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 1stp_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.482 177.584 -0.170 0.000 1.274 13 A CA 0.000 52.048 52.037 0.018 0.000 0.836 13 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 14 E N 1.601 121.773 120.200 -0.047 0.000 2.006 14 E HA -0.159 4.130 4.350 -0.101 0.000 0.192 14 E C 1.885 178.400 176.600 -0.143 0.000 0.993 14 E CA 1.616 57.948 56.400 -0.113 0.000 0.808 14 E CB -0.184 29.517 29.700 0.001 0.000 0.764 14 E HN 0.913 nan 8.360 nan 0.000 0.449 15 A N 1.437 124.214 122.820 -0.072 0.000 1.873 15 A HA -0.161 4.098 4.320 -0.101 0.000 0.218 15 A C 2.573 180.111 177.584 -0.077 0.000 1.193 15 A CA 2.530 54.531 52.037 -0.061 0.000 0.629 15 A CB -1.646 17.343 19.000 -0.018 0.000 0.826 15 A HN 0.518 nan 8.150 nan 0.000 0.447 16 G N -0.025 108.737 108.800 -0.065 0.000 2.514 16 G HA2 -0.240 3.659 3.960 -0.101 0.000 0.217 16 G HA3 -0.240 3.659 3.960 -0.101 0.000 0.217 16 G C 1.534 176.336 174.900 -0.164 0.000 1.198 16 G CA 1.317 46.400 45.100 -0.028 0.000 0.780 16 G HN 0.515 nan 8.290 nan 0.000 0.565 17 I N 1.033 121.324 120.570 -0.464 0.000 2.252 17 I HA -0.066 4.043 4.170 -0.101 0.000 0.245 17 I C 1.154 177.218 176.117 -0.089 0.000 1.102 17 I CA 0.470 61.532 61.300 -0.396 0.000 1.385 17 I CB -0.922 36.662 38.000 -0.694 0.000 1.064 17 I HN -0.025 nan 8.210 nan 0.000 0.414 18 T N 1.910 116.352 114.554 -0.188 0.000 2.908 18 T HA 0.396 4.686 4.350 -0.101 0.000 0.301 18 T C 0.316 174.921 174.700 -0.159 0.000 1.019 18 T CA 0.671 62.665 62.100 -0.177 0.000 1.152 18 T CB 0.553 69.319 68.868 -0.171 0.000 0.966 18 T HN 0.694 nan 8.240 nan 0.000 0.540 19 G N 2.020 110.692 108.800 -0.214 0.000 2.362 19 G HA2 0.311 4.210 3.960 -0.101 0.000 0.288 19 G HA3 0.311 4.210 3.960 -0.101 0.000 0.288 19 G C -0.995 173.669 174.900 -0.394 0.000 1.305 19 G CA -0.990 43.910 45.100 -0.335 0.000 0.910 19 G HN 0.693 nan 8.290 nan 0.000 0.518 20 T N 0.720 114.978 114.554 -0.494 0.000 2.771 20 T HA 0.636 4.925 4.350 -0.101 0.000 0.281 20 T C -1.115 173.206 174.700 -0.632 0.000 0.982 20 T CA 0.164 61.987 62.100 -0.460 0.000 0.978 20 T CB 0.779 69.448 68.868 -0.331 0.000 0.930 20 T HN 0.463 nan 8.240 nan 0.000 0.447 21 W N 1.916 122.908 121.300 -0.513 0.000 2.882 21 W HA 0.669 5.273 4.660 -0.094 0.000 0.345 21 W C -1.225 175.026 176.519 -0.447 0.000 1.125 21 W CA -0.945 56.237 57.345 -0.272 0.000 1.167 21 W CB 1.192 30.681 29.460 0.049 0.000 1.431 21 W HN 0.544 nan 8.180 nan 0.000 0.543 22 Y N 1.849 122.457 120.300 0.513 0.000 2.477 22 Y HA 0.344 4.833 4.550 -0.102 0.000 0.347 22 Y C 0.362 176.398 175.900 0.226 0.000 0.981 22 Y CA -1.316 56.977 58.100 0.321 0.000 1.033 22 Y CB 1.358 39.910 38.460 0.153 0.000 1.245 22 Y HN 0.423 nan 8.280 nan 0.000 0.455 23 N N 0.656 119.421 118.700 0.109 0.000 2.530 23 N HA 0.086 4.765 4.740 -0.101 0.000 0.283 23 N C 0.807 176.304 175.510 -0.022 0.000 1.238 23 N CA -0.762 52.125 53.050 -0.273 0.000 0.971 23 N CB 0.471 38.434 38.487 -0.873 0.000 1.195 23 N HN 0.654 nan 8.380 nan 0.000 0.583 24 Q N -0.242 119.531 119.800 -0.044 0.000 2.443 24 Q HA -0.074 4.206 4.340 -0.101 0.000 0.213 24 Q C 0.676 176.692 176.000 0.026 0.000 0.982 24 Q CA 1.468 57.279 55.803 0.012 0.000 0.894 24 Q CB -0.564 28.183 28.738 0.015 0.000 0.947 24 Q HN 0.767 nan 8.270 nan 0.000 0.480 25 L N -0.835 120.408 121.223 0.033 0.000 2.616 25 L HA 0.345 4.624 4.340 -0.101 0.000 0.229 25 L C 1.106 178.016 176.870 0.066 0.000 1.110 25 L CA 0.296 55.166 54.840 0.050 0.000 0.884 25 L CB 0.247 42.343 42.059 0.061 0.000 1.115 25 L HN 0.378 nan 8.230 nan 0.000 0.481 26 G N -0.155 108.699 108.800 0.090 0.000 2.131 26 G HA2 -0.244 3.655 3.960 -0.101 0.000 0.223 26 G HA3 -0.244 3.655 3.960 -0.101 0.000 0.223 26 G C 0.214 175.213 174.900 0.165 0.000 0.990 26 G CA 0.157 45.329 45.100 0.121 0.000 0.671 26 G HN 0.259 nan 8.290 nan 0.000 0.521 27 S N 0.291 116.083 115.700 0.154 0.000 2.592 27 S HA 0.625 5.034 4.470 -0.101 0.000 0.271 27 S C 0.434 175.077 174.600 0.072 0.000 1.326 27 S CA 0.349 58.615 58.200 0.109 0.000 1.024 27 S CB 1.410 64.715 63.200 0.174 0.000 0.921 27 S HN 0.413 nan 8.310 nan 0.000 0.527 28 T N 3.198 117.691 114.554 -0.101 0.000 2.779 28 T HA 