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 1s1h_1_L DATA FIRST_RESID 28 DATA SEQUENCE NYKKRLLGTA FKSSPFGGSS HAKGIVLEKL GIESKQPNSA IRKCVRVQLI DATA SEQUENCE KNGKKVTAFV PNDGCLNFVD ENDEVLLAGF GRKGKAKGDI PGVRFKVVKV DATA SEQUENCE SGVSLLALWK EKKEKPRS 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.424 175.510 -0.143 0.000 1.280 28 N CA 0.000 52.968 53.050 -0.137 0.000 0.885 28 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 29 Y N 0.566 120.866 120.300 0.001 0.000 2.145 29 Y HA 0.067 4.617 4.550 0.000 0.000 0.286 29 Y C 0.583 176.483 175.900 -0.001 0.000 1.145 29 Y CA 1.277 59.377 58.100 0.000 0.000 1.148 29 Y CB 0.047 38.507 38.460 -0.000 0.000 0.981 29 Y HN 0.202 nan 8.280 nan 0.000 0.507 30 K N -0.262 120.252 120.400 0.191 0.000 2.395 30 K HA 0.359 4.679 4.320 0.000 0.000 0.247 30 K C -0.893 175.746 176.600 0.065 0.000 0.973 30 K CA -1.065 55.282 56.287 0.100 0.000 0.828 30 K CB 1.234 33.783 32.500 0.082 0.000 1.272 30 K HN -0.304 nan 8.250 nan 0.000 0.439 31 K N 1.409 121.832 120.400 0.038 0.000 2.295 31 K HA 0.241 4.561 4.320 0.000 0.000 0.270 31 K C -0.245 176.371 176.600 0.027 0.000 1.011 31 K CA -0.245 56.057 56.287 0.025 0.000 0.953 31 K CB 0.451 32.959 32.500 0.015 0.000 0.956 31 K HN 0.228 nan 8.250 nan 0.000 0.477 32 R N 2.476 122.990 120.500 0.023 0.000 2.294 32 R HA 0.330 4.670 4.340 0.000 0.000 0.319 32 R C -0.273 176.034 176.300 0.011 0.000 0.984 32 R CA -0.739 55.374 56.100 0.021 0.000 0.861 32 R CB 0.455 30.769 30.300 0.023 0.000 1.104 32 R HN 0.403 nan 8.270 nan 0.000 0.451 33 L N 2.816 124.043 121.223 0.007 0.000 2.439 33 L HA 0.406 4.746 4.340 0.000 0.000 0.259 33 L C 0.901 177.769 176.870 -0.003 0.000 1.129 33 L CA -0.756 54.084 54.840 0.000 0.000 0.803 33 L CB 0.444 42.500 42.059 -0.004 0.000 1.161 33 L HN 0.444 nan 8.230 nan 0.000 0.462 34 L N 0.658 121.877 121.223 -0.007 0.000 2.416 34 L HA 0.316 4.656 4.340 0.000 0.000 0.272 34 L C 0.717 177.574 176.870 -0.022 0.000 1.161 34 L CA -0.022 54.811 54.840 -0.011 0.000 0.845 34 L CB 1.176 43.227 42.059 -0.012 0.000 1.119 34 L HN 0.734 nan 8.230 nan 0.000 0.464 35 G N 2.047 110.831 108.800 -0.027 0.000 2.531 35 G HA2 0.390 4.351 3.960 0.000 0.000 0.281 35 G HA3 0.390 4.351 3.960 0.000 0.000 0.281 35 G C -0.396 174.459 174.900 -0.075 0.000 1.382 35 G CA -0.001 45.071 45.100 -0.046 0.000 1.045 35 G HN 0.660 nan 8.290 nan 0.000 0.533 36 T N -2.391 112.091 114.554 -0.121 0.000 2.904 36 T HA 0.614 4.964 4.350 0.000 0.000 0.290 36 T C 0.028 174.583 174.700 -0.241 0.000 1.018 36 T CA 0.086 62.077 62.100 -0.181 0.000 1.075 36 T CB 1.502 70.229 68.868 -0.236 0.000 0.986 36 T HN 1.078 nan 8.240 nan 0.000 0.523 37 A N 2.002 124.682 122.820 -0.232 0.000 2.355 37 A HA 0.725 5.045 4.320 0.000 0.000 0.324 37 A C -0.472 176.939 177.584 -0.287 0.000 1.117 37 A CA -1.028 50.892 52.037 -0.195 0.000 0.785 37 A CB 0.584 19.553 19.000 -0.052 0.000 1.254 37 A HN 0.759 nan 8.150 nan 0.000 0.453 38 F N 1.328 121.266 119.950 -0.020 0.000 2.459 38 F HA 0.200 4.727 4.527 -0.000 0.000 0.346 38 F C 1.691 177.473 175.800 -0.030 0.000 1.128 38 F CA 0.006 57.991 58.000 -0.025 0.000 1.268 38 F CB 0.778 39.764 39.000 -0.023 0.000 1.161 38 F HN 0.564 nan 8.300 nan 0.000 0.583 39 K N 0.482 120.952 120.400 0.116 0.000 2.103 39 K HA 0.023 4.343 4.320 0.000 0.000 0.204 39 K C 0.172 176.763 176.600 -0.015 0.000 1.052 39 K CA 0.777 57.070 56.287 0.010 0.000 0.945 39 K CB -0.167 32.313 32.500 -0.033 0.000 0.722 39 K HN 0.429 nan 8.250 nan 0.000 0.443 40 S N 0.534 116.270 115.700 0.060 0.000 2.561 40 S HA 0.291 4.761 4.470 0.000 0.000 0.303 40 S C -0.614 174.114 174.600 0.213 0.000 1.110 40 S CA -0.624 57.619 58.200 0.072 0.000 1.034 40 S CB 2.061 65.321 63.200 0.099 0.000 1.010 40 S HN -0.052 nan 8.310 nan 0.000 0.482 41 S N 4.521 120.398 115.700 0.295 0.000 2.790 41 S HA 0.240 4.710 4.470 0.000 0.000 0.202 41 S C -1.715 173.039 174.600 0.257 0.000 1.383 41 S CA -0.961 57.367 58.200 0.212 0.000 1.026 41 S CB 0.361 63.673 63.200 0.187 0.000 1.253 41 S HN 0.569 nan 8.310 nan 0.000 0.489 42 P HA 0.105 nan 4.420 nan 0.000 0.245 42 P