.000 2.338 52 K HA 0.461 4.781 4.320 -0.000 0.000 0.290 52 K C -0.726 175.852 176.600 -0.037 0.000 1.069 52 K CA -0.097 56.165 56.287 -0.041 0.000 0.941 52 K CB 1.030 33.496 32.500 -0.056 0.000 1.023 52 K HN 0.317 nan 8.250 nan 0.000 0.477 53 L N 2.360 123.567 121.223 -0.026 0.000 2.334 53 L HA 0.349 4.689 4.340 -0.000 0.000 0.275 53 L C -0.135 176.713 176.870 -0.035 0.000 1.036 53 L CA -1.054 53.758 54.840 -0.047 0.000 0.807 53 L CB 1.253 43.278 42.059 -0.057 0.000 1.231 53 L HN 0.405 nan 8.230 nan 0.000 0.438 54 Q N 2.644 122.415 119.800 -0.049 0.000 2.413 54 Q HA 0.409 4.749 4.340 -0.000 0.000 0.258 54 Q C -1.414 174.596 176.000 0.017 0.000 1.037 54 Q CA -0.329 55.464 55.803 -0.017 0.000 0.764 54 Q CB 0.996 29.713 28.738 -0.035 0.000 1.217 54 Q HN 0.369 nan 8.270 nan 0.000 0.490 55 L N 3.078 124.336 121.223 0.058 0.000 2.290 55 L HA 0.494 4.834 4.340 -0.000 0.000 0.284 55 L C -0.117 176.846 176.870 0.155 0.000 1.078 55 L CA -0.303 54.601 54.840 0.106 0.000 0.815 55 L CB 0.864 43.003 42.059 0.133 0.000 1.162 55 L HN 0.666 nan 8.230 nan 0.000 0.435 56 Q N 2.371 122.279 119.800 0.179 0.000 2.356 56 Q HA 0.689 5.029 4.340 -0.000 0.000 0.270 56 Q C -0.885 175.241 176.000 0.210 0.000 1.058 56 Q CA -0.438 55.482 55.803 0.195 0.000 0.802 56 Q CB 2.153 31.010 28.738 0.197 0.000 1.303 56 Q HN 0.741 nan 8.270 nan 0.000 0.444 57 A N 2.880 125.805 122.820 0.176 0.000 2.331 57 A HA 0.422 4.742 4.320 -0.000 0.000 0.283 57 A C 0.284 177.937 177.584 0.115 0.000 1.142 57 A CA -0.291 51.834 52.037 0.146 0.000 0.812 57 A CB 0.780 19.840 19.000 0.099 0.000 1.074 57 A HN 0.899 nan 8.150 nan 0.000 0.497 58 E N 0.757 121.004 120.200 0.079 0.000 2.307 58 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 58 E C 0.281 176.836 176.600 -0.075 0.000 0.975 58 E CA 1.309 57.689 56.400 -0.034 0.000 0.878 58 E CB 0.216 29.747 29.700 -0.282 0.000 0.845 58 E HN 0.862 nan 8.360 nan 0.000 0.488 59 E N -2.126 118.051 120.200 -0.039 0.000 2.427 59 E HA 0.295 4.645 4.350 -0.000 0.000 0.279 59 E C -1.024 175.584 176.600 0.013 0.000 1.120 59 E CA -0.960 55.422 56.400 -0.030 0.000 0.869 59 E CB 0.234 29.896 29.700 -0.064 0.000 1.393 59 E HN -0.180 nan 8.360 nan 0.000 0.443 60 R N 0.196 120.704 120.500 0.014 0.000 2.485 60 R HA 0.200 4.540 4.340 -0.000 0.000 0.304 60 R C 0.942 177.289 176.300 0.078 0.000 0.934 60 R CA 1.855 57.974 56.100 0.032 0.000 1.102 60 R CB -0.279 30.029 30.300 0.015 0.000 0.906 60 R HN 0.899 nan 8.270 nan 0.000 0.407 61 G N 1.586 110.444 108.800 0.097 0.000 2.166 61 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 61 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 61 G C -0.057 174.996 174.900 0.255 0.000 0.986 61 G CA 0.203 45.400 45.100 0.161 0.000 0.683 61 G HN 0.465 nan 8.290 nan 0.000 0.527 62 V N 0.510 120.530 119.914 0.177 0.000 2.531 62 V HA 0.744 4.864 4.120 -0.000 0.000 0.301 62 V C 0.340 176.545 176.094 0.185 0.000 1.034 62 V CA -0.233 62.149 62.300 0.138 0.000 0.865 62 V CB 1.924 33.739 31.823 -0.013 0.000 0.995 62 V HN 1.144 nan 8.190 nan 0.000 0.424 63 V N 2.124 122.208 119.914 0.283 0.000 3.040 63 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 63 V C -0.244 176.085 176.094 0.392 0.000 1.115 63 V CA -0.664 61.836 62.300 0.333 0.000 0.998 63 V CB 2.297 34.322 31.823 