0.453 4.742 4.350 -0.101 0.000 0.280 28 T C -1.119 173.374 174.700 -0.345 0.000 0.987 28 T CA -0.288 61.711 62.100 -0.170 0.000 0.966 28 T CB 0.324 69.148 68.868 -0.074 0.000 0.933 28 T HN 0.428 nan 8.240 nan 0.000 0.442 29 F N 5.060 124.755 119.950 -0.425 0.000 2.434 29 F HA 0.618 5.090 4.527 -0.092 0.000 0.355 29 F C -1.222 174.409 175.800 -0.281 0.000 1.115 29 F CA -1.908 55.836 58.000 -0.427 0.000 1.010 29 F CB 0.330 39.032 39.000 -0.496 0.000 1.234 29 F HN 0.437 nan 8.300 nan 0.000 0.439 30 I N 7.876 128.207 120.570 -0.398 0.000 2.328 30 I HA 0.420 4.529 4.170 -0.101 0.000 0.287 30 I C -0.704 175.074 176.117 -0.564 0.000 1.012 30 I CA -0.859 60.182 61.300 -0.431 0.000 1.195 30 I CB 1.112 38.970 38.000 -0.237 0.000 1.350 30 I HN 0.400 nan 8.210 nan 0.000 0.464 31 V N 1.974 121.461 119.914 -0.711 0.000 2.960 31 V HA 0.735 4.794 4.120 -0.101 0.000 0.315 31 V C -0.182 175.683 176.094 -0.382 0.000 1.087 31 V CA -0.520 61.397 62.300 -0.640 0.000 0.982 31 V CB 1.902 33.156 31.823 -0.948 0.000 1.039 31 V HN 0.618 nan 8.190 nan 0.000 0.437 32 T N 1.865 116.237 114.554 -0.303 0.000 2.881 32 T HA 0.734 5.023 4.350 -0.101 0.000 0.291 32 T C -0.237 174.338 174.700 -0.209 0.000 0.990 32 T CA -0.042 61.928 62.100 -0.216 0.000 0.976 32 T CB 1.423 70.205 68.868 -0.143 0.000 0.970 32 T HN 1.268 nan 8.240 nan 0.000 0.438 33 A N 2.750 125.427 122.820 -0.238 0.000 2.260 33 A HA 0.749 5.008 4.320 -0.101 0.000 0.312 33 A C 0.851 178.412 177.584 -0.038 0.000 1.321 33 A CA -0.580 51.298 52.037 -0.265 0.000 0.928 33 A CB 0.074 18.693 19.000 -0.635 0.000 1.158 33 A HN 0.963 nan 8.150 nan 0.000 0.542 34 G N 0.591 109.446 108.800 0.093 0.000 2.569 34 G HA2 0.452 4.351 3.960 -0.101 0.000 0.249 34 G HA3 0.452 4.351 3.960 -0.101 0.000 0.249 34 G C 1.084 176.089 174.900 0.174 0.000 1.216 34 G CA 0.118 45.278 45.100 0.100 0.000 0.845 34 G HN 1.276 nan 8.290 nan 0.000 0.568 35 A N 0.528 123.404 122.820 0.093 0.000 1.972 35 A HA -0.051 4.208 4.320 -0.101 0.000 0.219 35 A C 1.814 179.420 177.584 0.036 0.000 1.169 35 A CA 1.927 54.009 52.037 0.074 0.000 0.635 35 A CB -0.184 18.837 19.000 0.035 0.000 0.810 35 A HN 0.659 nan 8.150 nan 0.000 0.446 36 D N -1.625 118.788 120.400 0.022 0.000 2.319 36 D HA 0.253 4.832 4.640 -0.101 0.000 0.230 36 D C 1.038 177.292 176.300 -0.078 0.000 1.094 36 D CA 0.688 54.674 54.000 -0.023 0.000 0.856 36 D CB -0.752 40.046 40.800 -0.003 0.000 0.915 36 D HN 0.746 nan 8.370 nan 0.000 0.517 37 G N -0.319 108.398 108.800 -0.139 0.000 2.147 37 G HA2 -0.111 3.788 3.960 -0.101 0.000 0.244 37 G HA3 -0.111 3.788 3.960 -0.101 0.000 0.244 37 G C 0.333 175.237 174.900 0.006 0.000 1.005 37 G CA 0.060 44.908 45.100 -0.420 0.000 0.713 37 G HN 0.821 nan 8.290 nan 0.000 0.515 38 A N -0.250 122.674 122.820 0.174 0.000 2.306 38 A HA 0.867 5.126 4.320 -0.101 0.000 0.314 38 A C 0.043 177.743 177.584 0.193 0.000 1.164 38 A CA -0.426 51.706 52.037 0.159 0.000 0.822 38 A CB 0.949 19.997 19.000 0.080 0.000 1.130 38 A HN 0.804 nan 8.150 nan 0.000 0.496 39 L N 2.038 123.341 121.223 0.132 0.000 2.362 39 L HA 0.687 4.966 4.340 -0.101 0.000 0.275 39 L C 0.126 176.999 176.870 0.006 0.000 0.998 39 L CA -0.427 54.432 54.840 0.033 0.000 0.820 39 L CB 2.361 44.452 42.059 0.052 0.000 1.270 39 L HN 0.946 nan 8.230 nan 0.000 0.415 40 T N -0.552 113.967 114.554 -0.058 0.000 2.883 40 T HA 0.943 5.233 4.350 -0.101 0.000 0.301 40 T C -0.295 174.339 174.700 -0.110 0.000 1.158 40 T CA -0.140 61.931 62.100 -0.049 0.000 1.007 40 T CB 2.662 71.514 68.868 -0.027 0.000 1.186 40 T HN 0.948 nan 8.240 nan 0.000 0.499 41 G N 0.261 109.011 108.800 -0.082 0.000 2.404 41 G HA2 0.479 4.378 3.960 -0.101 0.000 0.253 41 G HA3 0.479 4.378 3.960 -0.101 0.000 0.253 41 G C -1.224 173.652 174.900 -0.040 0.000 1.253 41 G CA -0.209 44.822 45.100 -0.116 0.000 0.917 41 G HN 0.951 nan 8.290 nan 0.000 0.480 42 T N -0.346 114.186 114.554 -0.037 0.000 2.909 42 T HA 0.651 4.940 4.350 -0.101 0.000 0.299 42 T C -2.015 172.771 174.700 0.144 0.000 1.073 42 T CA -0.200 61.933 62.100 0.056 0.000 0.999 42 T CB 1.753 70.624 68.868 0.004 0.000 1.098 42 T HN 0.653 nan 8.240 nan 0.000 0.477 43 Y N 1.755 122.131 120.300 0.126 0.000 2.442 43 Y HA 0.583 5.075 4.550 -0.097 0.000 