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 3hx8_1_C DATA FIRST_RESID 25 DATA SEQUENCE AKEAIEAANA DFVKAYNSKD AAGVASKYXD DAAAFPPDXA RVDGRQNIQK DATA SEQUENCE LWQGAXDXGI SELKLTTLDV QESGDFAFES GSFSLKAPGK DSKLVDAAGK DATA SEQUENCE YVVVWRKGQD GGWKLYRDIW NSDPAK 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.266 177.584 -0.530 0.000 1.274 25 A CA 0.000 51.736 52.037 -0.503 0.000 0.836 25 A CB 0.000 18.541 19.000 -0.766 0.000 0.831 26 K N 1.101 121.315 120.400 -0.308 0.000 1.984 26 K HA 0.010 4.330 4.320 -0.000 0.000 0.209 26 K C 1.887 178.351 176.600 -0.226 0.000 1.046 26 K CA 2.828 58.954 56.287 -0.268 0.000 0.934 26 K CB -0.457 31.948 32.500 -0.159 0.000 0.717 26 K HN 0.483 nan 8.250 nan 0.000 0.438 27 E N 0.333 120.443 120.200 -0.150 0.000 2.150 27 E HA -0.008 4.341 4.350 -0.000 0.000 0.193 27 E C 1.978 178.499 176.600 -0.132 0.000 0.985 27 E CA 1.360 57.693 56.400 -0.111 0.000 0.814 27 E CB -0.966 28.695 29.700 -0.065 0.000 0.752 27 E HN 0.561 nan 8.360 nan 0.000 0.466 28 A N 0.714 123.441 122.820 -0.155 0.000 1.883 28 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 28 A C 2.314 179.707 177.584 -0.319 0.000 1.186 28 A CA 1.715 53.663 52.037 -0.149 0.000 0.624 28 A CB -0.293 18.669 19.000 -0.064 0.000 0.822 28 A HN 0.447 nan 8.150 nan 0.000 0.444 29 I N 0.249 120.482 120.570 -0.562 0.000 2.179 29 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 29 I C 2.320 178.198 176.117 -0.398 0.000 1.088 29 I CA 1.477 62.298 61.300 -0.798 0.000 1.357 29 I CB -1.702 35.761 38.000 -0.895 0.000 1.051 29 I HN 0.459 nan 8.210 nan 0.000 0.409 30 E N 0.691 120.746 120.200 -0.240 0.000 2.110 30 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 30 E C 2.313 178.867 176.600 -0.077 0.000 0.988 30 E CA 1.317 57.649 56.400 -0.113 0.000 0.804 30 E CB -0.122 29.530 29.700 -0.079 0.000 0.745 30 E HN 0.493 nan 8.360 nan 0.000 0.458 31 A N 1.441 124.207 122.820 -0.090 0.000 1.898 31 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 31 A C 2.393 179.971 177.584 -0.011 0.000 1.181 31 A CA 1.576 53.589 52.037 -0.039 0.000 0.620 31 A CB -0.595 18.386 19.000 -0.033 0.000 0.819 31 A HN 0.293 nan 8.150 nan 0.000 0.442 32 A N 0.271 123.064 122.820 -0.045 0.000 1.902 32 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 32 A C 1.910 179.583 177.584 0.148 0.000 1.181 32 A CA 1.865 53.938 52.037 0.060 0.000 0.623 32 A CB -0.630 18.384 19.000 0.023 0.000 0.818 32 A HN 0.527 nan 8.150 nan 0.000 0.443 33 N N 0.369 119.116 118.700 0.078 0.000 2.244 33 N HA -0.070 4.669 4.740 -0.000 0.000 0.183 33 N C 1.821 177.385 175.510 0.091 0.000 1.016 33 N CA 1.435 54.532 53.050 0.078 0.000 0.866 33 N CB -0.532 37.968 38.487 0.021 0.000 0.980 33 N HN 0.475 nan 8.380 nan 0.000 0.430 34 A N 1.049 123.906 122.820 0.062 0.000 1.902 34 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 34 A C 1.741 179.372 177.584 0.077 0.000 1.181 34 A CA 1.540 53.612 52.037 0.058 0.000 0.623 34 A CB -0.366 18.654 19.000 0.032 0.000 0.818 34 A HN 0.109 nan 8.150 nan 0.000 0.443 35 D N -1.188 119.263 120.400 0.086 0.000 2.144 35 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 35 D C 1.555 177.910 176.300 0.092 0.000 0.978 35 D CA 0.950 54.995 54.000 0.075 0.000 0.833 35 D CB -0.408 40.435 40.800 0.071 0.000 0.961 35 D HN 0.442 nan 8.370 nan 0.000 0.470 36 F N 1.605 121.535 119.950 -0.034 0.000 2.075 36 F HA -0.215 4.312 4.527 -0.001 0.000 0.297 36 F C 2.282 178.025 175.800 -0.095 0.000 1.113 36 F CA 1.408 59.350 58.000 -0.097 0.000 1.218 36 F CB -0.425 38.492 39.000 -0.138 0.000 0.984 36 F HN -0.074 nan 8.300 nan 0.000 0.472 37 V N -1.159 118.922 119.914 0.280 0.000 2.548 37 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 37 V C 2.332 178.496 176.094 0.117 0.000 1.055 37 V CA 2.072 64.491 62.300 0.199 0.000 1.065 37 V CB -1.136 30.765 31.823 0.130 0.000 0.681 37 V HN 0.408 nan 8.190 nan 0.000 0.462 38 K N 1.004 121.446 120.400 0.070 0.000 2.032 38 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 38 K C 2.270 178.862 176.600 -0.013 0.000 1.048 38 K CA 1.838 58.142 