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 1poe_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.536 175.510 0.043 0.000 1.280 1 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 1 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 2 L N 0.212 121.448 121.223 0.023 0.000 2.265 2 L HA -0.061 4.279 4.340 0.000 0.000 0.215 2 L C 1.548 178.522 176.870 0.174 0.000 1.117 2 L CA 0.878 55.808 54.840 0.151 0.000 0.782 2 L CB -0.358 41.720 42.059 0.033 0.000 0.914 2 L HN 0.515 nan 8.230 nan 0.000 0.441 3 V N -0.033 119.932 119.914 0.086 0.000 2.407 3 V HA -0.210 3.910 4.120 0.000 0.000 0.245 3 V C 1.932 178.121 176.094 0.159 0.000 1.041 3 V CA 1.867 64.219 62.300 0.087 0.000 1.040 3 V CB -0.580 31.257 31.823 0.024 0.000 0.671 3 V HN 0.526 nan 8.190 nan 0.000 0.455 4 N N 0.017 118.777 118.700 0.101 0.000 2.069 4 N HA -0.217 4.523 4.740 0.000 0.000 0.191 4 N C 1.838 177.541 175.510 0.321 0.000 1.031 4 N CA 1.526 54.688 53.050 0.187 0.000 0.852 4 N CB -0.301 38.011 38.487 -0.291 0.000 1.018 4 N HN 0.389 nan 8.380 nan 0.000 0.423 5 F N 1.611 121.637 119.950 0.127 0.000 2.126 5 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 5 F C 2.379 178.228 175.800 0.081 0.000 1.096 5 F CA 1.459 59.522 58.000 0.105 0.000 1.255 5 F CB -0.833 38.253 39.000 0.144 0.000 0.997 5 F HN 0.143 nan 8.300 nan 0.000 0.479 6 H N -0.227 118.862 119.070 0.032 0.000 2.353 6 H HA -0.128 4.428 4.556 0.000 0.000 0.300 6 H C 2.631 177.943 175.328 -0.028 0.000 1.090 6 H CA 2.208 58.211 56.048 -0.075 0.000 1.327 6 H CB -0.226 29.538 29.762 0.003 0.000 1.383 6 H HN 0.211 nan 8.280 nan 0.000 0.508 7 R N 0.045 120.673 120.500 0.213 0.000 2.092 7 R HA -0.118 4.222 4.340 0.000 0.000 0.231 7 R C 2.079 178.468 176.300 0.150 0.000 1.119 7 R CA 1.900 58.136 56.100 0.227 0.000 0.970 7 R CB -0.039 30.477 30.300 0.360 0.000 0.864 7 R HN 0.488 nan 8.270 nan 0.000 0.440 8 M N -0.591 119.049 119.600 0.067 0.000 2.349 8 M HA -0.005 4.475 4.480 0.000 0.000 0.266 8 M C 1.975 178.200 176.300 -0.125 0.000 1.076 8 M CA 1.291 56.551 55.300 -0.067 0.000 1.126 8 M CB -0.175 32.265 32.600 -0.267 0.000 1.392 8 M HN 0.067 nan 8.290 nan 0.000 0.440 9 I N 0.596 121.025 120.570 -0.235 0.000 2.439 9 I HA -0.181 3.989 4.170 0.000 0.000 0.251 9 I C 2.713 178.716 176.117 -0.190 0.000 1.139 9 I CA 1.120 62.252 61.300 -0.280 0.000 1.438 9 I CB -0.368 37.353 38.000 -0.465 0.000 1.085 9 I HN 0.325 nan 8.210 nan 0.000 0.427 10 K N 0.974 121.262 120.400 -0.186 0.000 2.103 10 K HA -0.077 4.243 4.320 0.000 0.000 0.204 10 K C 2.202 178.773 176.600 -0.049 0.000 1.052 10 K CA 0.919 57.134 56.287 -0.120 0.000 0.945 10 K CB 0.080 32.521 32.500 -0.099 0.000 0.722 10 K HN 0.285 nan 8.250 nan 0.000 0.443 11 L N 0.701 121.913 121.223 -0.019 0.000 1.989 11 L HA -0.203 4.137 4.340 0.000 0.000 0.211 11 L C 2.597 179.464 176.870 -0.006 0.000 1.071 11 L CA 2.166 57.015 54.840 0.015 0.000 0.749 11 L CB -0.642 41.453 42.059 0.060 0.000 0.890 11 L HN 0.415 nan 8.230 nan 0.000 0.431 12 T N -5.547 108.989 114.554 -0.030 0.000 3.014 12 T HA -0.073 4.277 4.350 0.000 0.000 0.263 12 T C 1.425 176.110 174.700 -0.025 0.000 1.078 12 T CA 1.121 63.203 62.100 -0.030 0.000 1.135 12 T CB -0.142 68.695 68.868 -0.051 0.000 0.895 12 T HN 0.448 nan 8.240 nan 0.000 0.480 13 T N -3.735 110.798 114.554 -0.034 0.000 2.986 13 T HA 0.506 4.856 4.350 0.000 0.000 0.264 13 T C 1.892 176.566 174.700 -0.043 0.000 0.964 13 T CA 0.686 62.772 62.100 -0.022 0.000 0.895 13 T CB -0.059 68.814 68.868 0.009 0.000 1.163 13 T HN 0.859 nan 8.240 nan 0.000 0.517 14 G N 1.912 110.684 108.800 -0.047 0.000 2.189 14 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 14 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 14 G C 0.004 174.864 174.900 -0.068 0.000 0.975 14 G CA 0.563 45.633 45.100 -0.049 0.000 0.644 14 G HN 0.689 nan 8.290 nan 0.000 0.537 15 K N 0.409 120.762 120.400 -0.079 0.000 2.098 15 K HA 0.382 4.702 4.320 0.000 0.000 0.261 