0.344 43 Y C -0.588 175.517 175.900 0.343 0.000 0.976 43 Y CA -0.817 57.403 58.100 0.200 0.000 1.040 43 Y CB 1.603 40.149 38.460 0.144 0.000 1.228 43 Y HN 0.645 nan 8.280 nan 0.000 0.451 44 E N 3.857 124.147 120.200 0.150 0.000 2.260 44 E HA 0.395 4.684 4.350 -0.101 0.000 0.266 44 E C -1.653 175.103 176.600 0.259 0.000 0.887 44 E CA -0.587 56.014 56.400 0.335 0.000 0.777 44 E CB 1.561 31.367 29.700 0.177 0.000 1.205 44 E HN 0.511 nan 8.360 nan 0.000 0.414 45 S N 2.733 118.720 115.700 0.478 0.000 2.537 45 S HA 0.490 4.900 4.470 -0.101 0.000 0.275 45 S C 0.659 175.364 174.600 0.175 0.000 1.272 45 S CA 0.198 58.608 58.200 0.349 0.000 1.050 45 S CB 1.217 64.539 63.200 0.203 0.000 0.961 45 S HN 0.649 nan 8.310 nan 0.000 0.496 46 A N 3.902 126.799 122.820 0.128 0.000 2.218 46 A HA 0.412 4.671 4.320 -0.101 0.000 0.209 46 A C 0.680 178.286 177.584 0.036 0.000 1.168 46 A CA 0.629 52.713 52.037 0.078 0.000 0.804 46 A CB -0.380 18.666 19.000 0.077 0.000 0.834 46 A HN 1.187 nan 8.150 nan 0.000 0.482 47 V N -5.979 113.938 119.914 0.005 0.000 3.181 47 V HA 0.888 4.947 4.120 -0.101 0.000 0.308 47 V C 0.287 176.300 176.094 -0.136 0.000 1.214 47 V CA -0.335 61.935 62.300 -0.049 0.000 1.053 47 V CB 0.830 32.627 31.823 -0.044 0.000 1.069 47 V HN 1.916 nan 8.190 nan 0.000 0.441 48 G N 1.119 109.832 108.800 -0.146 0.000 2.741 48 G HA2 -0.267 3.632 3.960 -0.101 0.000 0.222 48 G HA3 -0.267 3.632 3.960 -0.101 0.000 0.222 48 G C -0.037 174.749 174.900 -0.191 0.000 1.364 48 G CA 0.276 45.247 45.100 -0.215 0.000 0.866 48 G HN 1.697 nan 8.290 nan 0.000 0.555 49 N N 1.219 119.779 118.700 -0.232 0.000 3.103 49 N HA 0.458 5.137 4.740 -0.101 0.000 0.305 49 N C 0.210 175.635 175.510 -0.141 0.000 1.232 49 N CA 0.479 53.438 53.050 -0.152 0.000 1.190 49 N CB -0.570 37.842 38.487 -0.126 0.000 1.461 49 N HN 1.122 nan 8.380 nan 0.000 0.538 50 A N 2.002 124.784 122.820 -0.063 0.000 2.606 50 A HA 0.548 4.807 4.320 -0.101 0.000 0.293 50 A C -1.391 176.331 177.584 0.230 0.000 1.082 50 A CA -0.772 51.342 52.037 0.128 0.000 0.685 50 A CB 1.577 20.532 19.000 -0.076 0.000 1.284 50 A HN 0.570 nan 8.150 nan 0.000 0.408 51 E N 0.580 121.028 120.200 0.414 0.000 2.381 51 E HA 0.600 4.890 4.350 -0.101 0.000 0.286 51 E C -0.265 176.441 176.600 0.177 0.000 0.960 51 E CA -0.035 56.498 56.400 0.222 0.000 0.793 51 E CB 1.289 31.040 29.700 0.085 0.000 1.225 51 E HN 1.926 nan 8.360 nan 0.000 0.420 52 S N 0.921 116.676 115.700 0.091 0.000 3.630 52 S HA -0.194 4.216 4.470 -0.101 0.000 0.634 52 S C -0.746 173.901 174.600 0.079 0.000 2.333 52 S CA 0.638 58.849 58.200 0.019 0.000 2.607 52 S CB -0.412 62.737 63.200 -0.086 0.000 0.329 52 S HN 0.847 nan 8.310 nan 0.000 1.712 53 R N 0.732 121.228 120.500 -0.005 0.000 2.474 53 R HA 0.653 4.932 4.340 -0.101 0.000 0.295 53 R C -1.319 174.876 176.300 -0.175 0.000 0.980 53 R CA -0.439 55.681 56.100 0.033 0.000 0.934 53 R CB 0.384 30.730 30.300 0.077 0.000 1.101 53 R HN 0.543 nan 8.270 nan 0.000 0.469 54 Y N 0.190 120.593 120.300 0.172 0.000 2.468 54 Y HA 0.304 4.796 4.550 -0.096 0.000 0.342 54 Y C 0.379 176.308 175.900 0.048 0.000 1.021 54 Y CA -1.185 56.973 58.100 0.096 0.000 1.079 54 Y CB 1.951 40.430 38.460 0.031 0.000 1.226 54 Y HN 0.246 nan 8.280 nan 0.000 0.460 55 V N 4.433 124.435 119.914 0.147 0.000 2.686 55 V HA 0.268 4.327 4.120 -0.101 0.000 0.295 55 V C -0.263 175.875 176.094 0.073 0.000 1.055 55 V CA -0.275 62.073 62.300 0.080 0.000 1.050 55 V CB 0.758 32.608 31.823 0.044 0.000 0.984 55 V HN 0.589 nan 8.190 nan 0.000 0.482 56 L N 2.972 124.240 121.223 0.074 0.000 2.354 56 L HA 0.983 5.262 4.340 -0.101 0.000 0.264 56 L C -0.516 176.406 176.870 0.086 0.000 1.008 56 L CA -0.196 54.706 54.840 0.103 0.000 0.819 56 L CB 2.342 44.492 42.059 0.152 0.000 1.339 56 L HN 0.513 nan 8.230 nan 0.000 0.420 57 T N 0.621 115.253 114.554 0.130 0.000 2.933 57 T HA 0.893 5.183 4.350 -0.101 0.000 0.305 57 T C -0.505 174.307 174.700 0.187 0.000 1.092 57 T CA 0.148 62.316 62.100 0.114 0.000 1.008 57 T CB 1.355 70.268 68.868 0.074 0.000 1.102 57 T HN 1.328 nan 8.240 nan 0.000 0.469 58 G N 2.772 111.678 108.800 0.177 0.000 2.619 58 G HA2 0.747 4.646 3.960 -0.101 0.000 0.305 58 G HA3 0.747 4.646 3.960 -0.101 0.000 