56.287 0.029 0.000 0.927 38 K CB -0.575 31.937 32.500 0.019 0.000 0.712 38 K HN 0.571 nan 8.250 nan 0.000 0.441 39 A N 0.272 123.061 122.820 -0.052 0.000 1.877 39 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 39 A C 2.079 179.562 177.584 -0.169 0.000 1.186 39 A CA 1.506 53.469 52.037 -0.123 0.000 0.620 39 A CB -0.971 17.919 19.000 -0.183 0.000 0.822 39 A HN 0.577 nan 8.150 nan 0.000 0.443 40 Y N 1.464 121.626 120.300 -0.230 0.000 2.097 40 Y HA -0.240 4.309 4.550 -0.000 0.000 0.282 40 Y C 2.079 177.933 175.900 -0.076 0.000 1.152 40 Y CA 2.325 60.307 58.100 -0.197 0.000 1.136 40 Y CB -0.196 38.137 38.460 -0.212 0.000 0.975 40 Y HN 0.332 nan 8.280 nan 0.000 0.498 41 N N -0.568 118.144 118.700 0.021 0.000 2.459 41 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 41 N C 1.411 176.876 175.510 -0.076 0.000 1.046 41 N CA 1.205 54.263 53.050 0.013 0.000 0.904 41 N CB -0.200 38.348 38.487 0.101 0.000 0.964 41 N HN 0.239 nan 8.380 nan 0.000 0.444 42 S N 0.807 116.444 115.700 -0.105 0.000 2.650 42 S HA 0.065 4.534 4.470 -0.000 0.000 0.219 42 S C 0.148 174.660 174.600 -0.147 0.000 0.960 42 S CA -0.089 58.050 58.200 -0.102 0.000 0.925 42 S CB 0.135 63.288 63.200 -0.078 0.000 0.775 42 S HN 0.142 nan 8.310 nan 0.000 0.525 43 K N 1.654 121.905 120.400 -0.249 0.000 3.150 43 K HA -0.179 4.141 4.320 -0.000 0.000 0.267 43 K C -0.839 175.643 176.600 -0.198 0.000 1.028 43 K CA 0.559 56.683 56.287 -0.270 0.000 0.753 43 K CB -1.963 30.432 32.500 -0.175 0.000 1.288 43 K HN 0.441 nan 8.250 nan 0.000 0.473 44 D N -0.313 119.960 120.400 -0.213 0.000 2.460 44 D HA 0.501 5.141 4.640 -0.000 0.000 0.268 44 D C 1.055 177.266 176.300 -0.147 0.000 1.153 44 D CA 0.275 54.187 54.000 -0.146 0.000 0.929 44 D CB 0.754 41.480 40.800 -0.124 0.000 1.015 44 D HN 0.187 nan 8.370 nan 0.000 0.502 45 A N 2.770 125.530 122.820 -0.100 0.000 1.902 45 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 45 A C 2.182 179.742 177.584 -0.040 0.000 1.181 45 A CA 1.638 53.651 52.037 -0.041 0.000 0.623 45 A CB -0.519 18.499 19.000 0.029 0.000 0.818 45 A HN 0.555 nan 8.150 nan 0.000 0.443 46 A N -0.432 122.365 122.820 -0.038 0.000 1.908 46 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 46 A C 2.390 179.946 177.584 -0.046 0.000 1.181 46 A CA 2.033 54.053 52.037 -0.028 0.000 0.627 46 A CB -1.352 17.634 19.000 -0.022 0.000 0.818 46 A HN 0.732 nan 8.150 nan 0.000 0.445 47 G N -0.723 108.030 108.800 -0.080 0.000 2.402 47 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 47 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 47 G C 1.503 176.304 174.900 -0.164 0.000 1.162 47 G CA 1.159 46.200 45.100 -0.097 0.000 0.777 47 G HN 0.316 nan 8.290 nan 0.000 0.539 48 V N 1.691 121.440 119.914 -0.276 0.000 2.261 48 V HA -0.151 3.968 4.120 -0.000 0.000 0.246 48 V C 3.346 179.286 176.094 -0.255 0.000 1.047 48 V CA 2.066 64.031 62.300 -0.559 0.000 1.015 48 V CB -0.978 30.345 31.823 -0.834 0.000 0.642 48 V HN 0.454 nan 8.190 nan 0.000 0.446 49 A N 0.722 123.506 122.820 -0.061 0.000 1.978 49 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 49 A C 2.451 180.150 177.584 0.192 0.000 1.170 49 A CA 2.132 54.239 52.037 0.117 0.000 0.636 49 A CB -0.734 18.293 19.000 0.045 0.000 0.810 49 A HN 0.721 nan 8.150 nan 0.000 0.448 50 S N -0.738 115.011 115.700 0.081 0.000 2.555 50 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 50 S C 1.277 175.946 174.600 0.115 0.000 0.978 50 S CA 0.962 59.213 58.200 0.085 0.000 0.934 50 S CB -0.118 63.102 63.200 0.034 0.000 0.766 50 S HN 0.436 nan 8.310 nan 0.000 0.533 51 K N 0.320 120.794 120.400 0.123 0.000 2.444 51 K HA 0.282 4.601 4.320 -0.000 0.000 0.193 51 K C -0.321 176.318 176.600 0.065 0.000 1.024 51 K CA 0.131 56.482 56.287 0.108 0.000 1.077 51 K CB -0.360 32.196 32.500 0.094 0.000 0.833 51 K HN 0.520 nan 8.250 nan 0.000 0.517 55 D N 1.296 121.804 120.400 0.180 0.000 2.491 55 D HA 0.405 5.045 4.640 -0.000 0.000 0.228 55 D C 0.580 176.971 176.300 0.152 0.000 1.183 55 D CA -0.300 53.801 54.000 0.167 0.000 0.827 55 D CB -0.126 40.800 40.800 0.209 0.000 