15 K C -0.074 176.468 176.600 -0.096 0.000 0.987 15 K CA -0.685 55.543 56.287 -0.099 0.000 0.916 15 K CB 1.089 33.515 32.500 -0.124 0.000 1.039 15 K HN 0.090 nan 8.250 nan 0.000 0.455 16 E N 2.391 122.547 120.200 -0.073 0.000 1.941 16 E HA 0.065 4.415 4.350 0.000 0.000 0.275 16 E C 0.438 177.027 176.600 -0.018 0.000 1.113 16 E CA -0.103 56.273 56.400 -0.040 0.000 0.878 16 E CB 0.902 30.644 29.700 0.071 0.000 1.070 16 E HN 0.731 nan 8.360 nan 0.000 0.399 17 A N 5.142 127.876 122.820 -0.144 0.000 1.927 17 A HA -0.283 4.037 4.320 0.000 0.000 0.220 17 A C 2.155 179.793 177.584 0.091 0.000 1.185 17 A CA 2.189 54.216 52.037 -0.016 0.000 0.639 17 A CB -0.565 18.293 19.000 -0.237 0.000 0.820 17 A HN 0.719 nan 8.150 nan 0.000 0.451 18 A N -0.524 122.406 122.820 0.183 0.000 1.884 18 A HA -0.153 4.167 4.320 0.000 0.000 0.219 18 A C 2.180 179.847 177.584 0.138 0.000 1.197 18 A CA 1.844 53.971 52.037 0.149 0.000 0.637 18 A CB -0.588 18.522 19.000 0.184 0.000 0.827 18 A HN 0.506 nan 8.150 nan 0.000 0.450 19 L N -1.354 119.990 121.223 0.202 0.000 2.307 19 L HA -0.003 4.337 4.340 0.000 0.000 0.211 19 L C 2.639 179.564 176.870 0.091 0.000 1.099 19 L CA 0.956 55.975 54.840 0.300 0.000 0.816 19 L CB -0.235 41.998 42.059 0.290 0.000 0.952 19 L HN 0.341 nan 8.230 nan 0.000 0.455 20 S N -1.004 114.681 115.700 -0.025 0.000 2.395 20 S HA -0.059 4.411 4.470 0.000 0.000 0.225 20 S C 1.270 175.619 174.600 -0.419 0.000 1.027 20 S CA 1.096 59.140 58.200 -0.260 0.000 0.965 20 S CB 0.051 63.012 63.200 -0.398 0.000 0.812 20 S HN 0.394 nan 8.310 nan 0.000 0.482 21 Y N -0.446 119.803 120.300 -0.086 0.000 2.499 21 Y HA 0.339 4.889 4.550 0.000 0.000 0.253 21 Y C 2.129 177.985 175.900 -0.072 0.000 1.105 21 Y CA -0.333 57.683 58.100 -0.139 0.000 1.240 21 Y CB -0.324 37.868 38.460 -0.446 0.000 1.289 21 Y HN 0.245 nan 8.280 nan 0.000 0.534 22 G N 0.098 108.876 108.800 -0.037 0.000 2.501 22 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 22 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 22 G C 0.662 175.133 174.900 -0.715 0.000 1.114 22 G CA 1.321 46.170 45.100 -0.419 0.000 0.757 22 G HN 0.425 nan 8.290 nan 0.000 0.559 23 F N -3.070 116.970 119.950 0.150 0.000 3.022 23 F HA 0.329 4.856 4.527 0.000 0.000 0.351 23 F C 0.129 176.004 175.800 0.125 0.000 1.170 23 F CA -1.939 56.151 58.000 0.149 0.000 1.066 23 F CB -0.357 38.754 39.000 0.185 0.000 1.297 23 F HN -0.038 nan 8.300 nan 0.000 0.519 24 Y N 2.819 123.194 120.300 0.126 0.000 2.717 24 Y HA 0.372 4.922 4.550 0.000 0.000 0.330 24 Y C 1.301 177.219 175.900 0.030 0.000 1.217 24 Y CA 1.253 59.364 58.100 0.020 0.000 1.506 24 Y CB -0.022 38.382 38.460 -0.094 0.000 1.268 24 Y HN 0.440 nan 8.280 nan 0.000 0.561 25 G N 3.403 111.986 108.800 -0.361 0.000 2.596 25 G HA2 -0.359 3.601 3.960 0.000 0.000 0.295 25 G HA3 -0.359 3.601 3.960 0.000 0.000 0.295 25 G C 0.796 175.595 174.900 -0.168 0.000 1.240 25 G CA 0.206 45.044 45.100 -0.437 0.000 0.985 25 G HN 0.874 nan 8.290 nan 0.000 0.555 26 c N -0.421 118.055 118.600 -0.206 0.000 3.065 26 c HA 0.458 5.028 4.570 0.000 0.000 0.285 26 c C 1.567 175.368 174.090 -0.482 0.000 1.257 26 c CA 0.892 57.052 56.329 -0.281 0.000 1.691 26 c CB -0.819 41.463 42.510 -0.379 0.000 2.089 26 c HN 0.631 nan 8.230 nan 0.000 0.630 27 H N -2.262 116.850 119.070 0.071 0.000 3.440 27 H HA 0.189 4.745 4.556 0.000 0.000 0.259 27 H C 0.292 175.700 175.328 0.133 0.000 1.120 27 H CA 0.078 56.179 56.048 0.089 0.000 1.191 27 H CB 0.206 30.009 29.762 0.068 0.000 1.537 27 H HN 0.291 nan 8.280 nan 0.000 0.547 28 c N 2.623 121.383 118.600 0.267 0.000 2.373 28 c HA 0.608 5.178 4.570 0.000 0.000 0.354 28 c C 1.266 175.461 174.090 0.175 0.000 1.249 28 c CA 0.339 56.829 56.329 0.269 0.000 1.784 28 c CB -0.418 42.293 42.510 0.335 0.000 2.408 28 c HN 0.815 nan 8.230 nan 0.000 0.542 29 G N 2.098 110.978 108.800 0.133 0.000 2.423 29 G HA2 0.109 4.069 3.960 0.000 0.000 0.684 29 G HA3 0.109 4.069 3.960 0.000 