0.305 58 G C -1.985 173.029 174.900 0.190 0.000 1.330 58 G CA -0.754 44.487 45.100 0.235 0.000 0.789 58 G HN 0.675 nan 8.290 nan 0.000 0.487 59 R N -1.141 119.489 120.500 0.217 0.000 2.707 59 R HA 0.567 4.846 4.340 -0.101 0.000 0.272 59 R C -1.720 174.743 176.300 0.271 0.000 1.011 59 R CA -0.655 55.561 56.100 0.193 0.000 0.893 59 R CB 1.791 32.150 30.300 0.098 0.000 1.233 59 R HN 0.879 nan 8.270 nan 0.000 0.464 60 Y N -2.085 118.248 120.300 0.055 0.000 2.588 60 Y HA 0.431 4.918 4.550 -0.104 0.000 0.343 60 Y C -0.744 175.182 175.900 0.043 0.000 1.065 60 Y CA -1.652 56.482 58.100 0.056 0.000 1.038 60 Y CB 1.024 39.507 38.460 0.038 0.000 1.297 60 Y HN 0.440 nan 8.280 nan 0.000 0.467 61 D N 1.594 121.977 120.400 -0.027 0.000 2.342 61 D HA 0.089 4.668 4.640 -0.101 0.000 0.260 61 D C 0.818 176.976 176.300 -0.238 0.000 1.278 61 D CA 0.665 54.599 54.000 -0.110 0.000 0.910 61 D CB 0.801 41.620 40.800 0.033 0.000 1.079 61 D HN 0.700 nan 8.370 nan 0.000 0.496 62 S N 2.381 117.811 115.700 -0.451 0.000 2.603 62 S HA 0.187 4.597 4.470 -0.101 0.000 0.220 62 S C 0.796 175.348 174.600 -0.080 0.000 0.967 62 S CA -0.020 57.964 58.200 -0.359 0.000 0.920 62 S CB 0.213 63.163 63.200 -0.417 0.000 0.773 62 S HN 0.460 nan 8.310 nan 0.000 0.529 63 A N 2.214 125.008 122.820 -0.043 0.000 3.370 63 A HA 0.575 4.834 4.320 -0.101 0.000 0.295 63 A C -2.808 174.793 177.584 0.028 0.000 1.030 63 A CA -1.265 50.775 52.037 0.005 0.000 0.883 63 A CB 0.285 19.279 19.000 -0.010 0.000 1.191 63 A HN 0.359 nan 8.150 nan 0.000 0.507 64 P HA 0.335 nan 4.420 nan 0.000 0.269 64 P C 0.540 177.876 177.300 0.060 0.000 1.215 64 P CA 0.201 63.347 63.100 0.077 0.000 0.780 64 P CB 0.717 32.491 31.700 0.125 0.000 0.898 65 A N 2.189 125.041 122.820 0.053 0.000 2.492 65 A HA 0.135 4.395 4.320 -0.101 0.000 0.236 65 A C 1.292 178.904 177.584 0.046 0.000 1.078 65 A CA 0.489 52.551 52.037 0.042 0.000 0.773 65 A CB -0.688 18.334 19.000 0.037 0.000 1.023 65 A HN 0.583 nan 8.150 nan 0.000 0.504 66 T N 0.362 114.938 114.554 0.038 0.000 3.107 66 T HA 0.016 4.305 4.350 -0.101 0.000 0.249 66 T C 0.807 175.526 174.700 0.033 0.000 1.096 66 T CA 0.841 62.963 62.100 0.037 0.000 1.012 66 T CB -0.262 68.626 68.868 0.032 0.000 0.977 66 T HN 0.860 nan 8.240 nan 0.000 0.527 67 D N 1.277 121.695 120.400 0.031 0.000 2.352 67 D HA 0.148 4.727 4.640 -0.101 0.000 0.232 67 D C 1.425 177.741 176.300 0.027 0.000 1.055 67 D CA 0.382 54.398 54.000 0.026 0.000 0.891 67 D CB -0.849 39.965 40.800 0.023 0.000 0.897 67 D HN 0.341 nan 8.370 nan 0.000 0.529 68 G N -0.591 108.228 108.800 0.032 0.000 2.182 68 G HA2 -0.249 3.650 3.960 -0.101 0.000 0.248 68 G HA3 -0.249 3.650 3.960 -0.101 0.000 0.248 68 G C 0.147 175.063 174.900 0.026 0.000 1.042 68 G CA 0.214 45.332 45.100 0.029 0.000 0.775 68 G HN 0.427 nan 8.290 nan 0.000 0.501 69 S N -0.670 115.050 115.700 0.034 0.000 2.669 69 S HA 0.747 5.156 4.470 -0.101 0.000 0.270 69 S C 1.138 175.765 174.600 0.045 0.000 1.225 69 S CA -0.009 58.212 58.200 0.035 0.000 0.991 69 S CB 1.498 64.722 63.200 0.041 0.000 0.987 69 S HN 1.240 nan 8.310 nan 0.000 0.552 70 G N 0.320 109.148 108.800 0.045 0.000 2.599 70 G HA2 0.428 4.327 3.960 -0.101 0.000 0.264 70 G HA3 0.428 4.327 3.960 -0.101 0.000 0.264 70 G C -0.731 174.239 174.900 0.117 0.000 1.200 70 G CA -0.400 44.736 45.100 0.060 0.000 0.896 70 G HN 0.552 nan 8.290 nan 0.000 0.536 71 T N 0.827 115.495 114.554 0.190 0.000 2.743 71 T HA 0.542 4.831 4.350 -0.101 0.000 0.292 71 T C 0.597 175.428 174.700 0.218 0.000 0.972 71 T CA -0.019 62.221 62.100 0.234 0.000 0.967 71 T CB 1.173 70.259 68.868 0.362 0.000 0.926 71 T HN 0.811 nan 8.240 nan 0.000 0.459 72 A N 4.437 127.358 122.820 0.168 0.000 2.477 72 A HA 0.717 4.976 4.320 -0.101 0.000 0.246 72 A C 0.082 177.781 177.584 0.192 0.000 1.078 72 A CA -0.423 51.704 52.037 0.150 0.000 0.770 72 A CB -0.135 18.927 19.000 0.102 0.000 1.011 72 A HN 0.981 nan 8.150 nan 0.000 0.494 73 L N -0.140 121.201 121.223 0.197 0.000 2.720 73 L HA 0.997 5.276 4.340 -0.101 0.000 0.261 73 L C -0.381 176.625 176.870 0.228 0.000 1.046 73 L CA -0.488 54.502 54.840 0.250 0.000 0.886 73 L CB 1.745 43.979 42.059 0.291 0.000 1.493 73 L HN 1.135 nan 8.230 nan 0.000 0.407 74 G N -0.164 