0.989 55 D HN 0.181 nan 8.370 nan 0.000 0.494 56 A N 0.262 123.185 122.820 0.171 0.000 2.386 56 A HA 0.600 4.919 4.320 -0.000 0.000 0.246 56 A C 0.259 177.825 177.584 -0.030 0.000 1.089 56 A CA 0.012 52.108 52.037 0.099 0.000 0.790 56 A CB 0.368 19.573 19.000 0.343 0.000 1.042 56 A HN 0.499 nan 8.150 nan 0.000 0.497 57 A N -0.408 122.380 122.820 -0.053 0.000 2.393 57 A HA 0.757 5.077 4.320 -0.000 0.000 0.306 57 A C -0.195 177.378 177.584 -0.018 0.000 1.050 57 A CA 0.093 52.044 52.037 -0.145 0.000 0.724 57 A CB 1.269 20.088 19.000 -0.303 0.000 1.248 57 A HN 2.257 nan 8.150 nan 0.000 0.424 58 A N 0.902 123.633 122.820 -0.148 0.000 2.355 58 A HA 0.836 5.156 4.320 -0.000 0.000 0.324 58 A C -1.338 176.086 177.584 -0.266 0.000 1.117 58 A CA -0.393 51.686 52.037 0.070 0.000 0.785 58 A CB 0.497 19.588 19.000 0.151 0.000 1.254 58 A HN 0.837 nan 8.150 nan 0.000 0.453 59 F N 2.347 122.194 119.950 -0.172 0.000 2.449 59 F HA 0.361 4.887 4.527 -0.001 0.000 0.344 59 F C -2.432 172.947 175.800 -0.702 0.000 1.180 59 F CA -2.247 55.566 58.000 -0.313 0.000 1.209 59 F CB 1.407 40.279 39.000 -0.214 0.000 1.440 59 F HN 0.248 nan 8.300 nan 0.000 0.526 60 P HA 0.295 nan 4.420 nan 0.000 0.284 60 P C -2.529 174.460 177.300 -0.518 0.000 1.253 60 P CA -1.651 60.924 63.100 -0.875 0.000 0.800 60 P CB 0.320 31.808 31.700 -0.352 0.000 0.961 61 P HA 0.059 nan 4.420 nan 0.000 0.266 61 P C -0.257 176.964 177.300 -0.130 0.000 1.195 61 P CA 0.736 63.694 63.100 -0.238 0.000 0.768 61 P CB 0.105 31.717 31.700 -0.147 0.000 0.838 65 R N 0.652 121.018 120.500 -0.225 0.000 2.583 65 R HA 0.306 4.646 4.340 -0.000 0.000 0.274 65 R C -0.883 175.225 176.300 -0.320 0.000 0.998 65 R CA 0.421 56.285 56.100 -0.392 0.000 1.081 65 R CB 0.152 30.146 30.300 -0.510 0.000 0.940 65 R HN 0.532 nan 8.270 nan 0.000 0.413 66 V N 5.278 124.983 119.914 -0.348 0.000 2.347 66 V HA 0.180 4.300 4.120 -0.000 0.000 0.280 66 V C -0.580 175.370 176.094 -0.241 0.000 1.021 66 V CA -0.569 61.585 62.300 -0.242 0.000 0.847 66 V CB 1.525 33.226 31.823 -0.203 0.000 0.990 66 V HN 0.768 nan 8.190 nan 0.000 0.444 67 D N 3.935 124.226 120.400 -0.182 0.000 2.217 67 D HA 0.641 5.281 4.640 -0.000 0.000 0.243 67 D C 0.465 176.707 176.300 -0.097 0.000 1.054 67 D CA 0.649 54.561 54.000 -0.147 0.000 0.838 67 D CB 1.931 42.658 40.800 -0.121 0.000 1.162 67 D HN 0.949 nan 8.370 nan 0.000 0.472 68 G N 1.565 110.322 108.800 -0.073 0.000 2.705 68 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 68 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 68 G C 0.721 175.592 174.900 -0.048 0.000 1.285 68 G CA -0.170 44.911 45.100 -0.032 0.000 0.800 68 G HN 0.553 nan 8.290 nan 0.000 0.611 69 R N 0.504 121.001 120.500 -0.006 0.000 2.103 69 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 69 R C 2.560 178.842 176.300 -0.028 0.000 1.142 69 R CA 2.467 58.560 56.100 -0.011 0.000 0.960 69 R CB -0.288 30.047 30.300 0.059 0.000 0.858 69 R HN 0.742 nan 8.270 nan 0.000 0.439 70 Q N -0.066 119.724 119.800 -0.016 0.000 2.084 70 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 70 Q C 1.304 177.284 176.000 -0.033 0.000 0.978 70 Q CA 1.872 57.665 55.803 -0.017 0.000 0.844 70 Q CB 0.041 28.772 28.738 -0.012 0.000 0.898 70 Q HN 0.401 nan 8.270 nan 0.000 0.426 71 N N 0.098 118.766 118.700 -0.053 0.000 2.300 71 N HA -0.027 4.712 4.740 -0.000 0.000 0.179 71 N C 1.716 177.170 175.510 -0.092 0.000 1.016 71 N CA 0.797 53.805 53.050 -0.070 0.000 0.876 71 N CB -0.032 38.406 38.487 -0.082 0.000 0.979 71 N HN 0.325 nan 8.380 nan 0.000 0.432 72 I N 1.293 121.790 120.570 -0.121 0.000 2.286 72 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 72 I C 2.610 178.722 176.117 -0.007 0.000 1.115 72 I CA 0.984 62.187 61.300 -0.162 0.000 1.392 72 I CB -0.187 37.578 38.000 -0.392 0.000 1.065 72 I HN 0.186 nan 8.210 nan 0.000 0.418 73 Q N 1.521 121.328 119.800 0.011 0.000 2.061 73 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 73 Q C 2.130 178.168 176.000 0.064 0.000 0.984 73 Q CA 1.878 57.723 55.803 0.070 0.000 0.846 73 Q CB 0.042 28.796 28.738 0.027 