0.000 0.684 29 G C -0.775 174.170 174.900 0.075 0.000 1.309 29 G CA -0.404 44.717 45.100 0.033 0.000 0.950 29 G HN 1.110 nan 8.290 nan 0.000 0.587 30 V N 1.829 121.778 119.914 0.059 0.000 2.475 30 V HA 0.467 4.587 4.120 0.000 0.000 0.292 30 V C 1.413 177.563 176.094 0.093 0.000 1.003 30 V CA 2.761 65.112 62.300 0.084 0.000 1.120 30 V CB 0.143 32.020 31.823 0.090 0.000 0.937 30 V HN 2.897 nan 8.190 nan 0.000 0.476 31 G N 4.025 112.880 108.800 0.092 0.000 2.587 31 G HA2 0.434 4.394 3.960 0.000 0.000 0.212 31 G HA3 0.434 4.394 3.960 0.000 0.000 0.212 31 G C 0.070 175.033 174.900 0.106 0.000 1.327 31 G CA -0.494 44.661 45.100 0.091 0.000 0.898 31 G HN 2.428 nan 8.290 nan 0.000 0.551 32 G N -1.157 107.693 108.800 0.083 0.000 2.443 32 G HA2 0.693 4.653 3.960 0.000 0.000 0.303 32 G HA3 0.693 4.653 3.960 0.000 0.000 0.303 32 G C -1.170 173.713 174.900 -0.027 0.000 1.613 32 G CA 0.024 45.135 45.100 0.018 0.000 0.879 32 G HN 0.807 nan 8.290 nan 0.000 0.632 33 R N 0.037 120.384 120.500 -0.254 0.000 2.707 33 R HA 0.703 5.043 4.340 0.000 0.000 0.272 33 R C 0.665 176.904 176.300 -0.102 0.000 1.011 33 R CA 0.084 56.136 56.100 -0.080 0.000 0.893 33 R CB 2.093 32.369 30.300 -0.039 0.000 1.233 33 R HN 2.082 nan 8.270 nan 0.000 0.464 34 G N 1.178 110.001 108.800 0.040 0.000 2.622 34 G HA2 -0.305 3.655 3.960 0.000 0.000 0.272 34 G HA3 -0.305 3.655 3.960 0.000 0.000 0.272 34 G C -0.556 174.437 174.900 0.155 0.000 1.308 34 G CA -0.187 44.953 45.100 0.066 0.000 0.919 34 G HN 0.527 nan 8.290 nan 0.000 0.565 35 S N 2.702 118.459 115.700 0.096 0.000 2.565 35 S HA 0.511 4.981 4.470 0.000 0.000 0.276 35 S C -2.046 172.605 174.600 0.085 0.000 1.326 35 S CA -0.422 57.836 58.200 0.097 0.000 1.045 35 S CB 1.503 64.720 63.200 0.029 0.000 0.918 35 S HN 0.697 nan 8.310 nan 0.000 0.505 36 P HA 0.217 nan 4.420 nan 0.000 0.271 36 P C 0.337 177.570 177.300 -0.112 0.000 1.216 36 P CA -0.410 62.738 63.100 0.080 0.000 0.771 36 P CB 0.596 32.331 31.700 0.058 0.000 0.864 37 K N 1.959 122.179 120.400 -0.300 0.000 2.002 37 K HA -0.069 4.251 4.320 0.000 0.000 0.209 37 K C 1.003 177.394 176.600 -0.348 0.000 1.048 37 K CA 1.778 57.706 56.287 -0.598 0.000 0.930 37 K CB -0.361 31.314 32.500 -1.375 0.000 0.714 37 K HN 0.712 nan 8.250 nan 0.000 0.438 38 D N -3.579 116.704 120.400 -0.194 0.000 2.867 38 D HA 0.262 4.902 4.640 0.000 0.000 0.308 38 D C 0.619 176.946 176.300 0.045 0.000 1.202 38 D CA -0.038 53.954 54.000 -0.013 0.000 1.035 38 D CB 0.489 41.347 40.800 0.098 0.000 1.427 38 D HN -0.093 nan 8.370 nan 0.000 0.570 39 A N -0.241 122.622 122.820 0.072 0.000 2.015 39 A HA -0.082 4.238 4.320 0.000 0.000 0.219 39 A C 2.101 179.747 177.584 0.102 0.000 1.163 39 A CA 2.805 54.883 52.037 0.069 0.000 0.646 39 A CB -1.163 17.875 19.000 0.064 0.000 0.806 39 A HN 0.716 nan 8.150 nan 0.000 0.448 40 T N -0.209 114.423 114.554 0.130 0.000 2.857 40 T HA -0.146 4.204 4.350 0.000 0.000 0.266 40 T C 1.380 176.217 174.700 0.228 0.000 1.048 40 T CA 1.572 63.762 62.100 0.151 0.000 1.139 40 T CB -0.450 68.376 68.868 -0.070 0.000 0.874 40 T HN 0.587 nan 8.240 nan 0.000 0.455 41 D N 0.198 120.745 120.400 0.245 0.000 2.349 41 D HA 0.015 4.655 4.640 0.000 0.000 0.224 41 D C 2.003 178.406 176.300 0.172 0.000 1.029 41 D CA 0.096 54.264 54.000 0.279 0.000 0.879 41 D CB -0.435 40.545 40.800 0.301 0.000 0.906 41 D HN 0.348 nan 8.370 nan 0.000 0.528 42 R N -0.319 120.243 120.500 0.103 0.000 2.119 42 R HA 0.093 4.433 4.340 0.000 0.000 0.222 42 R C 2.179 178.481 176.300 0.004 0.000 1.088 42 R CA 0.846 56.956 56.100 0.018 0.000 0.984 42 R CB -0.388 29.918 30.300 0.009 0.000 0.884 42 R HN 0.179 nan 8.270 nan 0.000 0.447 43 c N -0.857 117.774 118.600 0.050 0.000 2.425 43 c HA -0.114 4.456 4.570 0.000 0.000 0.277 43 c C 2.575 176.641 174.090 -0.041 0.000 1.280 43 c CA 0.346 56.650 56.329 -0.042 0.000 1.744 43 c CB -0.733 41.729 42.510 -0.080 0.000 1.989 43 c HN 0.626 nan 8.230 nan 0.000 0.491 44 c N -0.107 118.558 