108.804 108.800 0.280 0.000 2.673 74 G HA2 0.645 4.544 3.960 -0.101 0.000 0.292 74 G HA3 0.645 4.544 3.960 -0.101 0.000 0.292 74 G C -2.525 172.604 174.900 0.382 0.000 1.450 74 G CA -0.178 45.050 45.100 0.213 0.000 0.837 74 G HN 1.348 nan 8.290 nan 0.000 0.505 75 W N -0.308 121.043 121.300 0.086 0.000 3.066 75 W HA 0.796 5.410 4.660 -0.077 0.000 0.330 75 W C -1.161 175.434 176.519 0.126 0.000 1.253 75 W CA -1.173 56.211 57.345 0.066 0.000 1.187 75 W CB 1.010 30.473 29.460 0.006 0.000 1.434 75 W HN 0.647 nan 8.180 nan 0.000 0.572 76 T N 1.661 116.351 114.554 0.228 0.000 2.900 76 T HA 0.672 4.961 4.350 -0.101 0.000 0.295 76 T C -1.574 173.184 174.700 0.096 0.000 1.044 76 T CA -0.760 61.390 62.100 0.085 0.000 0.995 76 T CB 1.935 70.813 68.868 0.017 0.000 1.072 76 T HN 0.508 nan 8.240 nan 0.000 0.473 77 V N 1.665 121.515 119.914 -0.105 0.000 2.524 77 V HA 0.705 4.764 4.120 -0.101 0.000 0.297 77 V C -0.272 175.458 176.094 -0.606 0.000 1.035 77 V CA -1.015 61.050 62.300 -0.391 0.000 0.867 77 V CB 1.596 32.969 31.823 -0.750 0.000 1.004 77 V HN 1.146 nan 8.190 nan 0.000 0.426 78 A N 4.074 126.670 122.820 -0.374 0.000 2.269 78 A HA 0.541 4.800 4.320 -0.101 0.000 0.302 78 A C -0.385 177.043 177.584 -0.260 0.000 1.266 78 A CA -0.419 51.473 52.037 -0.241 0.000 0.894 78 A CB 0.072 19.034 19.000 -0.063 0.000 1.147 78 A HN 0.926 nan 8.150 nan 0.000 0.537 79 W N 2.725 123.975 121.300 -0.083 0.000 1.216 79 W HA 0.271 4.864 4.660 -0.111 0.000 0.512 79 W C 0.842 177.385 176.519 0.040 0.000 0.575 79 W CA 0.236 57.457 57.345 -0.207 0.000 2.574 79 W CB -0.135 29.131 29.460 -0.324 0.000 1.070 79 W HN 0.630 nan 8.180 nan 0.000 0.266 80 K N 2.800 123.426 120.400 0.376 0.000 2.535 80 K HA 0.249 4.508 4.320 -0.101 0.000 0.250 80 K C -0.545 176.239 176.600 0.308 0.000 0.948 80 K CA -0.595 55.883 56.287 0.319 0.000 0.796 80 K CB 0.906 33.490 32.500 0.140 0.000 1.216 80 K HN 0.134 nan 8.250 nan 0.000 0.432 81 N N 1.788 120.593 118.700 0.174 0.000 3.278 81 N HA 0.223 4.902 4.740 -0.101 0.000 0.307 81 N C -0.062 175.370 175.510 -0.130 0.000 1.551 81 N CA -0.710 52.296 53.050 -0.074 0.000 0.794 81 N CB 0.127 38.402 38.487 -0.353 0.000 1.770 81 N HN 0.429 nan 8.380 nan 0.000 0.612 82 N N -0.873 117.634 118.700 -0.321 0.000 2.223 82 N HA -0.081 4.599 4.740 -0.101 0.000 0.185 82 N C 0.896 176.125 175.510 -0.469 0.000 1.016 82 N CA 1.334 54.110 53.050 -0.457 0.000 0.863 82 N CB -0.295 37.779 38.487 -0.687 0.000 0.983 82 N HN 0.506 nan 8.380 nan 0.000 0.429 83 Y N 0.513 120.797 120.300 -0.027 0.000 2.314 83 Y HA 0.115 4.604 4.550 -0.102 0.000 0.294 83 Y C 1.389 177.306 175.900 0.029 0.000 1.119 83 Y CA 0.343 58.441 58.100 -0.002 0.000 1.179 83 Y CB 0.197 38.652 38.460 -0.009 0.000 1.025 83 Y HN 0.033 nan 8.280 nan 0.000 0.541 84 R N -0.717 119.882 120.500 0.165 0.000 2.741 84 R HA 0.388 4.668 4.340 -0.101 0.000 0.274 84 R C -1.951 174.428 176.300 0.131 0.000 1.029 84 R CA -0.946 55.237 56.100 0.138 0.000 0.880 84 R CB 1.035 31.424 30.300 0.149 0.000 1.264 84 R HN -0.064 nan 8.270 nan 0.000 0.465 85 N N -0.578 118.136 118.700 0.024 0.000 2.533 85 N HA 0.369 5.048 4.740 -0.101 0.000 0.289 85 N C -0.686 174.651 175.510 -0.287 0.000 1.103 85 N CA -0.049 52.933 53.050 -0.114 0.000 0.877 85 N CB 2.201 40.557 38.487 -0.219 0.000 1.419 85 N HN 0.715 nan 8.380 nan 0.000 0.517 86 A N 2.145 124.891 122.820 -0.123 0.000 2.218 86 A HA 0.107 4.366 4.320 -0.101 0.000 0.209 86 A C 0.046 177.594 177.584 -0.060 0.000 1.168 86 A CA 0.271 52.249 52.037 -0.099 0.000 0.804 86 A CB -0.528 18.440 19.000 -0.053 0.000 0.834 86 A HN 0.811 nan 8.150 nan 0.000 0.482 87 H N 0.366 119.491 119.070 0.091 0.000 2.672 87 H HA -0.139 4.355 4.556 -0.103 0.000 0.325 87 H C 0.012 175.375 175.328 0.058 0.000 1.158 87 H CA 0.880 56.966 56.048 0.064 0.000 1.134 87 H CB -2.109 27.674 29.762 0.035 0.000 1.553 87 H HN 0.833 nan 8.280 nan 0.000 0.419 88 S N -1.645 114.163 115.700 0.179 0.000 2.587 88 S HA 0.886 5.295 4.470 -0.101 0.000 0.269 88 S C -0.814 173.936 174.600 0.249 0.000 1.154 88 S CA -0.488 57.813 58.200 0.168 0.000 0.824 88 S CB 2.938 66.201 63.200 0.106 0.000 1.118 88 S HN 0.965 nan 8.310 nan 0.000 0.462 89 A N 0.940 123.862 122.820 0.169 0.000 