C 0.258 177.658 177.300 0.167 0.000 1.212 42 P CA 0.011 63.177 63.100 0.111 0.000 0.774 42 P CB -0.359 31.399 31.700 0.096 0.000 0.999 43 F N 0.200 120.153 119.950 0.005 0.000 2.106 43 F HA -0.109 4.418 4.527 0.000 0.000 0.455 43 F C 1.279 177.061 175.800 -0.030 0.000 1.234 43 F CA 1.567 59.558 58.000 -0.016 0.000 1.451 43 F CB -1.133 37.858 39.000 -0.014 0.000 2.694 43 F HN 0.325 nan 8.300 nan 0.000 0.680 44 G N 1.854 110.365 108.800 -0.482 0.000 2.189 44 G HA2 0.079 4.039 3.960 0.000 0.000 0.267 44 G HA3 0.079 4.039 3.960 0.000 0.000 0.267 44 G C 1.932 176.736 174.900 -0.159 0.000 0.975 44 G CA 1.385 46.398 45.100 -0.145 0.000 0.644 44 G HN 2.864 nan 8.290 nan 0.000 0.537 45 G N -0.814 107.863 108.800 -0.205 0.000 2.283 45 G HA2 -0.007 3.953 3.960 0.000 0.000 0.280 45 G HA3 -0.007 3.953 3.960 0.000 0.000 0.280 45 G C 0.551 175.408 174.900 -0.072 0.000 1.029 45 G CA 1.470 46.463 45.100 -0.178 0.000 0.840 45 G HN 2.077 nan 8.290 nan 0.000 0.505 46 S N -1.172 114.520 115.700 -0.013 0.000 2.614 46 S HA 0.567 5.037 4.470 0.000 0.000 0.265 46 S C 1.818 176.443 174.600 0.041 0.000 1.303 46 S CA 0.799 59.017 58.200 0.029 0.000 1.000 46 S CB 1.388 64.627 63.200 0.065 0.000 0.935 46 S HN 0.911 nan 8.310 nan 0.000 0.551 47 S N 1.223 116.968 115.700 0.075 0.000 2.371 47 S HA 0.042 4.512 4.470 0.000 0.000 0.224 47 S C 0.131 174.789 174.600 0.097 0.000 1.029 47 S CA 1.074 59.337 58.200 0.106 0.000 0.978 47 S CB -0.381 62.929 63.200 0.183 0.000 0.833 47 S HN 0.815 nan 8.310 nan 0.000 0.466 48 H N -1.383 117.718 119.070 0.051 0.000 2.980 48 H HA 0.746 5.302 4.556 0.000 0.000 0.367 48 H C -0.774 174.566 175.328 0.021 0.000 1.206 48 H CA -0.055 56.023 56.048 0.050 0.000 1.126 48 H CB 1.993 31.789 29.762 0.056 0.000 1.838 48 H HN 0.300 nan 8.280 nan 0.000 0.552 49 A N 1.386 124.271 122.820 0.108 0.000 2.515 49 A HA 0.609 4.929 4.320 0.000 0.000 0.298 49 A C -1.204 176.397 177.584 0.027 0.000 1.059 49 A CA -1.018 51.040 52.037 0.034 0.000 0.698 49 A CB 1.323 20.292 19.000 -0.052 0.000 1.289 49 A HN 0.677 nan 8.150 nan 0.000 0.404 50 K N 1.145 121.555 120.400 0.017 0.000 2.164 50 K HA 0.825 5.145 4.320 0.000 0.000 0.258 50 K C 0.106 176.698 176.600 -0.013 0.000 0.951 50 K CA -0.279 56.017 56.287 0.014 0.000 0.844 50 K CB 2.120 34.632 32.500 0.020 0.000 1.099 50 K HN 1.001 nan 8.250 nan 0.000 0.435 51 G N 1.586 110.378 108.800 -0.013 0.000 2.788 51 G HA2 0.600 4.560 3.960 0.000 0.000 0.293 51 G HA3 0.600 4.560 3.960 0.000 0.000 0.293 51 G C -1.423 173.471 174.900 -0.009 0.000 1.392 51 G CA -1.101 43.985 45.100 -0.023 0.000 0.810 51 G HN 0.720 nan 8.290 nan 0.000 0.508 52 I N -1.663 118.900 120.570 -0.011 0.000 2.530 52 I HA 0.707 4.877 4.170 0.000 0.000 0.297 52 I C -0.101 176.013 176.117 -0.006 0.000 1.011 52 I CA -1.413 59.884 61.300 -0.006 0.000 1.107 52 I CB 1.822 39.818 38.000 -0.007 0.000 1.285 52 I HN 0.243 nan 8.210 nan 0.000 0.436 53 V N 6.501 126.412 119.914 -0.004 0.000 2.572 53 V HA 0.140 4.260 4.120 0.000 0.000 0.291 53 V C 1.260 177.348 176.094 -0.010 0.000 1.039 53 V CA -0.061 62.234 62.300 -0.007 0.000 1.055 53 V CB 0.877 32.692 31.823 -0.013 0.000 0.969 53 V HN 0.823 nan 8.190 nan 0.000 0.482 54 L N 3.311 124.529 121.223 -0.007 0.000 2.145 54 L HA 0.209 4.549 4.340 0.000 0.000 0.201 54 L C 0.876 177.739 176.870 -0.011 0.000 1.075 54 L CA 0.879 55.714 54.840 -0.008 0.000 0.773 54 L CB 0.115 42.172 42.059 -0.003 0.000 0.936 54 L HN 0.877 nan 8.230 nan 0.000 0.451 55 E N -0.468 119.726 120.200 -0.010 0.000 2.352 55 E HA 0.196 4.546 4.350 0.000 0.000 0.280 55 E C -0.973 175.616 176.600 -0.018 0.000 0.930 55 E CA -0.797 55.594 56.400 -0.015 0.000 0.765 55 E CB 1.747 31.442 29.700 -0.009 0.000 1.219 55 E HN -0.111 nan 8.360 nan 0.000 0.434 56 K N 4.619 125.002 120.400 -0.029 0.000 2.319 56 K HA 0.277 4.597 4.320 0.000 0.000 0.237 56 K C -0.570 176.011 176.600 -0.031 0.000 1.113 56 K CA -0.392 55.873 56.287 -0.037 0.000 1.072 56 K CB 0.102 32.571 32.500 -0.053 0.000 1.734 56 K HN 0.517 nan 8.250 nan 0.000 0.429 57 L N 0.723 121.934 121.223 -0.021 0.000 2.543 57 L HA 0.500 4.840 