118.600 0.108 0.000 2.475 44 c HA -0.036 4.534 4.570 0.000 0.000 0.279 44 c C 2.807 176.930 174.090 0.054 0.000 1.322 44 c CA 1.123 57.544 56.329 0.154 0.000 1.734 44 c CB -1.463 41.222 42.510 0.292 0.000 2.005 44 c HN 0.599 nan 8.230 nan 0.000 0.495 45 V N 1.415 121.301 119.914 -0.047 0.000 2.233 45 V HA -0.248 3.872 4.120 0.000 0.000 0.247 45 V C 2.208 178.234 176.094 -0.114 0.000 1.050 45 V CA 3.021 65.184 62.300 -0.228 0.000 1.010 45 V CB -1.221 30.294 31.823 -0.514 0.000 0.637 45 V HN 0.554 nan 8.190 nan 0.000 0.444 46 T N -0.538 113.967 114.554 -0.082 0.000 2.821 46 T HA -0.153 4.197 4.350 0.000 0.000 0.267 46 T C 1.802 176.468 174.700 -0.057 0.000 1.046 46 T CA 1.757 63.815 62.100 -0.070 0.000 1.139 46 T CB -0.564 68.263 68.868 -0.069 0.000 0.871 46 T HN 0.803 nan 8.240 nan 0.000 0.454 47 H N 0.758 119.719 119.070 -0.183 0.000 2.389 47 H HA -0.094 4.462 4.556 0.000 0.000 0.299 47 H C 1.663 176.814 175.328 -0.295 0.000 1.081 47 H CA 1.304 57.188 56.048 -0.273 0.000 1.345 47 H CB 0.126 29.680 29.762 -0.347 0.000 1.393 47 H HN 0.217 nan 8.280 nan 0.000 0.520 48 D N 0.040 120.293 120.400 -0.244 0.000 2.097 48 D HA -0.133 4.507 4.640 0.000 0.000 0.195 48 D C 2.508 178.740 176.300 -0.113 0.000 0.989 48 D CA 1.164 55.035 54.000 -0.216 0.000 0.827 48 D CB -0.631 40.129 40.800 -0.067 0.000 0.966 48 D HN 0.358 nan 8.370 nan 0.000 0.456 49 c N -0.013 118.536 118.600 -0.086 0.000 2.429 49 c HA -0.138 4.432 4.570 0.000 0.000 0.277 49 c C 3.022 177.089 174.090 -0.039 0.000 1.262 49 c CA 0.056 56.355 56.329 -0.051 0.000 1.733 49 c CB -1.011 41.466 42.510 -0.055 0.000 2.010 49 c HN 0.482 nan 8.230 nan 0.000 0.483 50 c N -0.294 118.272 118.600 -0.056 0.000 2.413 50 c HA -0.157 4.413 4.570 0.000 0.000 0.276 50 c C 2.604 176.718 174.090 0.039 0.000 1.248 50 c CA 1.086 57.400 56.329 -0.024 0.000 1.742 50 c CB -1.434 41.057 42.510 -0.030 0.000 2.017 50 c HN 0.662 nan 8.230 nan 0.000 0.481 51 Y N 0.896 121.045 120.300 -0.252 0.000 2.263 51 Y HA -0.027 4.523 4.550 0.000 0.000 0.292 51 Y C 2.538 178.360 175.900 -0.131 0.000 1.130 51 Y CA 1.445 59.407 58.100 -0.230 0.000 1.179 51 Y CB -0.667 37.612 38.460 -0.301 0.000 0.998 51 Y HN 0.362 nan 8.280 nan 0.000 0.532 52 K N 0.324 120.758 120.400 0.056 0.000 2.097 52 K HA -0.188 4.132 4.320 0.000 0.000 0.205 52 K C 2.343 178.940 176.600 -0.005 0.000 1.050 52 K CA 0.878 57.177 56.287 0.021 0.000 0.938 52 K CB -0.051 32.457 32.500 0.012 0.000 0.718 52 K HN 0.166 nan 8.250 nan 0.000 0.442 53 R N 0.479 120.971 120.500 -0.013 0.000 2.083 53 R HA -0.147 4.193 4.340 0.000 0.000 0.237 53 R C 2.286 178.562 176.300 -0.039 0.000 1.137 53 R CA 1.230 57.315 56.100 -0.026 0.000 0.951 53 R CB -0.284 29.998 30.300 -0.029 0.000 0.851 53 R HN 0.126 nan 8.270 nan 0.000 0.434 54 L N 1.114 122.300 121.223 -0.061 0.000 2.056 54 L HA -0.116 4.224 4.340 0.000 0.000 0.207 54 L C 2.227 179.051 176.870 -0.077 0.000 1.078 54 L CA 1.641 56.426 54.840 -0.092 0.000 0.749 54 L CB -0.847 41.111 42.059 -0.169 0.000 0.901 54 L HN 0.192 nan 8.230 nan 0.000 0.433 55 E N -0.678 119.481 120.200 -0.068 0.000 2.049 55 E HA -0.252 4.098 4.350 0.000 0.000 0.198 55 E C 2.201 178.786 176.600 -0.024 0.000 1.007 55 E CA 1.452 57.828 56.400 -0.040 0.000 0.809 55 E CB 0.051 29.743 29.700 -0.014 0.000 0.749 55 E HN 0.218 nan 8.360 nan 0.000 0.450 56 K N 0.057 120.445 120.400 -0.020 0.000 2.147 56 K HA -0.166 4.154 4.320 0.000 0.000 0.205 56 K C 2.233 178.822 176.600 -0.018 0.000 1.049 56 K CA 0.907 57.186 56.287 -0.014 0.000 0.936 56 K CB -0.150 32.343 32.500 -0.012 0.000 0.722 56 K HN 0.060 nan 8.250 nan 0.000 0.446 57 R N -0.459 120.026 120.500 -0.025 0.000 2.148 57 R HA -0.103 4.237 4.340 0.000 0.000 0.223 57 R C 0.916 177.202 176.300 -0.023 0.000 1.088 57 R CA 1.272 57.357 56.100 -0.026 0.000 0.985 57 R CB 0.156 30.435 30.300 -0.034 0.000 0.880 57 R HN 0.375 nan 8.270 nan 0.000 0.451 58 G N -0.961 107.824 108.800 -0.025 0.000 2.154 58 G HA2 -0.205 3.755 3.960 0.000 0.000 0.186 58 G HA3 -0.205 3.755 3.960 0.000 0.000 0.186 58 G C -0.102 174.784 174.900 -0.023 0.000 1.000 58 G CA -0.148 44.940 45.100 -0.019 0.000 0.664 58 G HN 0.305 nan 8.290 nan 0.000 0.513 59 c N 1.101 119.679 118.600 -0.037 0.000 2.405 59 c HA 0.757 5.327 4.570 0.000 0.000 0.365 59 c C 1.543 175.600 174.090 -0.055 0.000 1.233 59 c CA 0.154 56.456 56.329 -0.045 0.000 2.230 59 c CB 0.684 43.153 42.510 -0.069 0.000 2.443 59 c HN 0.805 nan 8.230 nan 0.000 0.556 60 G N 1.417 110.195 108.800 -0.037 0.000 2.606 60 G HA2 0.476 4.436 3.960 0.000 0.000 0.252 60 G HA3 0.476 4.436 3.960 0.000 0.000 0.252 60 G C 0.629 175.462 174.900 -0.111 0.000 1.206 60 G CA 0.566 45.652 45.100 -0.024 0.000 0.861 60 G HN 0.874 nan 8.290 nan 0.000 0.561 61 T N -1.549 112.915 114.554 -0.150 0.000 3.425 61 T HA 0.157 4.507 4.350 0.000 0.000 0.225 61 T C 1.857 176.390 174.700 -0.279 0.000 0.992 61 T CA -0.004 61.844 62.100 -0.421 0.000 1.174 61 T CB -0.005 68.385 68.868 -0.796 0.000 1.240 61 T HN 0.322 nan 8.240 nan 0.000 0.350 62 K N 0.611 120.910 120.400 -0.167 0.000 2.211 62 K HA 0.180 4.500 4.320 0.000 0.000 0.203 62 K C 0.748 177.059 176.600 -0.482 0.000 1.050 62 K CA 1.315 57.455 56.287 -0.245 0.000 0.945 62 K CB -0.173 32.145 32.500 -0.302 0.000 0.732 62 K HN 0.373 nan 8.250 nan 0.000 0.451 63 F N -0.046 119.914 119.950 0.018 0.000 2.688 63 F HA 0.212 4.739 4.527 0.000 0.000 0.310 63 F C 0.284 176.089 175.800 0.007 0.000 1.098 63 F CA -0.453 57.558 58.000 0.019 0.000 1.228 63 F CB 0.592 39.602 39.000 0.017 0.000 1.042 63 F HN -0.135 nan 8.300 nan 0.000 0.557 64 L N 1.145 122.437 121.223 0.115 0.000 2.278 64 L HA 0.354 4.694 4.340 0.000 0.000 0.287 64 L C 0.329 177.249 176.870 0.084 0.000 1.072 64 L CA 0.066 54.959 54.840 0.089 0.000 0.819 64 L CB 0.967 43.057 42.059 0.052 0.000 1.176 64 L HN -0.005 nan 8.230 nan 0.000 0.435 65 S N 3.861 119.596 115.700 0.058 0.000 2.601 65 S HA 0.526 4.996 4.470 0.000 0.000 0.271 65 S C -0.913 173.734 174.600 0.078 0.000 1.305 65 S CA -0.247 57.943 58.200 -0.017 0.000 1.022 65 S CB 0.644 63.837 63.200 -0.010 0.000 0.940 65 S HN 0.499 nan 8.310 nan 0.000 0.525 66 Y N 0.004 120.354 120.300 0.083 0.000 2.638 66 Y HA 0.676 5.226 4.550 0.000 0.000 0.335 66 Y C -1.174 174.809 175.900 0.137 0.000 1.155 66 Y CA -1.456 56.699 58.100 0.090 0.000 1.046 66 Y CB 0.637 39.145 38.460 0.080 0.000 1.303 66 Y HN 0.386 nan 8.280 nan 0.000 0.460 67 K N 2.130 122.762 120.400 0.387 0.000 2.138 67 K HA 0.701 5.022 4.320 0.000 0.000 0.263 67 K C -1.619 175.241 176.600 0.435 0.000 0.965 67 K CA -0.655 55.792 56.287 0.267 0.000 0.868 67 K CB 2.040 34.618 32.500 0.130 0.000 1.083 67 K HN 0.721 nan 8.250 nan 0.000 0.443 68 F N -2.045 118.013 119.950 0.180 0.000 2.665 68 F HA 0.520 5.047 4.527 0.000 0.000 0.308 68 F C -1.266 174.590 175.800 0.093 0.000 1.112 68 F CA -0.757 57.333 58.000 0.150 0.000 0.972 68 F CB 1.620 40.753 39.000 0.221 0.000 1.295 68 F HN 0.337 nan 8.300 nan 0.000 0.440 69 S N 1.308 117.094 115.700 0.143 0.000 2.607 69 S HA 0.721 5.191 4.470 0.000 0.000 0.303 69 S C -1.288 173.418 174.600 0.177 0.000 1.086 69 S CA -0.808 57.406 58.200 0.024 0.000 0.995 69 S CB 1.606 64.832 63.200 0.044 0.000 1.084 69 S HN 0.954 nan 8.310 nan 0.000 0.507 70 N N -0.541 118.212 118.700 0.090 0.000 2.235 70 N HA 0.536 5.276 4.740 0.000 0.000 0.293 70 N C -1.525 174.023 175.510 0.064 0.000 1.083 70 N CA -0.629 52.498 53.050 0.128 0.000 0.801 70 N CB 2.003 40.599 38.487 0.182 0.000 1.559 70 N HN 0.263 nan 8.380 nan 0.000 0.472 71 S N 1.261 116.998 115.700 0.062 0.000 2.539 71 S HA 0.643 5.113 4.470 0.000 0.000 0.235 71 S C 0.553 175.176 174.600 0.037 0.000 1.326 71 S CA 0.374 58.598 58.200 0.039 0.000 1.183 71 S CB -0.640 62.580 63.200 0.033 0.000 1.073 71 S HN 1.233 nan 8.310 nan 0.000 0.480 72 G N 3.365 112.186 108.800 0.034 0.000 2.523 72 G HA2 -0.299 3.661 3.960 0.000 0.000 0.271 72 G HA3 -0.299 3.661 3.960 0.000 