2.486 89 A HA 0.869 5.128 4.320 -0.101 0.000 0.300 89 A C -0.514 177.081 177.584 0.018 0.000 1.048 89 A CA -0.741 51.324 52.037 0.047 0.000 0.696 89 A CB 1.741 20.727 19.000 -0.023 0.000 1.278 89 A HN 0.884 nan 8.150 nan 0.000 0.405 90 T N 1.758 116.257 114.554 -0.091 0.000 2.856 90 T HA 0.742 5.032 4.350 -0.101 0.000 0.283 90 T C -0.172 174.280 174.700 -0.415 0.000 1.008 90 T CA -0.161 61.751 62.100 -0.313 0.000 0.997 90 T CB 1.523 70.028 68.868 -0.606 0.000 0.992 90 T HN 1.086 nan 8.240 nan 0.000 0.454 91 T N 0.049 114.331 114.554 -0.453 0.000 2.879 91 T HA 0.573 4.862 4.350 -0.101 0.000 0.290 91 T C -1.257 173.177 174.700 -0.443 0.000 0.993 91 T CA -0.826 61.076 62.100 -0.330 0.000 0.975 91 T CB 1.008 69.778 68.868 -0.162 0.000 0.981 91 T HN 0.568 nan 8.240 nan 0.000 0.439 92 W N 2.297 123.228 121.300 -0.615 0.000 2.475 92 W HA 0.577 5.190 4.660 -0.077 0.000 0.317 92 W C 0.007 176.210 176.519 -0.526 0.000 1.046 92 W CA -0.857 56.079 57.345 -0.682 0.000 1.215 92 W CB 2.154 30.721 29.460 -1.489 0.000 1.335 92 W HN 0.716 nan 8.180 nan 0.000 0.471 93 S N 2.399 118.062 115.700 -0.062 0.000 2.596 93 S HA 0.839 5.248 4.470 -0.101 0.000 0.318 93 S C -0.100 174.532 174.600 0.053 0.000 1.097 93 S CA -0.109 58.086 58.200 -0.007 0.000 1.080 93 S CB 0.962 64.155 63.200 -0.012 0.000 0.991 93 S HN 0.706 nan 8.310 nan 0.000 0.471 94 G N 2.822 111.678 108.800 0.094 0.000 2.664 94 G HA2 0.610 4.509 3.960 -0.101 0.000 0.303 94 G HA3 0.610 4.509 3.960 -0.101 0.000 0.303 94 G C -1.961 173.027 174.900 0.146 0.000 1.243 94 G CA -0.728 44.450 45.100 0.129 0.000 0.826 94 G HN 0.818 nan 8.290 nan 0.000 0.498 95 Q N -1.290 118.603 119.800 0.155 0.000 2.379 95 Q HA 0.614 4.893 4.340 -0.101 0.000 0.278 95 Q C -1.969 174.143 176.000 0.186 0.000 1.068 95 Q CA -1.040 54.861 55.803 0.164 0.000 0.816 95 Q CB 2.672 31.482 28.738 0.121 0.000 1.387 95 Q HN 0.664 nan 8.270 nan 0.000 0.413 96 Y N 1.693 122.036 120.300 0.072 0.000 2.313 96 Y HA 0.545 5.032 4.550 -0.104 0.000 0.332 96 Y C -1.434 174.517 175.900 0.085 0.000 1.071 96 Y CA -0.584 57.545 58.100 0.048 0.000 1.169 96 Y CB 1.397 39.869 38.460 0.021 0.000 1.192 96 Y HN 0.498 nan 8.280 nan 0.000 0.487 97 V N 7.254 126.833 119.914 -0.559 0.000 2.376 97 V HA 0.517 4.576 4.120 -0.101 0.000 0.287 97 V C 0.549 176.250 176.094 -0.654 0.000 1.015 97 V CA -0.503 61.522 62.300 -0.458 0.000 0.834 97 V CB 0.915 32.652 31.823 -0.144 0.000 1.001 97 V HN 1.073 nan 8.190 nan 0.000 0.428 98 G N 2.466 110.892 108.800 -0.624 0.000 2.580 98 G HA2 0.744 4.643 3.960 -0.101 0.000 0.278 98 G HA3 0.744 4.643 3.960 -0.101 0.000 0.278 98 G C 0.277 175.125 174.900 -0.087 0.000 1.212 98 G CA 0.334 45.249 45.100 -0.307 0.000 0.939 98 G HN 1.488 nan 8.290 nan 0.000 0.513 99 G N -1.653 107.151 108.800 0.006 0.000 2.298 99 G HA2 0.443 4.342 3.960 -0.101 0.000 0.309 99 G HA3 0.443 4.342 3.960 -0.101 0.000 0.309 99 G C 0.971 175.893 174.900 0.037 0.000 1.279 99 G CA 0.565 45.678 45.100 0.022 0.000 1.042 99 G HN 1.652 nan 8.290 nan 0.000 0.480 100 A N -0.551 122.287 122.820 0.030 0.000 1.852 100 A HA 0.073 4.332 4.320 -0.101 0.000 0.217 100 A C 1.111 178.719 177.584 0.040 0.000 1.215 100 A CA 2.493 54.549 52.037 0.031 0.000 0.641 100 A CB -0.492 18.524 19.000 0.026 0.000 0.838 100 A HN 0.751 nan 8.150 nan 0.000 0.450 101 E N 0.362 120.590 120.200 0.048 0.000 2.167 101 E HA 0.531 4.820 4.350 -0.101 0.000 0.247 101 E C -0.308 176.351 176.600 0.099 0.000 0.961 101 E CA 0.032 56.475 56.400 0.071 0.000 0.797 101 E CB 0.352 30.094 29.700 0.070 0.000 1.182 101 E HN 0.500 nan 8.360 nan 0.000 0.437 102 A N 3.415 126.313 122.820 0.130 0.000 2.498 102 A HA 0.387 4.646 4.320 -0.101 0.000 0.239 102 A C 0.355 178.152 177.584 0.355 0.000 1.068 102 A CA 0.165 52.321 52.037 0.198 0.000 0.766 102 A CB 0.391 19.594 19.000 0.339 0.000 1.003 102 A HN 0.487 nan 8.150 nan 0.000 0.497 103 R N 0.251 120.927 120.500 0.293 0.000 2.774 103 R HA 0.664 4.943 4.340 -0.101 0.000 0.272 103 R C -1.493 174.938 176.300 0.219 0.000 1.000 103 R CA -0.556 55.748 56.100 0.339 0.000 0.906 103 R CB 1.931 32.349 30.300 0.196 0.000 1.227 103 R HN 0.676 nan 8.270 nan 0.000 0.468 104 I N 2.703 123.406 120.570 0.221 0.000 2.448 104 I HA 0.325 