4.340 0.000 0.000 0.231 57 L C 0.782 177.642 176.870 -0.018 0.000 1.194 57 L CA -0.749 54.084 54.840 -0.013 0.000 0.823 57 L CB 0.805 42.864 42.059 0.000 0.000 1.374 57 L HN 0.592 nan 8.230 nan 0.000 0.507 58 G N 0.657 109.452 108.800 -0.008 0.000 2.739 58 G HA2 0.602 4.562 3.960 0.000 0.000 0.291 58 G HA3 0.602 4.562 3.960 0.000 0.000 0.291 58 G C -1.137 173.769 174.900 0.011 0.000 1.478 58 G CA -0.386 44.710 45.100 -0.005 0.000 1.062 58 G HN 0.551 nan 8.290 nan 0.000 0.532 59 I N -0.678 119.908 120.570 0.027 0.000 2.750 59 I HA 0.835 5.005 4.170 0.000 0.000 0.308 59 I C -0.015 176.126 176.117 0.040 0.000 1.016 59 I CA -1.226 60.095 61.300 0.036 0.000 1.098 59 I CB 2.327 40.356 38.000 0.049 0.000 1.279 59 I HN 0.624 nan 8.210 nan 0.000 0.454 60 E N 2.934 123.154 120.200 0.033 0.000 2.250 60 E HA 0.440 4.790 4.350 0.000 0.000 0.265 60 E C -0.583 176.037 176.600 0.033 0.000 1.033 60 E CA -0.851 55.568 56.400 0.031 0.000 0.888 60 E CB 1.687 31.399 29.700 0.020 0.000 1.151 60 E HN 0.637 nan 8.360 nan 0.000 0.412 61 S N 0.043 115.761 115.700 0.030 0.000 2.640 61 S HA 0.206 4.676 4.470 0.000 0.000 0.262 61 S C -0.195 174.414 174.600 0.015 0.000 1.232 61 S CA -0.490 57.724 58.200 0.024 0.000 0.988 61 S CB 0.636 63.847 63.200 0.018 0.000 1.034 61 S HN 0.538 nan 8.310 nan 0.000 0.569 62 K N -0.282 120.122 120.400 0.008 0.000 2.346 62 K HA 0.438 4.758 4.320 0.000 0.000 0.238 62 K C -0.652 175.948 176.600 -0.000 0.000 1.039 62 K CA -0.541 55.748 56.287 0.004 0.000 0.861 62 K CB 0.559 33.059 32.500 0.001 0.000 1.278 62 K HN 0.716 nan 8.250 nan 0.000 0.460 63 Q N -1.638 118.161 119.800 -0.002 0.000 0.736 63 Q HA -0.186 4.154 4.340 0.000 0.000 0.306 63 Q C -1.992 174.007 176.000 -0.002 0.000 1.069 63 Q CA 0.967 56.768 55.803 -0.003 0.000 0.463 63 Q CB -2.197 26.538 28.738 -0.007 0.000 5.195 63 Q HN 0.649 nan 8.270 nan 0.000 0.371 64 P HA -0.027 nan 4.420 nan 0.000 0.222 64 P C -0.004 177.296 177.300 -0.001 0.000 1.153 64 P CA 1.519 64.618 63.100 -0.002 0.000 0.798 64 P CB -0.164 31.534 31.700 -0.003 0.000 0.796 65 N N -0.646 118.053 118.700 -0.001 0.000 2.479 65 N HA 0.212 4.952 4.740 0.000 0.000 0.257 65 N C -0.243 175.270 175.510 0.005 0.000 1.232 65 N CA -0.386 52.664 53.050 0.001 0.000 0.920 65 N CB 0.488 38.974 38.487 -0.001 0.000 1.105 65 N HN -0.198 nan 8.380 nan 0.000 0.444 66 S N 0.596 116.300 115.700 0.007 0.000 2.549 66 S HA 0.841 5.311 4.470 0.000 0.000 0.280 66 S C -1.420 173.188 174.600 0.013 0.000 1.109 66 S CA 0.091 58.297 58.200 0.010 0.000 0.905 66 S CB 1.174 64.378 63.200 0.007 0.000 1.081 66 S HN 1.148 nan 8.310 nan 0.000 0.477 67 A N 2.472 125.302 122.820 0.017 0.000 2.330 67 A HA 0.449 4.769 4.320 0.000 0.000 0.294 67 A C -1.872 175.727 177.584 0.024 0.000 1.004 67 A CA -0.656 51.392 52.037 0.018 0.000 0.569 67 A CB -0.166 18.849 19.000 0.024 0.000 1.464 67 A HN 1.176 nan 8.150 nan 0.000 0.565 68 I N 1.421 122.003 120.570 0.020 0.000 2.347 68 I HA 0.428 4.598 4.170 0.000 0.000 0.283 68 I C -0.183 175.950 176.117 0.028 0.000 1.058 68 I CA -0.698 60.612 61.300 0.018 0.000 1.202 68 I CB 0.156 38.157 38.000 0.002 0.000 1.386 68 I HN 0.529 nan 8.210 nan 0.000 0.475 69 R N 5.350 125.887 120.500 0.062 0.000 2.438 69 R HA 0.286 4.626 4.340 0.000 0.000 0.287 69 R C -0.514 175.788 176.300 0.003 0.000 1.077 69 R CA -0.637 55.527 56.100 0.106 0.000 1.034 69 R CB 0.529 30.981 30.300 0.253 0.000 0.993 69 R HN 0.399 nan 8.270 nan 0.000 0.459 70 K N 2.077 122.393 120.400 -0.139 0.000 2.227 70 K HA 0.265 4.585 4.320 0.000 0.000 0.280 70 K C 0.008 176.458 176.600 -0.249 0.000 1.041 70 K CA -0.237 55.939 56.287 -0.185 0.000 0.905 70 K CB 0.686 33.057 32.500 -0.215 0.000 1.068 70 K HN 0.800 nan 8.250 nan 0.000 0.470 71 C N 0.035 119.269 119.300 -0.110 0.000 3.108 71 C HA 0.923 5.383 4.460 0.000 0.000 0.321 71 C C -0.471 174.498 174.990 -0.036 0.000 1.357 71 C CA -1.106 57.877 59.018 -0.058 0.000 1.562 71 C CB 0.904 28.663 27.740 0.032 0.000 2.003 71 C HN 0.630 nan 8.230 nan 0.000 0.460 72 V N -1.505 118.410 119.914 0.001 0.000 2.891 72 V HA 0.644 4.764 4.120 0.000 0.000 0.304 72 V C -0.893 175.217 176.094 0.026 0.000 1.171 72 V CA -0.642 61.660 62.300 0.003 0.000 0.943 72 V CB 1.514 33.332 31.823 -0.008 0.000 1.037 72 V HN 1.071 nan 8.190 nan 0.000 0.427 73 R N 2.344 122.855 120.500 0.020 0.000 2.390 73 R HA 0.743 5.083 4.340 0.000 0.000 0.291 73 R C -0.375 175.935 176.300 0.016 0.000 1.070 73 R CA -0.140 55.975 56.100 0.026 0.000 1.014 73 R CB 1.578 31.890 30.300 0.020 0.000 1.007 73 R HN 1.201 nan 8.270 nan 0.000 0.466 74 V N -0.278 119.645 119.914 0.015 0.000 2.789 74 V HA 0.410 4.530 4.120 0.000 0.000 0.311 74 V C -0.450 175.636 176.094 -0.013 0.000 1.073 74 V CA -1.126 61.172 62.300 -0.003 0.000 0.921 74 V CB 2.095 33.910 31.823 -0.014 0.000 1.009 74 V HN 0.680 nan 8.190 nan 0.000 0.426 75 Q N 3.614 123.404 119.800 -0.018 0.000 2.398 75 Q HA 0.477 4.817 4.340 0.000 0.000 0.251 75 Q C -1.265 174.714 176.000 -0.036 0.000 0.999 75 Q CA -0.753 55.037 55.803 -0.023 0.000 0.874 75 Q CB 1.253 29.980 28.738 -0.018 0.000 1.215 75 Q HN 0.761 nan 8.270 nan 0.000 0.470 76 L N 5.165 126.357 121.223 -0.052 0.000 2.395 76 L HA 0.052 4.392 4.340 0.000 0.000 0.269 76 L C 1.721 178.554 176.870 -0.061 0.000 1.133 76 L CA 0.013 54.814 54.840 -0.066 0.000 0.812 76 L CB 0.247 42.249 42.059 -0.095 0.000 1.125 76 L HN 0.785 nan 8.230 nan 0.000 0.452 77 I N 0.495 121.031 120.570 -0.056 0.000 2.233 77 I HA -0.116 4.054 4.170 0.000 0.000 0.243 77 I C 1.955 178.012 176.117 -0.100 0.000 1.093 77 I CA 1.194 62.456 61.300 -0.063 0.000 1.380 77 I CB -0.804 37.168 38.000 -0.046 0.000 1.067 77 I HN 0.547 nan 8.210 nan 0.000 0.413 78 K N 1.599 121.945 120.400 -0.091 0.000 1.965 78 K HA -0.195 4.125 4.320 0.000 0.000 0.214 78 K C 2.062 178.475 176.600 -0.311 0.000 1.046 78 K CA 2.099 58.303 56.287 -0.140 0.000 0.944 78 K CB -0.944 31.563 32.500 0.011 0.000 0.726 78 K HN 0.517 nan 8.250 nan 0.000 0.441 79 N N -0.723 117.885 118.700 -0.153 0.000 2.244 79 N HA -0.137 4.603 4.740 0.000 0.000 0.183 79 N C 0.853 176.249 175.510 -0.190 0.000 1.016 79 N CA 1.038 53.987 53.050 -0.169 0.000 0.866 79 N CB 0.192 38.716 38.487 0.062 0.000 0.980 79 N HN 0.374 nan 8.380 nan 0.000 0.430 80 G N 0.908 109.631 108.800 -0.127 0.000 2.159 80 G HA2 -0.309 3.651 3.960 0.000 0.000 0.256 80 G HA3 -0.309 3.651 3.960 0.000 0.000 0.256 80 G C 0.065 174.935 174.900 -0.050 0.000 0.977 80 G CA 0.390 45.434 45.100 -0.094 0.000 0.652 80 G HN 0.479 nan 8.290 nan 0.000 0.531 81 K N 0.553 120.935 120.400 -0.031 0.000 2.118 81 K HA 0.591 4.911 4.320 0.000 0.000 0.264 81 K C 0.225 176.825 176.600 -0.001 0.000 1.000 81 K CA -0.567 55.724 56.287 0.006 0.000 0.929 81 K CB 0.436 32.966 32.500 0.049 0.000 1.021 81 K HN 0.140 nan 8.250 nan 0.000 0.463 82 K N 2.350 122.761 120.400 0.018 0.000 2.185 82 K HA 0.330 4.650 4.320 0.000 0.000 0.269 82 K C -0.815 175.813 176.600 0.046 0.000 0.987 82 K CA -0.837 55.461 56.287 0.018 0.000 0.865 82 K CB 1.634 34.146 32.500 0.020 0.000 1.090 82 K HN 0.440 nan 8.250 nan 0.000 0.450 83 V N -1.291 118.651 119.914 0.046 0.000 3.167 83 V HA 0.591 4.711 4.120 0.000 0.000 0.310 83 V C -0.615 175.545 176.094 0.109 0.000 1.207 83 V CA -0.842 61.524 62.300 0.109 0.000 1.059 83 V CB 2.070 33.989 31.823 0.161 0.000 1.079 83 V HN 0.634 nan 8.190 nan 0.000 0.446 84 T N 1.630 116.281 114.554 0.162 0.000 2.823 84 T HA 0.882 5.232 4.350 0.000 0.000 0.279 84 T C -0.188 174.637 174.700 0.208 0.000 0.998 84 T CA 0.182 62.367 62.100 0.142 0.000 0.994 84 T CB 1.335 70.274 68.868 0.118 0.000 0.960 84 T HN 1.493 nan 8.240 nan 0.000 0.448 85 A N 2.354 125.278 122.820 0.173 0.000 2.475 85 A HA 0.777 5.097 4.320 0.000 0.000 0.301 85 A C -1.192 176.511 177.584 0.197 0.000 1.059 85 A CA -0.766 51.408 52.037 0.229 0.000 0.710 85 A CB 1.096 20.219 19.000 0.205 0.000 1.288 85 A HN 0.762 nan 8.150 nan 0.000 0.408 86 F N 2.183 122.196 119.950 0.105 0.000 2.389 86 F HA 0.497 5.024 4.527 -0.000 0.000 0.337 86 F C 0.367 176.208 175.800 0.068 0.000 1.112 86 F CA 0.062 58.105 58.000 0.073 0.000 1.192 86 F CB 1.449 40.488 39.000 0.065 0.000 1.185 86 F HN 0.518 nan 8.300 nan 0.000 0.552 87 V N 5.093 124.515 119.914 -0.821 0.000 