0.000 0.902 73 Q HN 0.431 nan 8.270 nan 0.000 0.421 74 K N 0.072 120.475 120.400 0.005 0.000 2.097 74 K HA -0.170 4.149 4.320 -0.000 0.000 0.206 74 K C 2.107 178.689 176.600 -0.029 0.000 1.049 74 K CA 1.129 57.410 56.287 -0.010 0.000 0.933 74 K CB -0.213 32.269 32.500 -0.030 0.000 0.717 74 K HN 0.185 nan 8.250 nan 0.000 0.442 75 L N 0.027 121.197 121.223 -0.088 0.000 1.994 75 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 75 L C 1.748 178.492 176.870 -0.210 0.000 1.071 75 L CA 1.779 56.496 54.840 -0.206 0.000 0.745 75 L CB -0.496 41.353 42.059 -0.349 0.000 0.892 75 L HN 0.232 nan 8.230 nan 0.000 0.431 76 W N -0.611 120.706 121.300 0.027 0.000 2.402 76 W HA -0.138 4.523 4.660 0.001 0.000 0.286 76 W C 2.737 179.305 176.519 0.082 0.000 1.221 76 W CA 0.861 58.260 57.345 0.089 0.000 1.257 76 W CB -0.317 29.189 29.460 0.078 0.000 1.120 76 W HN 0.251 nan 8.180 nan 0.000 0.551 77 Q N 0.637 120.556 119.800 0.199 0.000 2.124 77 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 77 Q C 2.335 178.382 176.000 0.078 0.000 0.977 77 Q CA 2.289 58.151 55.803 0.100 0.000 0.850 77 Q CB -0.986 27.780 28.738 0.047 0.000 0.901 77 Q HN 0.205 nan 8.270 nan 0.000 0.429 78 G N 0.192 109.022 108.800 0.050 0.000 2.440 78 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.218 78 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.218 78 G C 0.677 175.613 174.900 0.060 0.000 1.154 78 G CA 0.687 45.804 45.100 0.028 0.000 0.767 78 G HN 0.616 nan 8.290 nan 0.000 0.552 84 I N 3.232 123.907 120.570 0.175 0.000 2.598 84 I HA 0.364 4.533 4.170 -0.000 0.000 0.284 84 I C 0.850 177.159 176.117 0.321 0.000 1.140 84 I CA 0.501 61.932 61.300 0.217 0.000 1.420 84 I CB 1.098 39.222 38.000 0.207 0.000 1.387 84 I HN 0.298 nan 8.210 nan 0.000 0.553 85 S N 3.740 119.586 115.700 0.244 0.000 2.685 85 S HA 0.460 4.929 4.470 -0.000 0.000 0.282 85 S C -0.379 174.340 174.600 0.199 0.000 1.159 85 S CA -0.823 57.529 58.200 0.254 0.000 0.833 85 S CB 1.911 65.201 63.200 0.149 0.000 1.151 85 S HN 0.715 nan 8.310 nan 0.000 0.485 86 E N -0.255 120.055 120.200 0.184 0.000 2.320 86 E HA -0.198 4.152 4.350 -0.000 0.000 0.234 86 E C -0.655 176.019 176.600 0.122 0.000 1.183 86 E CA 0.309 56.789 56.400 0.132 0.000 0.713 86 E CB -1.473 28.286 29.700 0.098 0.000 1.226 86 E HN 0.553 nan 8.360 nan 0.000 0.382 87 L N 1.054 122.358 121.223 0.134 0.000 2.455 87 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 87 L C 0.075 176.989 176.870 0.073 0.000 1.174 87 L CA 0.958 55.825 54.840 0.045 0.000 0.869 87 L CB 0.496 42.486 42.059 -0.115 0.000 1.130 87 L HN 0.028 nan 8.230 nan 0.000 0.474 88 K N 5.997 126.447 120.400 0.083 0.000 2.427 88 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 88 K C -1.529 175.137 176.600 0.110 0.000 0.931 88 K CA -0.610 55.729 56.287 0.086 0.000 0.793 88 K CB 1.885 34.436 32.500 0.085 0.000 1.211 88 K HN 0.522 nan 8.250 nan 0.000 0.426 89 L N 2.108 123.382 121.223 0.086 0.000 2.356 89 L HA 0.452 4.792 4.340 -0.000 0.000 0.277 89 L C -0.688 176.269 176.870 0.145 0.000 0.996 89 L CA -0.718 54.201 54.840 0.132 0.000 0.822 89 L CB 2.196 44.245 42.059 -0.017 0.000 1.256 89 L HN 0.582 nan 8.230 nan 0.000 0.413 90 T N 0.651 115.320 114.554 0.191 0.000 2.791 90 T HA 0.274 4.624 4.350 -0.000 0.000 0.288 90 T C 0.031 174.789 174.700 0.096 0.000 0.999 90 T CA -0.456 61.707 62.100 0.105 0.000 0.952 90 T CB 1.326 70.224 68.868 0.051 0.000 0.938 90 T HN 0.409 nan 8.240 nan 0.000 0.444 91 T N 4.465 119.067 114.554 0.080 0.000 2.814 91 T HA 0.238 4.588 4.350 -0.000 0.000 0.297 91 T C 1.393 176.082 174.700 -0.019 0.000 0.956 91 T CA -0.321 61.805 62.100 0.042 0.000 1.123 91 T CB 0.437 69.322 68.868 0.029 0.000 0.902 91 T HN 0.424 nan 8.240 nan 0.000 0.528 92 L N 2.016 123.205 121.223 -0.058 0.000 2.357 92 L HA 0.264 4.604 4.340 -0.000 0.000 0.211 92 L C 0.298 177.143 176.870 -0.042 0.000 1.075 92 L CA 0.247 55.053 54.840 -0.058 0.000 0.830 92 L CB 0.102 42.111 42.059 -0.084 0.000 0.996 92 L HN 0.735 nan 8.230 nan 0.000 0.467 93 D N -2.362 118.017 120.400 -0.034 0.000 2.663 93 