0.000 0.271 72 G C 0.828 175.752 174.900 0.041 0.000 1.146 72 G CA 0.483 45.601 45.100 0.030 0.000 0.961 72 G HN 1.551 nan 8.290 nan 0.000 0.549 73 S N 0.134 115.854 115.700 0.033 0.000 2.557 73 S HA 0.385 4.855 4.470 0.000 0.000 0.223 73 S C 0.926 175.548 174.600 0.037 0.000 0.969 73 S CA 0.599 58.820 58.200 0.035 0.000 0.927 73 S CB 0.346 63.556 63.200 0.017 0.000 0.806 73 S HN 0.710 nan 8.310 nan 0.000 0.489 74 R N 1.550 122.075 120.500 0.041 0.000 2.316 74 R HA 0.421 4.761 4.340 0.000 0.000 0.314 74 R C -1.099 175.244 176.300 0.072 0.000 1.069 74 R CA -0.191 55.932 56.100 0.039 0.000 0.959 74 R CB 0.255 30.574 30.300 0.031 0.000 0.987 74 R HN 0.389 nan 8.270 nan 0.000 0.446 75 I N 3.091 123.698 120.570 0.063 0.000 2.354 75 I HA 0.202 4.372 4.170 0.000 0.000 0.292 75 I C -0.077 176.093 176.117 0.087 0.000 0.989 75 I CA -0.242 61.122 61.300 0.107 0.000 1.188 75 I CB 2.156 40.159 38.000 0.006 0.000 1.342 75 I HN 0.417 nan 8.210 nan 0.000 0.457 76 T N 4.701 119.346 114.554 0.151 0.000 2.815 76 T HA 0.212 4.562 4.350 0.000 0.000 0.289 76 T C -0.418 174.373 174.700 0.151 0.000 1.000 76 T CA -0.385 61.780 62.100 0.107 0.000 0.958 76 T CB 0.737 69.656 68.868 0.084 0.000 0.944 76 T HN 0.491 nan 8.240 nan 0.000 0.442 77 c N 4.149 122.802 118.600 0.089 0.000 2.428 77 c HA 0.495 5.065 4.570 0.000 0.000 0.362 77 c C 1.419 175.557 174.090 0.079 0.000 1.114 77 c CA -0.802 55.581 56.329 0.090 0.000 1.473 77 c CB -2.254 40.246 42.510 -0.017 0.000 2.003 77 c HN 0.949 nan 8.230 nan 0.000 0.526 78 A N 5.314 128.203 122.820 0.115 0.000 2.807 78 A HA 0.440 4.760 4.320 0.000 0.000 0.307 78 A C 0.378 178.011 177.584 0.081 0.000 1.532 78 A CA 0.121 52.205 52.037 0.079 0.000 1.215 78 A CB -0.083 18.960 19.000 0.073 0.000 1.127 78 A HN 0.812 nan 8.150 nan 0.000 0.543 79 K N 1.054 121.489 120.400 0.058 0.000 2.208 79 K HA 0.537 4.857 4.320 0.000 0.000 0.241 79 K C -0.038 176.585 176.600 0.038 0.000 1.087 79 K CA -0.600 55.722 56.287 0.059 0.000 0.883 79 K CB 1.188 33.717 32.500 0.048 0.000 1.360 79 K HN 0.710 nan 8.250 nan 0.000 0.496 80 Q N 0.368 120.192 119.800 0.039 0.000 3.082 80 Q HA 0.084 4.424 4.340 0.000 0.000 0.210 80 Q C -0.703 175.307 176.000 0.017 0.000 1.170 80 Q CA -0.337 55.482 55.803 0.027 0.000 0.320 80 Q CB 0.037 28.795 28.738 0.033 0.000 5.815 80 Q HN 0.695 nan 8.270 nan 0.000 0.311 81 D N 0.347 120.757 120.400 0.017 0.000 2.474 81 D HA -0.086 4.554 4.640 0.000 0.000 0.232 81 D C 0.103 176.402 176.300 -0.003 0.000 1.177 81 D CA 0.467 54.471 54.000 0.007 0.000 0.876 81 D CB 1.001 41.807 40.800 0.010 0.000 1.208 81 D HN 0.263 nan 8.370 nan 0.000 0.464 82 S N 1.499 117.192 115.700 -0.012 0.000 2.365 82 S HA -0.223 4.247 4.470 0.000 0.000 0.225 82 S C 2.092 176.671 174.600 -0.035 0.000 1.039 82 S CA 1.477 59.662 58.200 -0.024 0.000 1.033 82 S CB -0.666 62.521 63.200 -0.023 0.000 0.887 82 S HN 0.745 nan 8.310 nan 0.000 0.447 83 c N 2.034 120.617 118.600 -0.027 0.000 2.284 83 c HA -0.222 4.348 4.570 0.000 0.000 0.269 83 c C 2.664 176.727 174.090 -0.044 0.000 1.133 83 c CA 1.141 57.451 56.329 -0.032 0.000 1.794 83 c CB -1.522 40.970 42.510 -0.031 0.000 1.976 83 c HN 0.566 nan 8.230 nan 0.000 0.424 84 R N 1.485 121.977 120.500 -0.013 0.000 2.093 84 R HA -0.066 4.274 4.340 0.000 0.000 0.224 84 R C 2.516 178.769 176.300 -0.079 0.000 1.101 84 R CA 1.613 57.720 56.100 0.012 0.000 0.979 84 R CB -0.446 29.908 30.300 0.091 0.000 0.877 84 R HN 0.808 nan 8.270 nan 0.000 0.441 85 S N 0.439 116.097 115.700 -0.069 0.000 2.436 85 S HA -0.060 4.410 4.470 0.000 0.000 0.228 85 S C 1.902 176.413 174.600 -0.148 0.000 1.014 85 S CA 0.408 58.546 58.200 -0.103 0.000 0.950 85 S CB 0.071 63.240 63.200 -0.050 0.000 0.784 85 S HN 0.181 nan 8.310 nan 0.000 0.504 86 Q N 0.864 120.588 119.800 -0.127 0.000 2.083 86 Q HA 0.111 4.451 4.340 0.000 0.000 0.198 86 Q C 2.221 178.117 176.000 -0.174 0.000 0.969 86 Q CA 0.943 56.670 55.803 -0.125 0.000 0.838 86 Q CB -0.479 