2.326 87 V HA 0.530 4.650 4.120 0.000 0.000 0.281 87 V C -2.644 173.099 176.094 -0.586 0.000 1.015 87 V CA -2.105 59.923 62.300 -0.453 0.000 0.823 87 V CB 0.444 32.092 31.823 -0.291 0.000 1.009 87 V HN 0.634 nan 8.190 nan 0.000 0.436 88 P HA 0.377 nan 4.420 nan 0.000 0.274 88 P C -0.522 176.811 177.300 0.056 0.000 1.237 88 P CA 0.102 63.324 63.100 0.204 0.000 0.793 88 P CB 0.543 32.378 31.700 0.225 0.000 0.977 89 N N 0.255 118.998 118.700 0.072 0.000 4.837 89 N HA -0.102 4.638 4.740 0.000 0.000 0.363 89 N C 0.169 175.617 175.510 -0.104 0.000 1.928 89 N CA 0.013 53.057 53.050 -0.010 0.000 2.720 89 N CB -1.459 37.057 38.487 0.048 0.000 0.454 89 N HN 0.394 nan 8.380 nan 0.000 0.673 90 D N 0.676 120.916 120.400 -0.268 0.000 2.117 90 D HA 0.124 4.765 4.640 0.000 0.000 0.197 90 D C 1.419 177.522 176.300 -0.328 0.000 0.987 90 D CA 2.447 56.236 54.000 -0.352 0.000 0.829 90 D CB -0.502 39.944 40.800 -0.589 0.000 0.961 90 D HN 0.985 nan 8.370 nan 0.000 0.460 91 G N -0.738 107.852 108.800 -0.349 0.000 2.860 91 G HA2 -0.267 3.693 3.960 0.000 0.000 0.553 91 G HA3 -0.267 3.693 3.960 0.000 0.000 0.553 91 G C 0.679 175.603 174.900 0.040 0.000 1.439 91 G CA -0.343 44.797 45.100 0.066 0.000 0.879 91 G HN 0.466 nan 8.290 nan 0.000 0.545 92 C N -0.582 119.010 119.300 0.485 0.000 6.534 92 C HA 0.430 4.890 4.460 0.000 0.000 0.187 92 C C 2.820 177.913 174.990 0.173 0.000 2.078 92 C CA 0.956 60.259 59.018 0.476 0.000 1.738 92 C CB -1.110 26.890 27.740 0.432 0.000 1.973 92 C HN 0.732 nan 8.230 nan 0.000 0.230 93 L N 2.034 123.346 121.223 0.149 0.000 2.046 93 L HA 0.075 4.415 4.340 0.000 0.000 0.208 93 L C 0.682 177.582 176.870 0.050 0.000 1.077 93 L CA 2.506 57.385 54.840 0.065 0.000 0.747 93 L CB -2.361 39.722 42.059 0.040 0.000 0.896 93 L HN 0.987 nan 8.230 nan 0.000 0.432 94 N N -4.081 114.684 118.700 0.108 0.000 5.813 94 N HA -0.128 4.612 4.740 0.000 0.000 0.191 94 N C -0.930 174.671 175.510 0.152 0.000 1.064 94 N CA -0.596 52.523 53.050 0.114 0.000 0.740 94 N CB -0.756 37.741 38.487 0.016 0.000 1.686 94 N HN -0.124 nan 8.380 nan 0.000 0.534 95 F N 1.792 121.765 119.950 0.038 0.000 2.550 95 F HA 0.597 5.124 4.527 0.000 0.000 0.312 95 F C -1.254 174.552 175.800 0.010 0.000 1.256 95 F CA -0.227 57.789 58.000 0.026 0.000 1.182 95 F CB 0.564 39.581 39.000 0.028 0.000 1.383 95 F HN 0.438 nan 8.300 nan 0.000 0.541 96 V N 2.958 122.778 119.914 -0.157 0.000 2.638 96 V HA 0.395 4.515 4.120 0.000 0.000 0.306 96 V C -0.721 175.259 176.094 -0.191 0.000 1.052 96 V CA -0.670 61.556 62.300 -0.123 0.000 0.885 96 V CB 1.856 33.650 31.823 -0.048 0.000 0.999 96 V HN 0.495 nan 8.190 nan 0.000 0.424 97 D N 2.356 122.647 120.400 -0.181 0.000 2.723 97 D HA 0.356 4.996 4.640 0.000 0.000 0.247 97 D C 0.829 177.076 176.300 -0.089 0.000 1.134 97 D CA -0.538 53.367 54.000 -0.157 0.000 1.099 97 D CB 0.690 41.373 40.800 -0.195 0.000 1.287 97 D HN 0.177 nan 8.370 nan 0.000 0.634 98 E N -0.584 119.573 120.200 -0.073 0.000 2.051 98 E HA -0.068 4.282 4.350 0.000 0.000 0.192 98 E C 0.063 176.642 176.600 -0.035 0.000 0.991 98 E CA 1.081 57.453 56.400 -0.046 0.000 0.799 98 E CB -0.158 29.519 29.700 -0.039 0.000 0.748 98 E HN 0.390 nan 8.360 nan 0.000 0.449 99 N N 1.897 120.577 118.700 -0.033 0.000 2.723 99 N HA 0.101 4.841 4.740 0.000 0.000 0.290 99 N C -1.193 174.311 175.510 -0.010 0.000 1.882 99 N CA -0.093 52.946 53.050 -0.018 0.000 0.851 99 N CB 0.838 39.317 38.487 -0.013 0.000 1.234 99 N HN -0.044 nan 8.380 nan 0.000 0.491 100 D N 0.664 121.058 120.400 -0.010 0.000 2.193 100 D HA 0.180 4.820 4.640 0.000 0.000 0.249 100 D C 0.454 176.767 176.300 0.022 0.000 1.034 100 D CA -0.029 53.980 54.000 0.015 0.000 0.902 100 D CB 1.699 42.516 40.800 0.029 0.000 1.182 100 D HN 0.052 nan 8.370 nan 0.000 0.436 101 E N 0.447 120.667 120.200 0.033 0.000 2.373 101 E HA 0.321 4.671 4.350 0.000 0.000 0.267 101 E C -0.435 176.188 176.600 0.038 0.000 1.032 101 E CA -0.287 56.130 56.400 0.028 0.000 0.889 101 E CB 2.013 31.728 29.700 0.026 0.000 0.984 101 E HN 0.109 nan 8.360 nan 0.000 0.425 102 V N 3.103 123.037 119.914 0.033 0.000 3.188 102 V HA 