4.434 4.170 -0.101 0.000 0.281 104 I C -0.921 175.381 176.117 0.308 0.000 1.027 104 I CA -0.861 60.533 61.300 0.158 0.000 1.111 104 I CB 1.612 39.543 38.000 -0.114 0.000 1.236 104 I HN 0.365 nan 8.210 nan 0.000 0.452 105 N N 5.067 123.909 118.700 0.236 0.000 2.422 105 N HA 0.448 5.128 4.740 -0.101 0.000 0.266 105 N C -0.196 175.463 175.510 0.247 0.000 1.007 105 N CA -0.157 53.034 53.050 0.236 0.000 0.941 105 N CB 2.032 40.611 38.487 0.153 0.000 1.115 105 N HN 0.642 nan 8.380 nan 0.000 0.492 106 T N -0.987 113.755 114.554 0.313 0.000 2.865 106 T HA 0.517 4.806 4.350 -0.101 0.000 0.294 106 T C -0.766 174.086 174.700 0.255 0.000 1.119 106 T CA -0.872 61.406 62.100 0.297 0.000 1.007 106 T CB 2.138 71.273 68.868 0.445 0.000 1.225 106 T HN 0.284 nan 8.240 nan 0.000 0.515 107 Q N 0.753 120.640 119.800 0.145 0.000 2.375 107 Q HA 0.519 4.798 4.340 -0.101 0.000 0.271 107 Q C -1.234 174.737 176.000 -0.050 0.000 1.074 107 Q CA -0.931 54.856 55.803 -0.027 0.000 0.808 107 Q CB 2.718 31.401 28.738 -0.090 0.000 1.327 107 Q HN 0.864 nan 8.270 nan 0.000 0.441 108 W N 1.866 123.050 121.300 -0.194 0.000 2.975 108 W HA 0.753 5.397 4.660 -0.026 0.000 0.342 108 W C -2.002 174.313 176.519 -0.339 0.000 1.168 108 W CA -1.068 56.006 57.345 -0.452 0.000 1.141 108 W CB 0.866 29.747 29.460 -0.964 0.000 1.445 108 W HN 0.423 nan 8.180 nan 0.000 0.560 109 L N 3.412 124.657 121.223 0.037 0.000 2.376 109 L HA 0.389 4.668 4.340 -0.101 0.000 0.275 109 L C -0.992 175.910 176.870 0.054 0.000 0.987 109 L CA -0.968 53.892 54.840 0.033 0.000 0.828 109 L CB 1.891 43.916 42.059 -0.056 0.000 1.249 109 L HN 0.282 nan 8.230 nan 0.000 0.409 110 L N 3.300 124.610 121.223 0.145 0.000 2.298 110 L HA 0.598 4.877 4.340 -0.101 0.000 0.284 110 L C -0.439 176.436 176.870 0.009 0.000 1.013 110 L CA 0.324 55.178 54.840 0.024 0.000 0.824 110 L CB 1.627 43.671 42.059 -0.025 0.000 1.221 110 L HN 0.458 nan 8.230 nan 0.000 0.418 111 T N 3.295 117.846 114.554 -0.005 0.000 2.779 111 T HA 0.511 4.800 4.350 -0.101 0.000 0.280 111 T C -0.153 174.550 174.700 0.004 0.000 0.987 111 T CA -0.388 61.706 62.100 -0.010 0.000 0.966 111 T CB 1.152 70.012 68.868 -0.013 0.000 0.933 111 T HN 0.628 nan 8.240 nan 0.000 0.442 112 S N 1.755 117.446 115.700 -0.015 0.000 2.489 112 S HA 0.607 5.017 4.470 -0.101 0.000 0.291 112 S C 0.790 175.388 174.600 -0.002 0.000 1.151 112 S CA -0.828 57.371 58.200 -0.001 0.000 1.082 112 S CB 1.194 64.373 63.200 -0.034 0.000 1.019 112 S HN 0.902 nan 8.310 nan 0.000 0.492 113 G N 2.282 111.097 108.800 0.025 0.000 2.365 113 G HA2 0.444 4.343 3.960 -0.101 0.000 0.249 113 G HA3 0.444 4.343 3.960 -0.101 0.000 0.249 113 G C 0.151 175.035 174.900 -0.026 0.000 1.288 113 G CA -0.199 44.901 45.100 0.000 0.000 0.887 113 G HN 0.695 nan 8.290 nan 0.000 0.524 114 T N -1.100 113.432 114.554 -0.037 0.000 2.864 114 T HA 0.754 5.043 4.350 -0.101 0.000 0.289 114 T C 0.475 175.153 174.700 -0.036 0.000 1.082 114 T CA -0.209 61.862 62.100 -0.049 0.000 1.009 114 T CB 1.511 70.334 68.868 -0.076 0.000 1.234 114 T HN 0.772 nan 8.240 nan 0.000 0.526 115 T N -1.049 113.487 114.554 -0.031 0.000 2.816 115 T HA 0.364 4.653 4.350 -0.101 0.000 0.282 115 T C 1.088 175.789 174.700 0.001 0.000 0.993 115 T CA -0.583 61.509 62.100 -0.013 0.000 0.994 115 T CB 0.603 69.468 68.868 -0.005 0.000 1.025 115 T HN 0.723 nan 8.240 nan 0.000 0.529 116 E N 0.681 120.889 120.200 0.014 0.000 2.110 116 E HA -0.102 4.187 4.350 -0.101 0.000 0.193 116 E C 2.441 179.079 176.600 0.063 0.000 0.988 116 E CA 1.027 57.446 56.400 0.032 0.000 0.804 116 E CB -0.461 29.256 29.700 0.028 0.000 0.745 116 E HN 0.787 nan 8.360 nan 0.000 0.458 117 A N 1.909 124.769 122.820 0.066 0.000 1.978 117 A HA -0.165 4.095 4.320 -0.101 0.000 0.220 117 A C 1.641 179.335 177.584 0.185 0.000 1.170 117 A CA 1.323 53.427 52.037 0.112 0.000 0.636 117 A CB -0.176 18.876 19.000 0.087 0.000 0.810 117 A HN 0.113 nan 8.150 nan 0.000 0.448 118 N N -0.639 118.108 118.700 0.078 0.000 2.214 118 N HA 0.281 4.960 4.740 -0.101 0.000 0.214 118 N C 1.252 176.649 175.510 -0.189 0.000 1.132 118 N CA 0.721 53.734 53.050 -0.061 0.000 0.856 118 N CB 0.218 38.639 38.487 -0.109 0.000 1.020 118 N HN 0.421 nan 8.380 nan 0.000 0.509 119 A N 1.174 