28.201 28.738 -0.097 0.000 0.900 86 Q HN 0.533 nan 8.270 nan 0.000 0.436 87 L N 0.065 121.158 121.223 -0.216 0.000 2.017 87 L HA -0.210 4.130 4.340 0.000 0.000 0.208 87 L C 2.624 179.221 176.870 -0.455 0.000 1.073 87 L CA 1.274 55.950 54.840 -0.275 0.000 0.745 87 L CB -0.475 41.459 42.059 -0.208 0.000 0.894 87 L HN 0.366 nan 8.230 nan 0.000 0.432 88 c N 0.357 118.505 118.600 -0.754 0.000 2.413 88 c HA -0.171 4.399 4.570 0.000 0.000 0.276 88 c C 2.705 176.508 174.090 -0.479 0.000 1.248 88 c CA 1.006 56.696 56.329 -1.066 0.000 1.742 88 c CB -0.719 41.322 42.510 -0.783 0.000 2.017 88 c HN 0.518 nan 8.230 nan 0.000 0.481 89 E N -0.295 119.724 120.200 -0.301 0.000 2.106 89 E HA -0.145 4.205 4.350 0.000 0.000 0.192 89 E C 2.302 178.814 176.600 -0.145 0.000 0.984 89 E CA 1.397 57.688 56.400 -0.182 0.000 0.806 89 E CB -0.714 28.907 29.700 -0.131 0.000 0.750 89 E HN 0.756 nan 8.360 nan 0.000 0.458 90 c N 1.363 119.888 118.600 -0.125 0.000 2.413 90 c HA -0.151 4.419 4.570 0.000 0.000 0.276 90 c C 2.280 176.364 174.090 -0.010 0.000 1.248 90 c CA 0.798 57.113 56.329 -0.022 0.000 1.742 90 c CB -0.722 41.825 42.510 0.062 0.000 2.017 90 c HN 0.399 nan 8.230 nan 0.000 0.481 91 D N 0.293 120.627 120.400 -0.110 0.000 2.103 91 D HA -0.108 4.532 4.640 0.000 0.000 0.199 91 D C 2.179 178.421 176.300 -0.096 0.000 0.978 91 D CA 1.021 54.888 54.000 -0.222 0.000 0.829 91 D CB -0.554 40.179 40.800 -0.111 0.000 0.981 91 D HN 0.533 nan 8.370 nan 0.000 0.464 92 K N 0.941 121.254 120.400 -0.145 0.000 2.103 92 K HA -0.144 4.176 4.320 0.000 0.000 0.207 92 K C 1.951 178.462 176.600 -0.149 0.000 1.048 92 K CA 1.428 57.624 56.287 -0.152 0.000 0.930 92 K CB -0.063 32.339 32.500 -0.163 0.000 0.716 92 K HN 0.025 nan 8.250 nan 0.000 0.444 93 A N 1.136 123.866 122.820 -0.149 0.000 1.877 93 A HA -0.100 4.220 4.320 0.000 0.000 0.216 93 A C 2.380 179.821 177.584 -0.239 0.000 1.186 93 A CA 1.953 53.898 52.037 -0.155 0.000 0.620 93 A CB -0.854 18.074 19.000 -0.121 0.000 0.822 93 A HN 0.526 nan 8.150 nan 0.000 0.443 94 A N -0.331 122.293 122.820 -0.327 0.000 1.898 94 A HA 0.238 4.558 4.320 0.000 0.000 0.216 94 A C 2.504 179.607 177.584 -0.803 0.000 1.181 94 A CA 1.898 53.554 52.037 -0.636 0.000 0.620 94 A CB -1.004 17.508 19.000 -0.813 0.000 0.819 94 A HN 1.043 nan 8.150 nan 0.000 0.442 95 A N -0.023 122.540 122.820 -0.427 0.000 1.883 95 A HA -0.146 4.174 4.320 0.000 0.000 0.217 95 A C 2.437 179.889 177.584 -0.220 0.000 1.186 95 A CA 2.674 54.526 52.037 -0.308 0.000 0.624 95 A CB -1.421 17.476 19.000 -0.171 0.000 0.822 95 A HN 0.733 nan 8.150 nan 0.000 0.444 96 T N -3.465 110.974 114.554 -0.192 0.000 2.904 96 T HA -0.163 4.187 4.350 0.000 0.000 0.267 96 T C 1.932 176.563 174.700 -0.115 0.000 1.059 96 T CA 1.223 63.251 62.100 -0.120 0.000 1.137 96 T CB -1.184 67.624 68.868 -0.100 0.000 0.879 96 T HN 0.460 nan 8.240 nan 0.000 0.467 97 c N 0.530 119.011 118.600 -0.198 0.000 2.429 97 c HA 0.054 4.624 4.570 0.000 0.000 0.277 97 c C 2.311 176.380 174.090 -0.036 0.000 1.262 97 c CA 0.170 56.403 56.329 -0.160 0.000 1.733 97 c CB -1.950 40.400 42.510 -0.266 0.000 2.010 97 c HN 0.511 nan 8.230 nan 0.000 0.483 98 F N 1.627 121.475 119.950 -0.170 0.000 2.234 98 F HA 0.060 4.587 4.527 0.000 0.000 0.299 98 F C 2.538 178.283 175.800 -0.092 0.000 1.087 98 F CA 1.106 58.984 58.000 -0.203 0.000 1.340 98 F CB -1.376 37.333 39.000 -0.484 0.000 1.031 98 F HN 0.310 nan 8.300 nan 0.000 0.500 99 A N -0.349 122.530 122.820 0.098 0.000 1.898 99 A HA -0.118 4.202 4.320 0.000 0.000 0.214 99 A C 2.296 179.906 177.584 0.043 0.000 1.183 99 A CA 1.032 53.099 52.037 0.050 0.000 0.622 99 A CB -0.554 18.450 19.000 0.007 0.000 0.824 99 A HN 0.180 nan 8.150 nan 0.000 0.444 100 R N 0.612 121.129 120.500 0.029 0.000 2.113 100 R HA -0.137 4.203 4.340 0.000 0.000 0.244 100 R C 0.095 176.422 176.300 0.045 0.000 1.142 100 R CA 1.922 58.036 56.100 0.023 0.000 0.953 100 R CB -0.182 30.123 30.300 0.009 0.000 0.860 100 R