0.337 0.000 1.042 63 V HN 0.916 nan 8.190 nan 0.000 0.433 64 S N 2.478 118.372 115.700 0.323 0.000 2.501 64 S HA 0.795 5.265 4.470 -0.000 0.000 0.301 64 S C -0.658 174.065 174.600 0.205 0.000 1.096 64 S CA -0.694 57.624 58.200 0.197 0.000 1.063 64 S CB 1.253 64.515 63.200 0.102 0.000 1.042 64 S HN 0.805 nan 8.310 nan 0.000 0.494 65 I N 2.613 123.285 120.570 0.170 0.000 2.328 65 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 65 I C 0.059 176.146 176.117 -0.049 0.000 1.012 65 I CA -0.429 60.879 61.300 0.014 0.000 1.195 65 I CB 1.299 39.218 38.000 -0.134 0.000 1.350 65 I HN 0.661 nan 8.210 nan 0.000 0.464 66 K N 5.448 125.766 120.400 -0.136 0.000 2.235 66 K HA 0.513 4.833 4.320 -0.000 0.000 0.266 66 K C 0.127 176.578 176.600 -0.248 0.000 0.980 66 K CA -0.535 55.532 56.287 -0.366 0.000 0.849 66 K CB 1.485 33.690 32.500 -0.491 0.000 1.098 66 K HN 0.736 nan 8.250 nan 0.000 0.445 67 G N 2.999 111.653 108.800 -0.244 0.000 2.372 67 G HA2 0.120 4.080 3.960 -0.000 0.000 0.286 67 G HA3 0.120 4.080 3.960 -0.000 0.000 0.286 67 G C 0.912 175.731 174.900 -0.135 0.000 1.153 67 G CA -0.632 44.380 45.100 -0.146 0.000 0.985 67 G HN 0.533 nan 8.290 nan 0.000 0.429 68 V N 2.891 122.748 119.914 -0.094 0.000 2.287 68 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 68 V C 2.976 179.046 176.094 -0.040 0.000 1.053 68 V CA 2.501 64.756 62.300 -0.074 0.000 1.027 68 V CB -0.400 31.388 31.823 -0.057 0.000 0.646 68 V HN 0.713 nan 8.190 nan 0.000 0.447 69 S N -0.176 115.526 115.700 0.005 0.000 2.345 69 S HA -0.109 4.361 4.470 -0.000 0.000 0.220 69 S C 2.060 176.690 174.600 0.050 0.000 1.031 69 S CA 1.439 59.681 58.200 0.069 0.000 0.996 69 S CB -0.348 62.982 63.200 0.216 0.000 0.882 69 S HN 0.596 nan 8.310 nan 0.000 0.445 70 A N 0.958 123.785 122.820 0.011 0.000 2.119 70 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 70 A C 1.024 178.572 177.584 -0.060 0.000 1.153 70 A CA 1.228 53.234 52.037 -0.052 0.000 0.692 70 A CB -0.955 17.988 19.000 -0.095 0.000 0.799 70 A HN 0.823 nan 8.150 nan 0.000 0.458 71 N N -1.287 117.361 118.700 -0.086 0.000 2.725 71 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 71 N C -0.361 175.066 175.510 -0.138 0.000 1.031 71 N CA 1.046 54.026 53.050 -0.116 0.000 0.720 71 N CB -1.010 37.448 38.487 -0.048 0.000 0.930 71 N HN 0.689 nan 8.380 nan 0.000 0.543 72 R N 0.067 120.442 120.500 -0.208 0.000 2.808 72 R HA 0.435 4.775 4.340 -0.000 0.000 0.272 72 R C -1.169 174.951 176.300 -0.301 0.000 0.995 72 R CA -0.709 55.308 56.100 -0.138 0.000 0.917 72 R CB 1.017 31.291 30.300 -0.043 0.000 1.217 72 R HN 0.090 nan 8.270 nan 0.000 0.471 73 Y N 1.168 121.441 120.300 -0.045 0.000 2.330 73 Y HA 0.280 4.830 4.550 0.000 0.000 0.336 73 Y C 0.095 175.972 175.900 -0.039 0.000 1.036 73 Y CA -0.947 57.119 58.100 -0.056 0.000 1.125 73 Y CB 1.058 39.457 38.460 -0.102 0.000 1.194 73 Y HN 0.336 nan 8.280 nan 0.000 0.469 74 L N 3.685 124.962 121.223 0.089 0.000 2.513 74 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 74 L C -0.169 176.830 176.870 0.214 0.000 1.187 74 L CA 0.265 55.150 54.840 0.074 0.000 0.895 74 L CB -0.416 41.619 42.059 -0.041 0.000 1.147 74 L HN 0.721 nan 8.230 nan 0.000 0.483 75 A N 6.065 128.979 122.820 0.156 0.000 2.414 75 A HA 0.722 5.042 4.320 -0.000 0.000 0.306 