0.399 4.519 4.120 0.000 0.000 0.305 102 V C -1.755 174.369 176.094 0.051 0.000 1.232 102 V CA -0.797 61.531 62.300 0.046 0.000 1.043 102 V CB 2.240 34.090 31.823 0.044 0.000 1.068 102 V HN 0.412 nan 8.190 nan 0.000 0.439 103 L N 4.162 125.434 121.223 0.082 0.000 2.346 103 L HA 0.667 5.007 4.340 0.000 0.000 0.276 103 L C -0.944 176.032 176.870 0.177 0.000 1.006 103 L CA -0.261 54.658 54.840 0.132 0.000 0.817 103 L CB 1.584 43.741 42.059 0.164 0.000 1.272 103 L HN 0.458 nan 8.230 nan 0.000 0.421 104 L N 2.508 123.809 121.223 0.130 0.000 2.280 104 L HA 0.579 4.919 4.340 0.000 0.000 0.287 104 L C 1.036 177.887 176.870 -0.032 0.000 1.023 104 L CA 0.130 55.005 54.840 0.058 0.000 0.819 104 L CB 1.354 43.322 42.059 -0.153 0.000 1.212 104 L HN 0.767 nan 8.230 nan 0.000 0.420 105 A N 2.798 125.602 122.820 -0.028 0.000 1.930 105 A HA 0.316 4.636 4.320 0.000 0.000 0.215 105 A C 1.636 179.168 177.584 -0.087 0.000 1.176 105 A CA 0.863 52.665 52.037 -0.391 0.000 0.632 105 A CB -0.721 18.437 19.000 0.264 0.000 0.819 105 A HN 1.147 nan 8.150 nan 0.000 0.445 106 G N -1.702 107.261 108.800 0.272 0.000 2.198 106 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 106 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 106 G C 0.045 175.006 174.900 0.101 0.000 1.025 106 G CA 0.198 45.470 45.100 0.286 0.000 0.769 106 G HN 0.633 nan 8.290 nan 0.000 0.507 107 F N 1.192 121.178 119.950 0.059 0.000 2.578 107 F HA 0.426 4.953 4.527 -0.000 0.000 0.376 107 F C 1.159 176.974 175.800 0.025 0.000 1.085 107 F CA 1.984 60.014 58.000 0.050 0.000 1.260 107 F CB 0.502 39.559 39.000 0.094 0.000 1.095 107 F HN 1.243 nan 8.300 nan 0.000 0.573 108 G N 5.292 113.846 108.800 -0.409 0.000 2.541 108 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 108 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 108 G C 0.294 175.080 174.900 -0.191 0.000 1.286 108 G CA -0.408 44.584 45.100 -0.179 0.000 0.894 108 G HN 0.751 nan 8.290 nan 0.000 0.575 109 R N 0.202 120.626 120.500 -0.127 0.000 2.075 109 R HA -0.060 4.280 4.340 0.000 0.000 0.230 109 R C 2.627 178.869 176.300 -0.096 0.000 1.140 109 R CA 1.990 58.027 56.100 -0.106 0.000 0.928 109 R CB -0.238 30.017 30.300 -0.075 0.000 0.834 109 R HN 0.559 nan 8.270 nan 0.000 0.429 110 K N -1.251 119.091 120.400 -0.097 0.000 2.116 110 K HA 0.047 4.367 4.320 0.000 0.000 0.203 110 K C 1.246 177.743 176.600 -0.171 0.000 1.052 110 K CA 0.898 57.109 56.287 -0.127 0.000 0.952 110 K CB 0.277 32.701 32.500 -0.128 0.000 0.729 110 K HN 0.482 nan 8.250 nan 0.000 0.446 111 G N 1.516 110.250 108.800 -0.109 0.000 2.175 111 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 111 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 111 G C -0.274 174.583 174.900 -0.072 0.000 0.982 111 G CA 0.096 45.168 45.100 -0.047 0.000 0.641 111 G HN 0.226 nan 8.290 nan 0.000 0.527 112 K N 0.254 120.579 120.400 -0.125 0.000 2.087 112 K HA 0.715 5.035 4.320 0.000 0.000 0.255 112 K C 0.227 176.773 176.600 -0.090 0.000 0.988 112 K CA 0.055 56.274 56.287 -0.112 0.000 0.915 112 K CB 1.658 34.082 32.500 -0.126 0.000 1.043 112 K HN 0.522 nan 8.250 nan 0.000 0.457 113 A N 2.433 125.199 122.820 -0.089 0.000 2.654 113 A HA 0.147 4.467 4.320 0.000 0.000 0.345 113 A C 0.689 178.225 177.584 -0.081 0.000 1.368 113 A CA -0.433 51.527 52.037 -0.127 0.000 0.895 113 A CB 0.377 19.247 19.000 -0.216 0.000 1.143 113 A HN 0.740 nan 8.150 nan 0.000 0.490 114 K N 2.132 122.490 120.400 -0.071 0.000 2.031 114 K HA -0.014 4.306 4.320 0.000 0.000 0.205 114 K C 1.911 178.485 176.600 -0.043 0.000 1.049 114 K CA 2.271 58.528 56.287 -0.051 0.000 0.939 114 K CB -0.414 32.057 32.500 -0.049 0.000 0.717 114 K HN 0.582 nan 8.250 nan 0.000 0.438 115 G N 0.559 109.330 108.800 -0.050 0.000 2.421 115 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 115 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 115 G C 1.141 176.019 174.900 -0.036 0.000 1.171 115 G CA 1.101 46.177 45.100 -0.039 0.000 0.775 115 G HN 0.320 nan 8.290 nan 0.000 0.543 116 D N 0.601 120.970 120.400 -0.051 0.000 2.084 116 D HA 0.017 4.657 4.640 0.000 0.000 0.199 