D HA 0.487 5.127 4.640 -0.000 0.000 0.233 93 D C -1.033 175.265 176.300 -0.003 0.000 1.240 93 D CA -0.480 53.508 54.000 -0.020 0.000 0.774 93 D CB 2.181 42.974 40.800 -0.013 0.000 1.443 93 D HN -0.307 nan 8.370 nan 0.000 0.441 94 V N 0.411 120.316 119.914 -0.015 0.000 2.733 94 V HA 0.579 4.698 4.120 -0.000 0.000 0.306 94 V C -1.227 174.867 176.094 0.001 0.000 1.084 94 V CA -0.674 61.609 62.300 -0.028 0.000 0.905 94 V CB 1.678 33.417 31.823 -0.139 0.000 1.010 94 V HN 0.542 nan 8.190 nan 0.000 0.424 95 Q N 2.243 122.086 119.800 0.071 0.000 2.330 95 Q HA 0.565 4.905 4.340 -0.000 0.000 0.269 95 Q C -0.663 175.406 176.000 0.115 0.000 1.022 95 Q CA -0.301 55.573 55.803 0.118 0.000 0.796 95 Q CB 2.524 31.381 28.738 0.198 0.000 1.271 95 Q HN 0.775 nan 8.270 nan 0.000 0.450 96 E N 1.026 121.262 120.200 0.061 0.000 2.191 96 E HA 0.592 4.942 4.350 -0.000 0.000 0.278 96 E C -1.052 175.644 176.600 0.161 0.000 0.972 96 E CA -0.394 56.031 56.400 0.042 0.000 0.804 96 E CB 0.974 30.682 29.700 0.013 0.000 1.110 96 E HN 0.407 nan 8.360 nan 0.000 0.394 97 S N 3.155 118.983 115.700 0.213 0.000 2.461 97 S HA 0.511 4.981 4.470 -0.000 0.000 0.216 97 S C 0.134 174.896 174.600 0.271 0.000 1.201 97 S CA 0.278 58.635 58.200 0.263 0.000 1.171 97 S CB 0.250 63.672 63.200 0.369 0.000 1.169 97 S HN 1.011 nan 8.310 nan 0.000 0.456 98 G N 4.399 113.320 108.800 0.202 0.000 2.561 98 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.289 98 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.289 98 G C 0.158 175.126 174.900 0.113 0.000 1.169 98 G CA 0.644 45.834 45.100 0.149 0.000 0.980 98 G HN 0.605 nan 8.290 nan 0.000 0.550 99 D N 0.983 121.376 120.400 -0.011 0.000 2.340 99 D HA 0.335 4.975 4.640 -0.000 0.000 0.220 99 D C 0.471 176.524 176.300 -0.413 0.000 1.039 99 D CA 0.568 54.382 54.000 -0.310 0.000 0.866 99 D CB -0.033 40.473 40.800 -0.490 0.000 0.913 99 D HN 0.190 nan 8.370 nan 0.000 0.523 100 F N 0.143 120.210 119.950 0.195 0.000 2.561 100 F HA 0.643 5.170 4.527 -0.000 0.000 0.321 100 F C 0.191 175.945 175.800 -0.077 0.000 1.065 100 F CA -1.167 56.892 58.000 0.098 0.000 0.934 100 F CB 1.796 40.719 39.000 -0.129 0.000 1.215 100 F HN -0.306 nan 8.300 nan 0.000 0.471 101 A N 1.721 124.429 122.820 -0.187 0.000 2.475 101 A HA 0.836 5.156 4.320 -0.000 0.000 0.301 101 A C -1.955 175.324 177.584 -0.508 0.000 1.059 101 A CA -0.538 51.202 52.037 -0.495 0.000 0.710 101 A CB 0.842 19.361 19.000 -0.802 0.000 1.288 101 A HN 0.528 nan 8.150 nan 0.000 0.408 102 F N 0.983 121.013 119.950 0.134 0.000 2.427 102 F HA 0.540 5.066 4.527 -0.000 0.000 0.348 102 F C 0.445 176.328 175.800 0.138 0.000 1.125 102 F CA -0.298 57.803 58.000 0.168 0.000 0.989 102 F CB 1.922 40.985 39.000 0.105 0.000 1.165 102 F HN 0.671 nan 8.300 nan 0.000 0.442 103 E N 2.236 122.657 120.200 0.369 0.000 2.199 103 E HA 0.603 4.952 4.350 -0.000 0.000 0.269 103 E C -1.121 175.623 176.600 0.240 0.000 0.899 103 E CA -0.525 56.050 56.400 0.292 0.000 0.772 103 E CB 1.689 31.665 29.700 0.460 0.000 1.155 103 E HN 0.658 nan 8.360 nan 0.000 0.408 104 S N 2.206 117.956 115.700 0.083 0.000 2.566 104 S HA 0.956 5.426 4.470 -0.000 0.000 0.298 104 S C -0.076 174.338 174.600 -0.311 0.000 1.083 104 S CA -0.238 57.910 58.200 -0.086 0.000 0.978 104 S CB 2.032 65.195 63.200 -0.063 0.000 1.073 104 S HN 0.668 nan 8.310 nan 0.000 0.491 105 G N 0.384 108.712 108.800 -0.786 0.000 2.548 105 G HA2 0.609 4.568 3.960 -0.000 0.000 0.301 105 G HA3 0.609 4.568 3.960 -0.000 0.000 0.301 105 G C -1.537 172.890 174.900 -0.788 0.000 1.349 105 G CA -0.729 43.861 45.100 -0.850 0.000 0.792 105 G HN 0.881 nan 8.290 nan 0.000 0.481 106 S N -1.007 114.517 115.700 -0.293 0.000 2.568 106 S HA 0.849 5.319 4.470 -0.000 0.000 0.293 106 S C -1.105 173.654 174.600 0.264 0.000 1.089 106 S CA -0.541 57.633 58.200 -0.044 0.000 0.945 106 S CB 1.447 64.595 63.200 -0.086 0.000 1.077 106 S HN 1.013 nan 8.310 nan 0.000 0.485 107 F N -0.086 119.965 119.950 0.167 0.000 2.593 107 F HA 0.925 5.452 4.527 -0.001 0.000 0.320 107 F C -0.313 175.523 175.800 0.060 0.000 1.060 