75 A C -0.892 176.808 177.584 0.194 0.000 1.054 75 A CA -0.725 51.423 52.037 0.186 0.000 0.724 75 A CB 1.299 20.338 19.000 0.065 0.000 1.267 75 A HN 0.804 nan 8.150 nan 0.000 0.418 76 M N 2.404 122.178 119.600 0.291 0.000 2.238 76 M HA 0.514 4.994 4.480 -0.000 0.000 0.350 76 M C -0.567 175.883 176.300 0.251 0.000 1.138 76 M CA -0.196 55.277 55.300 0.289 0.000 1.040 76 M CB 0.974 33.880 32.600 0.509 0.000 1.639 76 M HN 0.503 nan 8.290 nan 0.000 0.451 77 K N 2.802 123.267 120.400 0.108 0.000 2.090 77 K HA 0.199 4.519 4.320 -0.000 0.000 0.249 77 K C 0.740 177.223 176.600 -0.195 0.000 0.995 77 K CA -0.212 56.101 56.287 0.042 0.000 0.914 77 K CB 0.673 33.175 32.500 0.003 0.000 1.057 77 K HN 0.880 nan 8.250 nan 0.000 0.462 78 E N 0.740 120.795 120.200 -0.241 0.000 2.147 78 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 78 E C 0.396 176.884 176.600 -0.187 0.000 1.005 78 E CA 2.106 58.222 56.400 -0.474 0.000 0.810 78 E CB -0.063 29.603 29.700 -0.057 0.000 0.736 78 E HN 0.583 nan 8.360 nan 0.000 0.460 79 D N -0.495 119.848 120.400 -0.095 0.000 2.340 79 D HA 0.077 4.717 4.640 -0.000 0.000 0.220 79 D C 1.304 177.428 176.300 -0.292 0.000 1.039 79 D CA 0.678 54.617 54.000 -0.101 0.000 0.866 79 D CB 0.416 41.176 40.800 -0.066 0.000 0.913 79 D HN 0.436 nan 8.370 nan 0.000 0.523 80 G N 0.964 109.627 108.800 -0.229 0.000 2.131 80 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 80 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 80 G C 0.093 174.921 174.900 -0.120 0.000 0.990 80 G CA -0.061 44.860 45.100 -0.299 0.000 0.671 80 G HN 0.711 nan 8.290 nan 0.000 0.521 81 R N -0.169 120.285 120.500 -0.077 0.000 2.486 81 R HA 0.810 5.150 4.340 -0.000 0.000 0.286 81 R C 0.003 176.100 176.300 -0.338 0.000 0.999 81 R CA -0.915 55.120 56.100 -0.108 0.000 0.993 81 R CB 1.295 31.628 30.300 0.054 0.000 1.084 81 R HN 0.180 nan 8.270 nan 0.000 0.487 82 L N 2.950 123.613 121.223 -0.934 0.000 2.360 82 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 82 L C -0.553 176.078 176.870 -0.399 0.000 1.057 82 L CA -1.175 53.281 54.840 -0.640 0.000 0.803 82 L CB 1.288 42.875 42.059 -0.787 0.000 1.207 82 L HN 0.680 nan 8.230 nan 0.000 0.445 83 L N 0.441 121.563 121.223 -0.169 0.000 2.869 83 L HA 0.837 5.177 4.340 -0.000 0.000 0.265 83 L C -1.179 175.678 176.870 -0.021 0.000 1.011 83 L CA -0.854 53.946 54.840 -0.066 0.000 0.913 83 L CB 1.624 43.664 42.059 -0.031 0.000 1.490 83 L HN 0.487 nan 8.230 nan 0.000 0.410 84 A N 0.911 123.731 122.820 0.001 0.000 2.277 84 A HA 0.759 5.079 4.320 -0.000 0.000 0.318 84 A C 0.047 177.653 177.584 0.037 0.000 1.339 84 A CA -0.067 51.980 52.037 0.016 0.000 0.875 84 A CB 0.624 19.618 19.000 -0.010 0.000 1.158 84 A HN 0.997 nan 8.150 nan 0.000 0.514 85 S N 1.469 117.209 115.700 0.066 0.000 2.579 85 S HA 0.181 4.651 4.470 -0.000 0.000 0.275 85 S C 1.314 175.986 174.600 0.120 0.000 1.345 85 S CA -0.090 58.153 58.200 0.070 0.000 1.031 85 S CB 0.879 64.105 63.200 0.044 0.000 0.892 85 S HN 0.654 nan 8.310 nan 0.000 0.529 86 K N 1.944 122.394 120.400 0.084 0.000 2.062 86 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 86 K C 0.592 177.285 176.600 0.155 0.000 1.051 86 K CA 1.187 57.534 56.287 0.099 0.000 0.941 86 K CB -0.243 32.288 32.500 0.052 0.000 0.719 86 K HN 0.706 nan 