116 D C 1.361 177.656 176.300 -0.009 0.000 0.981 116 D CA 1.031 55.011 54.000 -0.034 0.000 0.841 116 D CB -0.034 40.732 40.800 -0.056 0.000 0.997 116 D HN 0.483 nan 8.370 nan 0.000 0.454 117 I N -1.748 118.818 120.570 -0.008 0.000 2.478 117 I HA 0.450 4.620 4.170 0.000 0.000 0.287 117 I C -3.022 173.104 176.117 0.015 0.000 1.042 117 I CA -2.429 58.886 61.300 0.024 0.000 1.067 117 I CB 2.897 40.939 38.000 0.071 0.000 1.233 117 I HN -0.350 nan 8.210 nan 0.000 0.431 118 P HA 0.329 nan 4.420 nan 0.000 0.275 118 P C 0.862 178.175 177.300 0.021 0.000 1.228 118 P CA 0.612 63.716 63.100 0.007 0.000 0.786 118 P CB 1.280 32.983 31.700 0.004 0.000 0.927 119 G N 0.917 109.726 108.800 0.016 0.000 2.195 119 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 119 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 119 G C -0.044 174.885 174.900 0.049 0.000 0.984 119 G CA 0.167 45.286 45.100 0.032 0.000 0.633 119 G HN 0.662 nan 8.290 nan 0.000 0.525 120 V N -1.427 118.513 119.914 0.044 0.000 2.311 120 V HA 0.722 4.842 4.120 0.000 0.000 0.275 120 V C 1.355 177.445 176.094 -0.007 0.000 1.022 120 V CA -0.851 61.494 62.300 0.075 0.000 0.830 120 V CB 1.252 33.155 31.823 0.134 0.000 1.012 120 V HN 0.147 nan 8.190 nan 0.000 0.452 121 R N 3.003 123.453 120.500 -0.084 0.000 2.119 121 R HA 0.277 4.617 4.340 0.000 0.000 0.222 121 R C -0.341 175.540 176.300 -0.698 0.000 1.088 121 R CA 0.972 56.791 56.100 -0.469 0.000 0.984 121 R CB -0.022 29.811 30.300 -0.780 0.000 0.884 121 R HN 0.677 nan 8.270 nan 0.000 0.447 122 F N -0.157 119.838 119.950 0.076 0.000 2.620 122 F HA 0.434 4.961 4.527 -0.000 0.000 0.320 122 F C 0.072 175.956 175.800 0.139 0.000 1.069 122 F CA -1.084 56.967 58.000 0.085 0.000 0.953 122 F CB 1.368 40.407 39.000 0.066 0.000 1.322 122 F HN -0.465 nan 8.300 nan 0.000 0.479 123 K N 0.888 121.513 120.400 0.375 0.000 2.208 123 K HA 0.714 5.034 4.320 0.000 0.000 0.247 123 K C -1.174 175.597 176.600 0.285 0.000 0.953 123 K CA -1.139 55.356 56.287 0.346 0.000 0.837 123 K CB 2.343 35.051 32.500 0.347 0.000 1.131 123 K HN 0.483 nan 8.250 nan 0.000 0.431 124 V N -0.655 119.391 119.914 0.219 0.000 2.509 124 V HA 0.362 4.482 4.120 0.000 0.000 0.284 124 V C -0.162 176.020 176.094 0.147 0.000 1.047 124 V CA -0.867 61.528 62.300 0.158 0.000 0.952 124 V CB 1.455 33.337 31.823 0.098 0.000 0.988 124 V HN 0.484 nan 8.190 nan 0.000 0.469 125 V N 6.546 126.562 119.914 0.169 0.000 2.368 125 V HA 0.453 4.573 4.120 0.000 0.000 0.266 125 V C 0.942 177.084 176.094 0.080 0.000 1.045 125 V CA 0.171 62.554 62.300 0.139 0.000 0.899 125 V CB 0.941 32.908 31.823 0.240 0.000 1.006 125 V HN 1.170 nan 8.190 nan 0.000 0.470 126 K N 4.432 124.858 120.400 0.045 0.000 2.412 126 K HA 0.200 4.520 4.320 0.000 0.000 0.202 126 K C 0.974 177.587 176.600 0.021 0.000 1.102 126 K CA 0.264 56.576 56.287 0.042 0.000 1.027 126 K CB 0.637 33.173 32.500 0.060 0.000 0.931 126 K HN 0.426 nan 8.250 nan 0.000 0.557 127 V N 2.546 122.458 119.914 -0.003 0.000 2.343 127 V HA -0.290 3.830 4.120 0.000 0.000 0.247 127 V C 2.614 178.705 176.094 -0.005 0.000 1.051 127 V CA 2.397 64.689 62.300 -0.014 0.000 1.036 127 V CB -0.416 31.371 31.823 -0.059 0.000 0.654 127 V HN 0.617 nan 8.190 nan 0.000 0.451 128 S N 0.569 116.269 115.700 0.000 0.000 2.399 128 S HA -0.033 4.437 4.470 0.000 0.000 0.231 128 S C 1.797 176.390 174.600 -0.011 0.000 1.022 128 S CA 1.074 59.269 58.200 -0.008 0.000 0.983 128 S CB -0.636 62.550 63.200 -0.022 0.000 0.803 128 S HN 1.413 nan 8.310 nan 0.000 0.480 129 G N 0.499 109.298 108.800 -0.002 0.000 2.198 129 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 129 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 129 G C -0.024 174.868 174.900 -0.013 0.000 1.025 129 G CA 0.179 45.272 45.100 -0.011 0.000 0.769 129 G HN 0.751 nan 8.290 nan 0.000 0.507 130 V N 0.247 120.160 119.914 -0.002 0.000 2.567 130 V HA 0.745 4.865 4.120 0.000 0.000 0.289 130 V C 1.283 177.384 176.094 0.012 0.000 1.049 130 V CA 0.704 63.000 62.300 -0.005 0.000 0.969 130 V CB 1.126 32.939 31.823 -0.017 0.000 0.995 130 V HN 1.272 nan 8.190 nan 0.000 