107 F CA -0.902 57.170 58.000 0.119 0.000 0.940 107 F CB 1.278 40.326 39.000 0.079 0.000 1.268 107 F HN 0.566 nan 8.300 nan 0.000 0.475 108 S N 2.085 117.944 115.700 0.266 0.000 2.588 108 S HA 0.934 5.404 4.470 -0.000 0.000 0.275 108 S C -1.322 173.426 174.600 0.246 0.000 1.130 108 S CA -0.579 57.724 58.200 0.173 0.000 0.855 108 S CB 2.117 65.353 63.200 0.060 0.000 1.116 108 S HN 1.585 nan 8.310 nan 0.000 0.472 109 L N -1.898 119.445 121.223 0.200 0.000 2.892 109 L HA 0.784 5.124 4.340 -0.000 0.000 0.269 109 L C -1.543 175.401 176.870 0.124 0.000 1.058 109 L CA -0.949 53.983 54.840 0.152 0.000 0.923 109 L CB 0.866 43.009 42.059 0.140 0.000 1.518 109 L HN 0.780 nan 8.230 nan 0.000 0.402 110 K N 0.147 120.615 120.400 0.112 0.000 2.385 110 K HA 0.977 5.297 4.320 -0.000 0.000 0.248 110 K C -1.370 175.291 176.600 0.102 0.000 0.955 110 K CA -0.706 55.639 56.287 0.097 0.000 0.816 110 K CB 2.443 34.992 32.500 0.083 0.000 1.250 110 K HN 1.022 nan 8.250 nan 0.000 0.434 111 A N 2.123 124.996 122.820 0.088 0.000 2.574 111 A HA 0.571 4.891 4.320 -0.000 0.000 0.297 111 A C -2.846 174.778 177.584 0.068 0.000 1.062 111 A CA -1.542 50.546 52.037 0.085 0.000 0.686 111 A CB 1.303 20.357 19.000 0.090 0.000 1.285 111 A HN 0.407 nan 8.150 nan 0.000 0.403 112 P HA 0.296 nan 4.420 nan 0.000 0.268 112 P C 0.498 177.824 177.300 0.045 0.000 1.204 112 P CA 0.549 63.678 63.100 0.048 0.000 0.768 112 P CB 1.030 32.756 31.700 0.044 0.000 0.842 113 G N 1.529 110.352 108.800 0.039 0.000 2.510 113 G HA2 0.408 4.367 3.960 -0.000 0.000 0.280 113 G HA3 0.408 4.367 3.960 -0.000 0.000 0.280 113 G C 1.291 176.208 174.900 0.029 0.000 1.386 113 G CA 0.124 45.244 45.100 0.034 0.000 1.047 113 G HN 0.480 nan 8.290 nan 0.000 0.527 114 K N -1.793 118.623 120.400 0.025 0.000 2.209 114 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 114 K C 2.002 178.614 176.600 0.020 0.000 1.048 114 K CA 2.123 58.423 56.287 0.022 0.000 0.940 114 K CB -1.405 31.106 32.500 0.019 0.000 0.729 114 K HN 0.772 nan 8.250 nan 0.000 0.451 115 D N -1.532 118.880 120.400 0.020 0.000 2.340 115 D HA 0.405 5.044 4.640 -0.000 0.000 0.220 115 D C 1.518 177.830 176.300 0.020 0.000 1.039 115 D CA 1.436 55.447 54.000 0.019 0.000 0.866 115 D CB -0.893 39.918 40.800 0.018 0.000 0.913 115 D HN 1.262 nan 8.370 nan 0.000 0.523 116 S N -2.293 113.421 115.700 0.023 0.000 3.011 116 S HA -0.001 4.469 4.470 -0.000 0.000 0.278 116 S C 1.311 175.927 174.600 0.027 0.000 1.300 116 S CA 2.215 60.430 58.200 0.025 0.000 1.248 116 S CB -2.573 60.641 63.200 0.022 0.000 1.517 116 S HN 1.770 nan 8.310 nan 0.000 0.685 117 K N 1.219 121.634 120.400 0.026 0.000 2.382 117 K HA 0.730 5.050 4.320 -0.000 0.000 0.275 117 K C 0.300 176.920 176.600 0.032 0.000 1.009 117 K CA 0.284 56.587 56.287 0.027 0.000 0.970 117 K CB -0.007 32.508 32.500 0.024 0.000 0.934 117 K HN 0.841 nan 8.250 nan 0.000 0.479 118 L N 1.661 122.906 121.223 0.035 0.000 2.426 118 L HA 0.313 4.653 4.340 -0.000 0.000 0.271 118 L C -0.166 176.729 176.870 0.042 0.000 1.169 118 L CA -0.828 54.038 54.840 0.043 0.000 0.836 118 L CB 1.252 43.339 42.059 0.046 0.000 1.112 118 L HN 0.443 nan 8.230 nan 0.000 0.465 119 V N 2.065 122.008 119.914 0.048 0.000 2.448 119 V HA 0.227 4.347 4.120 -0.000 0.000 0.295 119 V C -0.305 175.822 176.094 0.056 0.000 1.025 119 V CA -0.948 61.381 62.300 0.047 0.000 0.859 119 V CB 1.853 33.704 31.823 0.046 0.000 0.988 119 V HN 0.613 nan 8.190 nan 0.000 0.431 120 D N 3.410 123.840 120.400 0.049 0.000 2.382 120 D HA 0.581 5.221 4.640 -0.000 0.000 0.245 120 D C 0.103 176.439 176.300 0.059 0.000 1.120 120 D CA 0.409 54.441 54.000 0.053 0.000 0.890 120 D CB 1.776 42.598 40.800 0.037 0.000 1.201 120 D HN 0.801 nan 8.370 nan 0.000 0.433 121 A N 0.471 123.338 122.820 0.078 0.000 2.539 121 A HA 0.817 5.137 4.320 -0.000 0.000 0.296 121 A C -1.227 176.386 177.584 0.047 0.000 1.073 121 A CA -0.482 51.607 52.037 0.086 0.000 0.700 121 A CB 1.952 21.045 19.000 0.155 0.000 1.296 121 A HN 0.588 nan 8.150 nan 0.000 0.405 122 A N -0.116 122.658 122.820 -0.077 0.000 2.566 122 A