8.250 nan 0.000 0.440 87 S N -1.162 114.578 115.700 0.067 0.000 2.600 87 S HA 0.491 4.961 4.470 -0.000 0.000 0.300 87 S C -0.454 174.024 174.600 -0.205 0.000 1.087 87 S CA -1.182 56.998 58.200 -0.033 0.000 0.965 87 S CB 1.898 65.075 63.200 -0.039 0.000 1.089 87 S HN -0.153 nan 8.310 nan 0.000 0.496 88 V N 2.828 122.462 119.914 -0.467 0.000 2.529 88 V HA 0.384 4.504 4.120 -0.000 0.000 0.292 88 V C 1.091 177.020 176.094 -0.275 0.000 1.028 88 V CA 0.507 62.472 62.300 -0.559 0.000 1.074 88 V CB 0.024 31.463 31.823 -0.640 0.000 0.958 88 V HN 1.170 nan 8.190 nan 0.000 0.481 89 T N 0.416 114.816 114.554 -0.256 0.000 2.762 89 T HA 0.330 4.680 4.350 -0.000 0.000 0.272 89 T C 0.716 175.340 174.700 -0.126 0.000 0.982 89 T CA -0.083 61.936 62.100 -0.135 0.000 1.013 89 T CB 1.618 70.433 68.868 -0.089 0.000 1.309 89 T HN 0.636 nan 8.240 nan 0.000 0.572 90 D N -0.715 119.657 120.400 -0.047 0.000 2.363 90 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 90 D C 0.890 177.136 176.300 -0.089 0.000 0.994 90 D CA 0.404 54.410 54.000 0.010 0.000 0.890 90 D CB -0.106 40.679 40.800 -0.026 0.000 0.906 90 D HN 0.809 nan 8.370 nan 0.000 0.530 91 E N -0.612 119.497 120.200 -0.150 0.000 2.476 91 E HA 0.118 4.468 4.350 -0.000 0.000 0.196 91 E C 0.576 176.968 176.600 -0.346 0.000 1.029 91 E CA -0.207 56.091 56.400 -0.170 0.000 0.896 91 E CB 0.327 30.041 29.700 0.023 0.000 1.012 91 E HN 0.227 nan 8.360 nan 0.000 0.475 92 C N 0.982 119.964 119.300 -0.530 0.000 2.614 92 C HA 0.271 4.731 4.460 -0.000 0.000 0.299 92 C C -0.056 174.294 174.990 -1.067 0.000 1.293 92 C CA -0.417 58.202 59.018 -0.666 0.000 1.713 92 C CB -1.527 25.838 27.740 -0.625 0.000 1.890 92 C HN 0.150 nan 8.230 nan 0.000 0.602 93 F N 0.126 119.629 119.950 -0.745 0.000 2.508 93 F HA 0.697 5.224 4.527 -0.000 0.000 0.325 93 F C -0.185 174.930 175.800 -1.143 0.000 1.090 93 F CA -1.065 56.525 58.000 -0.684 0.000 0.945 93 F CB 0.836 39.576 39.000 -0.433 0.000 1.156 93 F HN -0.059 nan 8.300 nan 0.000 0.463 94 F N 0.993 120.971 119.950 0.047 0.000 2.599 94 F HA 0.486 5.013 4.527 0.000 0.000 0.311 94 F C -0.842 174.927 175.800 -0.052 0.000 1.076 94 F CA -1.369 56.611 58.000 -0.032 0.000 0.937 94 F CB 1.417 40.512 39.000 0.158 0.000 1.282 94 F HN 0.189 nan 8.300 nan 0.000 0.460 95 F N 1.448 121.565 119.950 0.279 0.000 2.404 95 F HA 0.187 4.714 4.527 -0.000 0.000 0.359 95 F C 0.613 176.466 175.800 0.089 0.000 1.134 95 F CA -0.338 57.745 58.000 0.138 0.000 1.160 95 F CB 0.469 39.503 39.000 0.055 0.000 1.186 95 F HN 0.423 nan 8.300 nan 0.000 0.526 96 E N 5.711 126.058 120.200 0.244 0.000 2.180 96 E HA 0.179 4.529 4.350 -0.000 0.000 0.283 96 E C -0.459 176.131 176.600 -0.016 0.000 1.061 96 E CA -0.499 55.873 56.400 -0.046 0.000 0.861 96 E CB 0.670 30.440 29.700 0.116 0.000 1.056 96 E HN 0.581 nan 8.360 nan 0.000 0.407 97 R N 5.078 125.520 120.500 -0.097 0.000 2.513 97 R HA 0.241 4.581 4.340 -0.000 0.000 0.301 97 R C -1.411 174.881 176.300 -0.013 0.000 0.968 97 R CA -0.879 55.215 56.100 -0.010 0.000 0.872 97 R CB 0.928 31.253 30.300 0.042 0.000 1.177 97 R HN 0.445 nan 8.270 nan 0.000 0.444 98 L N 4.893 126.126 121.223 0.015 0.000 2.334 98 L HA 0.259 4.599 4.340 -0.000 0.000 0.286 98 L C -0.169 176.729 176.870 0.048 0.000 1.108 98 L CA 0.177 55.039 54.840 0.036 