0.471 131 S N 2.400 118.106 115.700 0.010 0.000 3.630 131 S HA -0.172 4.298 4.470 0.000 0.000 0.634 131 S C 0.678 175.303 174.600 0.042 0.000 2.333 131 S CA 0.162 58.378 58.200 0.026 0.000 2.607 131 S CB -0.954 62.267 63.200 0.035 0.000 0.329 131 S HN 0.571 nan 8.310 nan 0.000 1.712 132 L N 0.785 122.054 121.223 0.078 0.000 2.093 132 L HA 0.088 4.428 4.340 0.000 0.000 0.208 132 L C 1.152 178.140 176.870 0.195 0.000 1.085 132 L CA 1.567 56.497 54.840 0.150 0.000 0.755 132 L CB -1.243 40.919 42.059 0.170 0.000 0.904 132 L HN 0.494 nan 8.230 nan 0.000 0.435 133 L N 0.969 122.275 121.223 0.138 0.000 2.597 133 L HA 0.060 4.400 4.340 0.000 0.000 0.271 133 L C 0.708 177.625 176.870 0.078 0.000 1.157 133 L CA -0.327 54.599 54.840 0.144 0.000 0.928 133 L CB 0.100 42.216 42.059 0.096 0.000 1.216 133 L HN 0.096 nan 8.230 nan 0.000 0.481 134 A N 4.425 127.282 122.820 0.061 0.000 2.271 134 A HA 0.546 4.866 4.320 0.000 0.000 0.288 134 A C -0.437 177.152 177.584 0.008 0.000 1.094 134 A CA -0.587 51.405 52.037 -0.074 0.000 0.828 134 A CB 0.988 19.809 19.000 -0.297 0.000 1.091 134 A HN 0.589 nan 8.150 nan 0.000 0.493 135 L N 1.355 122.565 121.223 -0.022 0.000 2.418 135 L HA 0.312 4.652 4.340 0.000 0.000 0.265 135 L C 0.231 177.138 176.870 0.063 0.000 1.143 135 L CA -0.542 54.316 54.840 0.030 0.000 0.809 135 L CB 0.714 42.771 42.059 -0.002 0.000 1.124 135 L HN 0.758 nan 8.230 nan 0.000 0.456 136 W N 5.598 126.891 121.300 -0.013 0.000 2.253 136 W HA 0.209 4.869 4.660 0.000 0.000 0.322 136 W C -0.457 176.053 176.519 -0.015 0.000 1.342 136 W CA -0.676 56.665 57.345 -0.007 0.000 1.218 136 W CB 0.650 30.111 29.460 0.002 0.000 1.205 136 W HN 0.758 nan 8.180 nan 0.000 0.551 137 K N 4.129 123.912 120.400 -1.027 0.000 2.154 137 K HA 0.154 4.474 4.320 0.000 0.000 0.264 137 K C 0.127 176.222 176.600 -0.842 0.000 1.008 137 K CA -0.297 55.534 56.287 -0.761 0.000 0.937 137 K CB 0.799 32.937 32.500 -0.602 0.000 1.002 137 K HN 0.643 nan 8.250 nan 0.000 0.469 138 E N -0.351 119.643 120.200 -0.344 0.000 2.297 138 E HA -0.224 4.126 4.350 0.000 0.000 0.228 138 E C -1.060 175.558 176.600 0.031 0.000 1.213 138 E CA 0.502 56.813 56.400 -0.147 0.000 0.712 138 E CB -0.825 28.793 29.700 -0.138 0.000 1.202 138 E HN 0.416 nan 8.360 nan 0.000 0.376 139 K N 1.381 121.860 120.400 0.130 0.000 2.285 139 K HA 0.124 4.444 4.320 0.000 0.000 0.286 139 K C 0.856 177.551 176.600 0.158 0.000 1.072 139 K CA -0.130 56.351 56.287 0.323 0.000 0.913 139 K CB 0.858 33.614 32.500 0.426 0.000 1.067 139 K HN 0.120 nan 8.250 nan 0.000 0.479 140 K N 3.259 123.741 120.400 0.136 0.000 2.057 140 K HA -0.123 4.197 4.320 0.000 0.000 0.207 140 K C -0.134 176.506 176.600 0.067 0.000 1.049 140 K CA 1.131 57.467 56.287 0.082 0.000 0.931 140 K CB 0.050 32.592 32.500 0.070 0.000 0.714 140 K HN 0.817 nan 8.250 nan 0.000 0.440 141 E N 0.707 120.950 120.200 0.072 0.000 2.392 141 E HA -0.053 4.297 4.350 0.000 0.000 0.259 141 E C 0.425 177.056 176.600 0.052 0.000 1.108 141 E CA -0.280 56.151 56.400 0.052 0.000 0.916 141 E CB 0.794 30.519 29.700 0.042 0.000 0.989 141 E HN 0.109 nan 8.360 nan 0.000 0.432 142 K N 0.952 121.376 120.400 0.040 0.000 2.280 142 K HA -0.058 4.262 4.320 0.000 0.000 0.202 142 K C -1.062 175.560 176.600 0.038 0.000 1.047 142 K CA 0.783 57.092 56.287 0.037 0.000 0.942 142 K CB -1.295 31.224 32.500 0.033 0.000 0.739 142 K HN 0.341 nan 8.250 nan 0.000 0.457 143 P HA -0.105 nan 4.420 nan 0.000 0.234 143 P C 0.383 177.698 177.300 0.024 0.000 1.162 143 P CA 0.871 63.988 63.100 0.029 0.000 0.759 143 P CB -0.008 31.707 31.700 0.025 0.000 0.813 144 R N -0.153 120.372 120.500 0.041 0.000 2.091 144 R HA -0.047 4.293 4.340 0.000 0.000 0.238 144 R C 1.420 177.730 176.300 0.016 0.000 1.136 144 R CA 0.743 56.868 56.100 0.041 0.000 0.959 144 R CB -0.786 29.543 30.300 0.049 0.000 0.856 144 R HN 0.205 nan 8.270 nan 0.000 0.437 145 S N 0.000 115.713 115.700 0.022 0.000 2.498 145 S HA 0.000 4.470 4.470 0.000 0.000 0.327 145 S CA 0.000 58.216 58.200 0.027 0.000 1.107 145 S CB 0.000 63.227 63.200 0.046 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517