123.977 122.820 -0.029 0.000 2.019 119 A HA -0.122 4.137 4.320 -0.101 0.000 0.219 119 A C 1.941 179.508 177.584 -0.029 0.000 1.164 119 A CA 0.749 52.767 52.037 -0.032 0.000 0.644 119 A CB -0.892 18.124 19.000 0.027 0.000 0.805 119 A HN 0.627 nan 8.150 nan 0.000 0.449 120 W N 1.444 122.740 121.300 -0.006 0.000 2.342 120 W HA -0.184 4.409 4.660 -0.110 0.000 0.297 120 W C 0.996 177.510 176.519 -0.008 0.000 1.213 120 W CA 1.397 58.737 57.345 -0.008 0.000 1.251 120 W CB -0.604 28.851 29.460 -0.008 0.000 1.136 120 W HN 0.495 nan 8.180 nan 0.000 0.526 121 K N 1.538 121.409 120.400 -0.882 0.000 2.576 121 K HA 0.259 4.519 4.320 -0.101 0.000 0.209 121 K C 1.288 177.625 176.600 -0.438 0.000 1.049 121 K CA 0.606 56.386 56.287 -0.845 0.000 1.140 121 K CB -0.058 31.575 32.500 -1.445 0.000 0.871 121 K HN -0.001 nan 8.250 nan 0.000 0.479 122 S N -0.376 115.166 115.700 -0.264 0.000 2.470 122 S HA -0.010 4.399 4.470 -0.101 0.000 0.225 122 S C 0.507 175.045 174.600 -0.104 0.000 1.006 122 S CA 0.064 58.169 58.200 -0.159 0.000 0.934 122 S CB -0.176 62.962 63.200 -0.104 0.000 0.778 122 S HN 0.247 nan 8.310 nan 0.000 0.517 123 T N 2.508 117.009 114.554 -0.087 0.000 2.812 123 T HA 0.620 4.909 4.350 -0.101 0.000 0.282 123 T C -0.560 174.118 174.700 -0.037 0.000 0.990 123 T CA -0.661 61.410 62.100 -0.047 0.000 0.960 123 T CB 1.645 70.492 68.868 -0.036 0.000 0.948 123 T HN 0.165 nan 8.240 nan 0.000 0.438 124 L N 2.556 123.784 121.223 0.008 0.000 2.360 124 L HA 0.821 5.100 4.340 -0.101 0.000 0.271 124 L C -0.215 176.634 176.870 -0.035 0.000 1.057 124 L CA -1.050 53.809 54.840 0.032 0.000 0.803 124 L CB 1.542 43.691 42.059 0.151 0.000 1.207 124 L HN 0.342 nan 8.230 nan 0.000 0.445 125 V N 0.866 120.634 119.914 -0.242 0.000 2.789 125 V HA 0.973 5.033 4.120 -0.101 0.000 0.311 125 V C -0.272 175.261 176.094 -0.934 0.000 1.073 125 V CA 0.146 62.114 62.300 -0.553 0.000 0.921 125 V CB 1.836 33.474 31.823 -0.309 0.000 1.009 125 V HN 0.883 nan 8.190 nan 0.000 0.426 126 G N 3.892 111.739 108.800 -1.588 0.000 2.554 126 G HA2 0.677 4.576 3.960 -0.101 0.000 0.306 126 G HA3 0.677 4.576 3.960 -0.101 0.000 0.306 126 G C -1.657 172.567 174.900 -1.128 0.000 1.320 126 G CA -0.218 44.083 45.100 -1.331 0.000 0.800 126 G HN 1.492 nan 8.290 nan 0.000 0.481 127 H N -1.436 117.314 119.070 -0.532 0.000 2.894 127 H HA 0.783 5.269 4.556 -0.116 0.000 0.367 127 H C -1.872 173.594 175.328 0.229 0.000 1.144 127 H CA -1.017 54.953 56.048 -0.130 0.000 1.180 127 H CB 2.668 32.383 29.762 -0.078 0.000 1.758 127 H HN 0.311 nan 8.280 nan 0.000 0.541 128 D N 1.543 122.188 120.400 0.408 0.000 2.575 128 D HA 0.396 4.975 4.640 -0.101 0.000 0.236 128 D C -0.627 175.786 176.300 0.189 0.000 1.075 128 D CA -0.534 53.623 54.000 0.261 0.000 0.860 128 D CB 2.446 43.432 40.800 0.310 0.000 1.475 128 D HN 0.615 nan 8.370 nan 0.000 0.474 129 T N 1.333 115.887 114.554 0.001 0.000 2.807 129 T HA 0.557 4.846 4.350 -0.101 0.000 0.279 129 T C -0.702 173.969 174.700 -0.049 0.000 0.993 129 T CA -0.464 61.700 62.100 0.107 0.000 0.970 129 T CB 0.396 69.352 68.868 0.146 0.000 0.950 129 T HN 0.063 nan 8.240 nan 0.000 0.441 130 F N 1.886 121.994 119.950 0.263 0.000 2.508 130 F HA 0.722 5.184 4.527 -0.108 0.000 0.325 130 F C 0.873 176.979 175.800 0.510 0.000 1.090 130 F CA -0.794 57.422 58.000 0.360 0.000 0.945 130 F CB 2.141 41.331 39.000 0.316 0.000 1.156 130 F HN 0.546 nan 8.300 nan 0.000 0.463 131 T N -1.847 113.168 114.554 0.767 0.000 2.883 131 T HA 0.365 4.654 4.350 -0.101 0.000 0.301 131 T C 0.185 175.153 174.700 0.448 0.000 1.158 131 T CA -1.021 61.445 62.100 0.611 0.000 1.007 131 T CB 2.007 71.080 68.868 0.342 0.000 1.186 131 T HN 0.606 nan 8.240 nan 0.000 0.499 132 K N 0.649 121.092 120.400 0.072 0.000 2.439 132 K HA 0.278 4.537 4.320 -0.101 0.000 0.197 132 K C 0.709 177.379 176.600 0.117 0.000 1.041 132 K CA 0.346 56.526 56.287 -0.178 0.000 0.970 132 K CB -0.375 31.863 32.500 -0.437 0.000 0.773 132 K HN 0.538 nan 8.250 nan 0.000 0.479 133 V N 0.000 120.018 119.914 0.174 0.000 2.409 133 V HA 0.000 4.059 4.120 -0.101 0.000 0.244 133 V CA 0.000 62.373 62.300 0.122 0.000 1.235 133 V CB 0.000 31.868 31.823 0.076 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556