0.000 0.875 98 L CB 0.447 42.527 42.059 0.034 0.000 1.246 98 L HN 0.611 nan 8.230 nan 0.000 0.439 99 E N 1.869 122.113 120.200 0.075 0.000 2.416 99 E HA 0.012 4.362 4.350 -0.000 0.000 0.254 99 E C 1.183 177.823 176.600 0.066 0.000 1.241 99 E CA 0.667 57.115 56.400 0.080 0.000 0.969 99 E CB 0.568 30.335 29.700 0.112 0.000 0.999 99 E HN 0.720 nan 8.360 nan 0.000 0.481 100 S N 0.602 116.337 115.700 0.059 0.000 2.474 100 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 100 S C 0.989 175.620 174.600 0.051 0.000 0.997 100 S CA 0.959 59.185 58.200 0.044 0.000 0.949 100 S CB -0.241 62.981 63.200 0.037 0.000 0.766 100 S HN 0.506 nan 8.310 nan 0.000 0.517 101 N N 1.722 120.475 118.700 0.089 0.000 2.398 101 N HA 0.015 4.755 4.740 -0.000 0.000 0.188 101 N C -0.129 175.412 175.510 0.051 0.000 1.122 101 N CA 0.335 53.456 53.050 0.118 0.000 0.866 101 N CB -0.861 37.764 38.487 0.230 0.000 0.970 101 N HN 0.380 nan 8.380 nan 0.000 0.462 102 N N -1.150 117.556 118.700 0.010 0.000 2.869 102 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 102 N C -1.453 173.925 175.510 -0.220 0.000 1.104 102 N CA 0.515 53.503 53.050 -0.103 0.000 0.760 102 N CB -1.726 36.661 38.487 -0.166 0.000 1.108 102 N HN 0.390 nan 8.380 nan 0.000 0.555 103 Y N 0.455 120.786 120.300 0.052 0.000 2.509 103 Y HA 0.495 5.045 4.550 -0.000 0.000 0.341 103 Y C 0.823 176.777 175.900 0.091 0.000 1.038 103 Y CA -0.724 57.425 58.100 0.082 0.000 1.089 103 Y CB 1.133 39.635 38.460 0.069 0.000 1.241 103 Y HN -0.115 nan 8.280 nan 0.000 0.468 104 N N 0.325 119.217 118.700 0.321 0.000 2.492 104 N HA 0.532 5.272 4.740 -0.000 0.000 0.289 104 N C -0.906 174.717 175.510 0.189 0.000 1.133 104 N CA -0.436 52.713 53.050 0.164 0.000 0.961 104 N CB 1.440 40.014 38.487 0.145 0.000 1.186 104 N HN 0.636 nan 8.380 nan 0.000 0.493 105 T N -1.739 112.792 114.554 -0.038 0.000 2.912 105 T HA 0.527 4.877 4.350 -0.000 0.000 0.299 105 T C -1.278 173.322 174.700 -0.167 0.000 1.052 105 T CA -0.638 61.539 62.100 0.128 0.000 0.996 105 T CB 0.567 69.611 68.868 0.293 0.000 1.070 105 T HN 0.269 nan 8.240 nan 0.000 0.465 106 Y N 1.012 121.475 120.300 0.272 0.000 2.464 106 Y HA 0.552 5.102 4.550 -0.000 0.000 0.326 106 Y C 0.604 176.643 175.900 0.231 0.000 0.969 106 Y CA -0.983 57.210 58.100 0.156 0.000 1.270 106 Y CB 1.402 39.759 38.460 -0.172 0.000 1.103 106 Y HN 0.614 nan 8.280 nan 0.000 0.491 107 R N 1.736 122.442 120.500 0.344 0.000 2.312 107 R HA 0.401 4.741 4.340 -0.000 0.000 0.311 107 R C 0.073 176.583 176.300 0.349 0.000 1.004 107 R CA -0.426 55.781 56.100 0.178 0.000 0.902 107 R CB 0.972 31.269 30.300 -0.004 0.000 1.073 107 R HN 0.600 nan 8.270 nan 0.000 0.457 108 S N 2.681 118.602 115.700 0.368 0.000 2.546 108 S HA -0.026 4.444 4.470 -0.000 0.000 0.290 108 S C 1.198 175.712 174.600 -0.143 0.000 1.262 108 S CA 0.014 58.343 58.200 0.215 0.000 1.083 108 S CB 0.532 63.919 63.200 0.312 0.000 0.859 108 S HN 0.763 nan 8.310 nan 0.000 0.495 109 R N 3.647 123.869 120.500 -0.463 0.000 2.189 109 R HA 0.024 4.364 4.340 -0.000 0.000 0.218 109 R C 2.115 178.192 176.300 -0.372 0.000 1.074 109 R CA 1.488 57.210 56.100 -0.628 0.000 0.991 109 R CB -0.047 29.797 30.300 -0.761 0.000 0.883 109 R HN 0.726 nan 8.270 nan 0.000 0.457 110 K N -1.055 119.089 120.400 -0.427 0.000 2.166 