HA 1.031 5.350 4.320 -0.000 0.000 0.292 122 A C 0.021 177.195 177.584 -0.684 0.000 1.112 122 A CA -0.047 51.768 52.037 -0.370 0.000 0.707 122 A CB 1.440 20.301 19.000 -0.231 0.000 1.302 122 A HN 2.601 nan 8.150 nan 0.000 0.409 123 G N -0.332 107.698 108.800 -1.283 0.000 2.435 123 G HA2 0.623 4.583 3.960 -0.000 0.000 0.296 123 G HA3 0.623 4.583 3.960 -0.000 0.000 0.296 123 G C -1.542 173.024 174.900 -0.556 0.000 1.240 123 G CA -0.014 44.582 45.100 -0.839 0.000 0.872 123 G HN 1.276 nan 8.290 nan 0.000 0.480 124 K N -1.376 119.042 120.400 0.030 0.000 2.536 124 K HA 0.751 5.071 4.320 -0.000 0.000 0.269 124 K C -1.688 175.169 176.600 0.427 0.000 0.965 124 K CA -1.015 55.355 56.287 0.138 0.000 0.860 124 K CB 2.486 34.990 32.500 0.007 0.000 1.423 124 K HN 1.246 nan 8.250 nan 0.000 0.438 125 Y N -2.382 118.080 120.300 0.270 0.000 2.638 125 Y HA 0.706 5.255 4.550 -0.001 0.000 0.335 125 Y C -1.793 174.214 175.900 0.178 0.000 1.155 125 Y CA -1.293 56.978 58.100 0.284 0.000 1.046 125 Y CB 1.416 40.069 38.460 0.323 0.000 1.303 125 Y HN 0.260 nan 8.280 nan 0.000 0.460 126 V N 2.422 122.573 119.914 0.395 0.000 2.588 126 V HA 0.691 4.810 4.120 -0.000 0.000 0.304 126 V C -1.009 175.287 176.094 0.336 0.000 1.042 126 V CA -0.843 61.633 62.300 0.294 0.000 0.877 126 V CB 1.695 33.606 31.823 0.147 0.000 0.996 126 V HN 0.747 nan 8.190 nan 0.000 0.425 127 V N 4.772 124.883 119.914 0.328 0.000 2.540 127 V HA 0.456 4.575 4.120 -0.000 0.000 0.302 127 V C -0.306 175.889 176.094 0.169 0.000 1.035 127 V CA -0.717 61.656 62.300 0.122 0.000 0.873 127 V CB 2.219 33.947 31.823 -0.158 0.000 0.992 127 V HN 0.611 nan 8.190 nan 0.000 0.428 128 V N 4.113 124.116 119.914 0.149 0.000 2.385 128 V HA 0.326 4.446 4.120 -0.000 0.000 0.269 128 V C -0.511 175.688 176.094 0.174 0.000 1.043 128 V CA -0.460 61.992 62.300 0.252 0.000 0.906 128 V CB 0.647 32.697 31.823 0.379 0.000 0.995 128 V HN 0.849 nan 8.190 nan 0.000 0.467 129 W N 4.345 125.733 121.300 0.146 0.000 2.448 129 W HA 0.723 5.383 4.660 0.000 0.000 0.339 129 W C 0.424 177.153 176.519 0.349 0.000 1.124 129 W CA -0.517 56.953 57.345 0.209 0.000 1.262 129 W CB 0.990 30.458 29.460 0.013 0.000 1.251 129 W HN 0.365 nan 8.180 nan 0.000 0.597 130 R N 2.088 122.930 120.500 0.570 0.000 2.686 130 R HA 0.373 4.713 4.340 -0.000 0.000 0.283 130 R C -1.127 175.189 176.300 0.027 0.000 0.978 130 R CA -1.032 55.138 56.100 0.116 0.000 0.897 130 R CB 1.598 31.740 30.300 -0.264 0.000 1.192 130 R HN 0.497 nan 8.270 nan 0.000 0.457 131 K N 2.066 122.169 120.400 -0.495 0.000 2.263 131 K HA 0.326 4.646 4.320 -0.000 0.000 0.272 131 K C -0.075 176.228 176.600 -0.495 0.000 1.033 131 K CA -0.413 55.354 56.287 -0.866 0.000 0.884 131 K CB 1.352 32.976 32.500 -1.460 0.000 1.107 131 K HN 0.788 nan 8.250 nan 0.000 0.460 132 G N 1.719 110.321 108.800 -0.331 0.000 2.699 132 G HA2 0.038 3.998 3.960 -0.000 0.000 0.246 132 G HA3 0.038 3.998 3.960 -0.000 0.000 0.246 132 G C 0.891 175.656 174.900 -0.225 0.000 1.219 132 G CA 0.295 45.262 45.100 -0.221 0.000 0.866 132 G HN 0.841 nan 8.290 nan 0.000 0.572 133 Q N -0.275 119.431 119.800 -0.156 0.000 2.170 133 Q HA -0.124 4.215 4.340 -0.000 0.000 0.203 133 Q C 2.096 178.024 176.000 -0.121 0.000 0.976 133 Q CA 2.142 57.867 55.803 -0.130 0.000 0.858 133 Q CB -0.720 27.964 28.738 -0.090 0.000 0.907 133 Q HN 0.861 nan 8.270 nan 0.000 0.433 134 D N -2.117 118.217 120.400 -0.111 0.000 2.371 134 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 134 D C 1.355 177.577 176.300 -0.130 0.000 0.986 134 D CA 1.208 55.150 54.000 -0.097 0.000 0.899 134 D CB -0.507 40.252 40.800 -0.068 0.000 0.902 134 D HN 0.942 nan 8.370 nan 0.000 0.530 135 G N -0.790 107.890 108.800 -0.200 0.000 2.176 135 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.253 135 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.253 135 G C 0.585 175.289 174.900 -0.326 0.000 0.979 135 G CA 0.114 45.048 45.100 -0.276 0.000 0.641 135 G HN 0.814 nan 8.290 nan 0.000 0.530 136 G N -0.344 108.322 108.800 -0.224 0.000 2.355 136 G HA2 0.439 4.399 3.960 -0.000 0.000 