110 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 110 K C -0.173 175.942 176.600 -0.809 0.000 1.052 110 K CA 0.693 56.609 56.287 -0.618 0.000 0.969 110 K CB 0.353 32.373 32.500 -0.800 0.000 0.761 110 K HN 0.097 nan 8.250 nan 0.000 0.459 111 Y N 1.751 121.930 120.300 -0.202 0.000 2.696 111 Y HA 0.131 4.681 4.550 -0.000 0.000 0.378 111 Y C 0.841 176.497 175.900 -0.407 0.000 1.012 111 Y CA -0.469 57.376 58.100 -0.426 0.000 1.396 111 Y CB -0.013 38.133 38.460 -0.524 0.000 1.415 111 Y HN 0.133 nan 8.280 nan 0.000 0.569 112 T N -3.345 111.093 114.554 -0.193 0.000 2.902 112 T HA -0.327 4.023 4.350 -0.000 0.000 0.260 112 T C 1.482 176.114 174.700 -0.113 0.000 1.064 112 T CA 2.019 64.074 62.100 -0.076 0.000 1.152 112 T CB -0.445 68.409 68.868 -0.023 0.000 0.810 112 T HN 0.505 nan 8.240 nan 0.000 0.523 113 S N -1.516 114.040 115.700 -0.240 0.000 2.568 113 S HA 0.345 4.815 4.470 -0.000 0.000 0.232 113 S C -0.379 174.313 174.600 0.152 0.000 0.975 113 S CA -1.120 57.021 58.200 -0.097 0.000 0.949 113 S CB -0.103 63.068 63.200 -0.048 0.000 0.829 113 S HN 0.549 nan 8.310 nan 0.000 0.479 114 W N 0.852 122.177 121.300 0.042 0.000 2.761 114 W HA 0.629 5.289 4.660 -0.000 0.000 0.340 114 W C -1.032 175.525 176.519 0.063 0.000 1.072 114 W CA -2.066 55.357 57.345 0.130 0.000 1.215 114 W CB 0.429 29.992 29.460 0.172 0.000 1.420 114 W HN 0.019 nan 8.180 nan 0.000 0.519 115 Y N -0.269 120.277 120.300 0.409 0.000 2.549 115 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 115 Y C 0.378 176.417 175.900 0.232 0.000 1.053 115 Y CA -1.495 56.790 58.100 0.309 0.000 1.105 115 Y CB 0.736 39.357 38.460 0.268 0.000 1.258 115 Y HN -0.059 nan 8.280 nan 0.000 0.478 116 V N 2.492 122.587 119.914 0.302 0.000 2.521 116 V HA 0.583 4.703 4.120 -0.000 0.000 0.286 116 V C 0.109 176.401 176.094 0.330 0.000 1.034 116 V CA 0.081 62.441 62.300 0.099 0.000 1.045 116 V CB 0.070 31.722 31.823 -0.285 0.000 0.974 116 V HN 0.856 nan 8.190 nan 0.000 0.480 117 A N 5.936 128.957 122.820 0.335 0.000 2.594 117 A HA 0.862 5.182 4.320 -0.000 0.000 0.295 117 A C -1.389 176.354 177.584 0.266 0.000 1.071 117 A CA -0.629 51.636 52.037 0.380 0.000 0.685 117 A CB 1.472 20.608 19.000 0.228 0.000 1.285 117 A HN 0.663 nan 8.150 nan 0.000 0.405 118 L N 1.337 122.644 121.223 0.140 0.000 2.362 118 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 118 L C 0.027 176.858 176.870 -0.065 0.000 1.002 118 L CA -0.796 54.060 54.840 0.028 0.000 0.818 118 L CB 2.192 44.252 42.059 0.001 0.000 1.298 118 L HN 0.781 nan 8.230 nan 0.000 0.420 119 K N 1.172 121.501 120.400 -0.118 0.000 2.138 119 K HA 0.270 4.590 4.320 -0.000 0.000 0.251 119 K C 0.833 177.361 176.600 -0.121 0.000 1.015 119 K CA -0.505 55.711 56.287 -0.120 0.000 0.917 119 K CB 0.892 33.305 32.500 -0.144 0.000 1.021 119 K HN 0.465 nan 8.250 nan 0.000 0.485 120 R N 0.181 120.658 120.500 -0.037 0.000 2.241 120 R HA -0.117 4.223 4.340 -0.000 0.000 0.224 120 R C 1.798 178.170 176.300 0.120 0.000 1.101 120 R CA 1.648 57.795 56.100 0.077 0.000 0.995 120 R CB -0.463 29.857 30.300 0.033 0.000 0.870 120 R HN 0.745 nan 8.270 nan 0.000 0.463 121 T N -3.269 111.235 114.554 -0.083 0.000 3.081 121 T HA 0.160 4.510 4.350 -0.000 0.000 0.255 121 T C 1.363 175.800 174.700 -0.437 0.000 1.113 121 T CA 0.588 62.609 62.100 -0.132 0.000 1.082 121 T CB 0.617 69.408 68.868 -0.129 0.000 0.939 121 T HN 0.383 nan 8.240 nan 0.000 0.506 122 G N 0.625 108.810 108.800 -1.025 0.000 2.141 122 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.231 122 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.231 122 G C -0.338 174.179 174.900 -0.638 0.000 0.984 122 G CA -0.097 44.048 45.100 -1.592 0.000 0.660 122 G HN 0.696 nan 8.290 nan 0.000 0.525 123 Q N -0.609 118.941 119.800 -0.416 0.000 2.345 123 Q HA 0.586 4.926 4.340 -0.000 0.000 0.268 123 Q C 0.227 176.117 176.000 -0.184 0.000 1.054 123 Q CA -1.337 54.309 55.803 -0.261 0.000 0.835 123 Q CB 1.517 30.084 28.738 -0.285 0.000 1.339 123 Q HN 0.619 nan 8.270 nan 0.000 0.447 124 Y N -0.082 120.170 120.300 -0.080 0.000 2.683 124 Y HA 0.145 4.695 4.550 -0.000 0.000 0.340 124 Y C -0.464 175.409 175.900 -0.045 0.000 1.245 124 Y CA -0.432 57.646 58.100 -0.037 0.000 1.485 124 Y CB 0.441 38.895 38.460 -0.010 0.000 1.328 124 Y HN 0.427 nan 8.280 nan 0.000 0.603 125 K N 5.047 125.586 120.400 0.232 0.000 2.206 125 K HA 0.429 4.749 4.320 -0.000 0.000 0.264 125 K C -0.941 175.797 176.600 0.231 0.000 0.967 125 K CA -0.700 55.653 56.287 0.109 0.000 0.844 125 K CB 0.723 33.256 32.500 0.055 0.000 1.099 125 K HN 0.940 nan 8.250 nan 0.000 0.441 126 L N 4.084 125.375 121.223 0.114 0.000 2.540 126 L HA -0.041 4.299 4.340 -0.000 0.000 0.276 126 L C 1.725 178.529 176.870 -0.110 0.000 1.212 126 L CA 0.293 55.160 54.840 0.044 0.000 0.893 126 L CB 0.602 42.616 42.059 -0.076 0.000 1.138 126 L HN 1.092 nan 8.230 nan 0.000 0.491 127 G N 1.509 110.189 108.800 -0.201 0.000 2.476 127 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 127 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 127 G C 1.536 175.893 174.900 -0.905 0.000 1.164 127 G CA 0.964 45.889 45.100 -0.292 0.000 0.768 127 G HN 0.776 nan 8.290 nan 0.000 0.560 128 S N 0.124 114.999 115.700 -1.375 0.000 2.484 128 S HA -0.090 4.380 4.470 -0.000 0.000 0.250 128 S C 1.694 176.058 174.600 -0.393 0.000 0.995 128 S CA 1.588 59.140 58.200 -1.079 0.000 0.967 128 S CB -0.133 62.643 63.200 -0.705 0.000 0.752 128 S HN 0.528 nan 8.310 nan 0.000 0.517 129 K N 1.438 121.681 120.400 -0.261 0.000 2.387 129 K HA 0.113 4.433 4.320 -0.000 0.000 0.203 129 K C 0.263 176.860 176.600 -0.004 0.000 1.030 129 K CA 0.267 56.499 56.287 -0.090 0.000 1.099 129 K CB 0.851 33.304 32.500 -0.078 0.000 0.863 129 K HN 0.577 nan 8.250 nan 0.000 0.529 130 T N -1.180 113.406 114.554 0.054 0.000 2.882 130 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 130 T C 0.372 175.209 174.700 0.228 0.000 0.992 130 T CA -0.688 61.507 62.100 0.159 0.000 1.076 130 T CB 1.963 71.012 68.868 0.302 0.000 0.961 130 T HN 0.123 nan 8.240 nan 0.000 0.490 131 G N 2.074 110.940 108.800 0.110 0.000 2.642 131 G HA2 0.632 4.592 3.960 -0.000 0.000 0.293 131 G HA3 0.632 4.592 3.960 -0.000 0.000 0.293 131 G C -2.121 172.740 174.900 -0.066 0.000 1.341 131 G CA -1.761 43.404 45.100 0.107 0.000 0.916 131 G HN 0.446 nan 8.290 nan 0.000 0.474 132 P HA -0.041 nan 4.420 nan 0.000 0.218 132 P C 1.551 178.797 177.300 -0.090 0.000 1.149 132 P CA 1.399 64.444 63.100 -0.093 0.000 0.817 132 P CB 0.212 31.947 31.700 0.058 0.000 0.785 133 G N -0.442 108.332 108.800 -0.044 0.000 3.124 133 