0.276 136 G HA3 0.439 4.399 3.960 -0.000 0.000 0.276 136 G C 0.098 174.923 174.900 -0.126 0.000 1.198 136 G CA -0.602 44.422 45.100 -0.128 0.000 0.876 136 G HN 0.329 nan 8.290 nan 0.000 0.478 137 W N 1.805 123.114 121.300 0.014 0.000 2.266 137 W HA 0.457 5.117 4.660 -0.000 0.000 0.317 137 W C 0.749 177.443 176.519 0.291 0.000 1.310 137 W CA -0.255 57.147 57.345 0.095 0.000 1.207 137 W CB 1.014 30.433 29.460 -0.069 0.000 1.199 137 W HN 0.179 nan 8.180 nan 0.000 0.544 138 K N 2.823 123.612 120.400 0.648 0.000 2.477 138 K HA 0.445 4.765 4.320 -0.000 0.000 0.255 138 K C -1.144 175.625 176.600 0.281 0.000 0.952 138 K CA -1.357 55.206 56.287 0.460 0.000 0.826 138 K CB 2.009 34.655 32.500 0.244 0.000 1.331 138 K HN 0.131 nan 8.250 nan 0.000 0.437 139 L N 2.239 123.302 121.223 -0.267 0.000 2.453 139 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 139 L C 0.706 177.595 176.870 0.030 0.000 1.182 139 L CA 0.527 54.994 54.840 -0.622 0.000 0.858 139 L CB -0.125 41.301 42.059 -1.054 0.000 1.120 139 L HN 0.655 nan 8.230 nan 0.000 0.474 140 Y N 2.115 122.395 120.300 -0.034 0.000 2.701 140 Y HA 0.367 4.917 4.550 0.000 0.000 0.275 140 Y C 0.318 176.353 175.900 0.225 0.000 1.133 140 Y CA 0.125 58.326 58.100 0.168 0.000 1.241 140 Y CB 0.734 39.343 38.460 0.249 0.000 1.389 140 Y HN 0.366 nan 8.280 nan 0.000 0.486 141 R N 1.438 122.038 120.500 0.166 0.000 2.561 141 R HA 0.323 4.663 4.340 -0.000 0.000 0.297 141 R C -1.856 174.570 176.300 0.210 0.000 0.969 141 R CA -0.538 55.680 56.100 0.196 0.000 0.879 141 R CB 1.471 31.860 30.300 0.148 0.000 1.178 141 R HN 0.136 nan 8.270 nan 0.000 0.445 142 D N 3.161 123.787 120.400 0.377 0.000 2.542 142 D HA 0.408 5.048 4.640 -0.000 0.000 0.252 142 D C -1.033 175.582 176.300 0.525 0.000 1.222 142 D CA -0.415 53.823 54.000 0.396 0.000 0.895 142 D CB 0.849 41.966 40.800 0.528 0.000 1.207 142 D HN 0.510 nan 8.370 nan 0.000 0.558 143 I N 4.095 124.893 120.570 0.381 0.000 2.647 143 I HA 0.770 4.940 4.170 -0.000 0.000 0.295 143 I C -1.731 174.627 176.117 0.401 0.000 1.078 143 I CA -0.732 60.704 61.300 0.227 0.000 1.048 143 I CB 1.109 39.038 38.000 -0.118 0.000 1.239 143 I HN 0.512 nan 8.210 nan 0.000 0.421 144 W N 6.574 127.972 121.300 0.164 0.000 3.042 144 W HA 0.724 5.384 4.660 0.000 0.000 0.342 144 W C -2.001 174.641 176.519 0.205 0.000 1.240 144 W CA -0.632 56.855 57.345 0.235 0.000 1.166 144 W CB 0.549 30.163 29.460 0.256 0.000 1.469 144 W HN 0.636 nan 8.180 nan 0.000 0.579 145 N N -0.315 118.664 118.700 0.465 0.000 3.106 145 N HA 0.601 5.341 4.740 -0.000 0.000 0.253 145 N C -1.618 174.133 175.510 0.401 0.000 1.506 145 N CA -0.915 52.318 53.050 0.304 0.000 0.876 145 N CB 1.357 39.904 38.487 0.100 0.000 1.452 145 N HN 0.379 nan 8.380 nan 0.000 0.542 146 S N -0.497 115.357 115.700 0.256 0.000 2.610 146 S HA 0.428 4.898 4.470 -0.000 0.000 0.273 146 S C -0.976 173.655 174.600 0.051 0.000 1.274 146 S CA -0.525 57.778 58.200 0.172 0.000 1.023 146 S CB 0.332 63.626 63.200 0.157 0.000 0.962 146 S HN 0.501 nan 8.310 nan 0.000 0.523 147 D N 2.256 122.637 120.400 -0.031 0.000 2.229 147 D HA 0.497 5.137 4.640 -0.000 0.000 0.249 147 D C -1.920 174.366 176.300 -0.022 0.000 1.027 147 D CA -1.185 52.788 54.000 -0.044 0.000 0.923 147 D CB 0.503 41.245 40.800 -0.097 0.000 1.174 147 D HN 0.239 nan 8.370 nan 0.000 0.443 148 P HA 0.273 nan 4.420 nan 0.000 0.274 148 P C -0.937 176.355 177.300 -0.014 0.000 1.246 148 P CA -0.597 62.499 63.100 -0.007 0.000 0.795 148 P CB 0.396 32.093 31.700 -0.005 0.000 1.006 149 A N 0.799 123.615 122.820 -0.005 0.000 2.573 149 A HA 0.230 4.550 4.320 -0.000 0.000 0.250 149 A C 0.690 178.267 177.584 -0.011 0.000 1.049 149 A CA 0.213 52.247 52.037 -0.006 0.000 0.767 149 A CB -0.532 18.469 19.000 0.001 0.000 0.965 149 A HN 0.555 nan 8.150 nan 0.000 0.514 150 K N 0.000 120.391 120.400 -0.015 0.000 2.780 150 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 150 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 150 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 150 K HN 0.000 nan 8.250 nan 0.000 0.543