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.212 133 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.212 133 G C 0.502 175.362 174.900 -0.066 0.000 1.181 133 G CA -0.108 44.967 45.100 -0.042 0.000 0.803 133 G HN 0.345 nan 8.290 nan 0.000 0.529 134 Q N -0.277 119.462 119.800 -0.100 0.000 2.257 134 Q HA 0.292 4.632 4.340 -0.000 0.000 0.255 134 Q C 0.943 176.855 176.000 -0.145 0.000 0.920 134 Q CA -0.483 55.256 55.803 -0.106 0.000 0.927 134 Q CB 2.016 30.699 28.738 -0.091 0.000 1.229 134 Q HN 0.197 nan 8.270 nan 0.000 0.433 135 K N 1.899 122.214 120.400 -0.141 0.000 2.288 135 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 135 K C 1.434 177.898 176.600 -0.226 0.000 1.048 135 K CA 1.133 57.304 56.287 -0.194 0.000 0.956 135 K CB 0.079 32.484 32.500 -0.158 0.000 0.746 135 K HN 0.713 nan 8.250 nan 0.000 0.461 136 A N 1.356 124.077 122.820 -0.166 0.000 2.014 136 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 136 A C 1.920 179.415 177.584 -0.149 0.000 1.163 136 A CA 1.090 53.033 52.037 -0.157 0.000 0.652 136 A CB -0.556 18.402 19.000 -0.070 0.000 0.808 136 A HN 0.545 nan 8.150 nan 0.000 0.449 137 I N -2.685 117.825 120.570 -0.100 0.000 3.684 137 I HA 0.251 4.421 4.170 -0.000 0.000 0.304 137 I C -0.202 175.992 176.117 0.128 0.000 1.278 137 I CA -0.032 61.303 61.300 0.059 0.000 1.272 137 I CB -0.149 37.728 38.000 -0.205 0.000 1.029 137 I HN 0.000 nan 8.210 nan 0.000 0.458 138 L N 1.772 122.906 121.223 -0.148 0.000 2.276 138 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 138 L C -0.916 175.827 176.870 -0.212 0.000 1.061 138 L CA -0.277 54.495 54.840 -0.113 0.000 0.807 138 L CB 0.544 42.341 42.059 -0.437 0.000 1.177 138 L HN -0.021 nan 8.230 nan 0.000 0.429 139 F N 3.170 123.255 119.950 0.226 0.000 2.593 139 F HA 0.600 5.127 4.527 0.000 0.000 0.320 139 F C -0.394 175.657 175.800 0.420 0.000 1.060 139 F CA -0.870 57.314 58.000 0.306 0.000 0.940 139 F CB 1.926 41.117 39.000 0.319 0.000 1.268 139 F HN 0.157 nan 8.300 nan 0.000 0.475 140 L N 4.205 125.756 121.223 0.547 0.000 2.343 140 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 140 L C -2.674 174.387 176.870 0.317 0.000 0.996 140 L CA -2.345 52.709 54.840 0.356 0.000 0.831 140 L CB 1.577 43.774 42.059 0.230 0.000 1.232 140 L HN 0.225 nan 8.230 nan 0.000 0.413 141 P HA 0.365 nan 4.420 nan 0.000 0.275 141 P C -1.116 176.297 177.300 0.187 0.000 1.227 141 P CA 0.050 63.295 63.100 0.242 0.000 0.781 141 P CB 0.650 32.482 31.700 0.220 0.000 0.906 142 M N 1.513 121.235 119.600 0.203 0.000 2.124 142 M HA 0.203 4.683 4.480 -0.000 0.000 0.280 142 M C -0.118 176.262 176.300 0.133 0.000 0.954 142 M CA -0.608 54.793 55.300 0.169 0.000 0.958 142 M CB 1.838 34.584 32.600 0.243 0.000 1.611 142 M HN 0.276 nan 8.290 nan 0.000 0.449 143 S N 2.087 117.845 115.700 0.096 0.000 2.558 143 S HA 0.560 5.030 4.470 -0.000 0.000 0.293 143 S C -0.049 174.577 174.600 0.044 0.000 1.292 143 S CA -0.161 58.080 58.200 0.068 0.000 1.063 143 S CB 0.607 63.843 63.200 0.060 0.000 0.831 143 S HN 0.787 nan 8.310 nan 0.000 0.499 144 A N 0.000 122.832 122.820 0.019 0.000 2.254 144 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 144 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 144 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486