HN 0.583 nan 8.270 nan 0.000 0.438 101 N N -0.263 118.482 118.700 0.075 0.000 2.389 101 N HA 0.039 4.779 4.740 0.000 0.000 0.260 101 N C 0.125 175.708 175.510 0.122 0.000 1.191 101 N CA 0.011 53.116 53.050 0.091 0.000 0.885 101 N CB 0.779 39.328 38.487 0.103 0.000 1.162 101 N HN 0.152 nan 8.380 nan 0.000 0.512 102 K N 0.630 121.095 120.400 0.109 0.000 2.362 102 K HA -0.068 4.252 4.320 0.000 0.000 0.200 102 K C 1.103 177.772 176.600 0.116 0.000 1.046 102 K CA 1.180 57.538 56.287 0.119 0.000 0.952 102 K CB 0.130 32.663 32.500 0.055 0.000 0.753 102 K HN 0.238 nan 8.250 nan 0.000 0.466 103 T N -1.225 113.383 114.554 0.090 0.000 2.684 103 T HA -0.140 4.210 4.350 0.000 0.000 0.267 103 T C 1.786 176.548 174.700 0.104 0.000 1.036 103 T CA 1.968 64.115 62.100 0.077 0.000 1.148 103 T CB -0.721 68.182 68.868 0.058 0.000 0.863 103 T HN 0.164 nan 8.240 nan 0.000 0.436 104 T N 0.071 114.696 114.554 0.119 0.000 3.023 104 T HA 0.064 4.414 4.350 0.000 0.000 0.266 104 T C 0.627 175.431 174.700 0.173 0.000 1.093 104 T CA -0.118 62.059 62.100 0.129 0.000 1.129 104 T CB -0.676 68.264 68.868 0.120 0.000 0.899 104 T HN 0.463 nan 8.240 nan 0.000 0.491 105 Y N 3.483 123.823 120.300 0.065 0.000 2.987 105 Y HA 0.034 4.584 4.550 0.000 0.000 0.339 105 Y C 0.420 176.388 175.900 0.113 0.000 1.272 105 Y CA 0.087 58.226 58.100 0.064 0.000 1.562 105 Y CB 0.162 38.591 38.460 -0.051 0.000 1.253 105 Y HN 0.059 nan 8.280 nan 0.000 0.604 106 N N 4.494 123.145 118.700 -0.081 0.000 2.519 106 N HA 0.133 4.873 4.740 0.000 0.000 0.291 106 N C -0.120 175.278 175.510 -0.186 0.000 1.107 106 N CA -0.639 52.377 53.050 -0.056 0.000 0.904 106 N CB 1.462 39.853 38.487 -0.161 0.000 1.500 106 N HN 0.582 nan 8.380 nan 0.000 0.510 107 K N 1.554 121.951 120.400 -0.004 0.000 2.228 107 K HA -0.138 4.182 4.320 0.000 0.000 0.205 107 K C 1.569 178.099 176.600 -0.118 0.000 1.045 107 K CA 1.099 57.397 56.287 0.017 0.000 0.931 107 K CB 0.183 32.722 32.500 0.065 0.000 0.727 107 K HN 0.505 nan 8.250 nan 0.000 0.458 108 K N -0.253 119.992 120.400 -0.260 0.000 2.113 108 K HA -0.193 4.127 4.320 0.000 0.000 0.208 108 K C 1.121 177.587 176.600 -0.223 0.000 1.047 108 K CA 1.554 57.649 56.287 -0.320 0.000 0.928 108 K CB -0.007 32.148 32.500 -0.575 0.000 0.716 108 K HN 0.210 nan 8.250 nan 0.000 0.446 109 Y N 0.624 120.764 120.300 -0.267 0.000 2.510 109 Y HA 0.081 4.631 4.550 0.000 0.000 0.273 109 Y C 2.287 177.827 175.900 -0.601 0.000 1.119 109 Y CA -0.041 57.764 58.100 -0.492 0.000 1.286 109 Y CB -0.482 37.310 38.460 -1.114 0.000 1.061 109 Y HN 0.157 nan 8.280 nan 0.000 0.542 110 Q N -0.225 119.369 119.800 -0.344 0.000 2.082 110 Q HA -0.261 4.079 4.340 0.000 0.000 0.211 110 Q C 0.370 176.196 176.000 -0.290 0.000 1.002 110 Q CA 2.285 57.931 55.803 -0.262 0.000 0.868 110 Q CB -0.205 28.370 28.738 -0.272 0.000 0.931 110 Q HN 0.553 nan 8.270 nan 0.000 0.414 111 Y N -1.849 118.489 120.300 0.064 0.000 2.696 111 Y HA 0.173 4.723 4.550 0.000 0.000 0.260 111 Y C -0.804 175.116 175.900 0.032 0.000 1.165 111 Y CA -0.865 57.251 58.100 0.026 0.000 1.189 111 Y CB -0.015 38.385 38.460 -0.099 0.000 1.180 111 Y HN 0.105 nan 8.280 nan 0.000 0.538 112 Y N 1.398 121.726 120.300 0.047 0.000 2.865 112 Y HA -0.051 4.499 4.550 0.000 0.000 0.338 112 Y C 0.986 176.923 175.900 0.062 0.000 1.269 112 Y CA 0.385 58.501 58.100 0.026 0.000 1.585 112 Y CB 0.388 38.830 38.460 -0.030 0.000 1.224 112 Y HN 0.003 nan 8.280 nan 0.000 0.554 113 S N 4.746 120.372 115.700 -0.123 0.000 2.531 113 S HA 0.020 4.490 4.470 0.000 0.000 0.279 113 S C 1.063 175.745 174.600 0.136 0.000 1.305 113 S CA -0.670 57.542 58.200 0.020 0.000 1.058 113 S CB 0.332 63.523 63.200 -0.015 0.000 0.899 113 S HN 0.803 nan 8.310 nan 0.000 0.493 114 N N 2.810 121.606 118.700 0.160 0.000 2.381 114 N HA -0.023 4.718 4.740 0.000 0.000 0.182 114 N C 0.324 175.904 175.510 0.116 0.000 1.025 114 N CA 0.788 53.929 53.050 0.152 0.000 0.888 114 N CB 0.000 38.543 38.487 0.093 0.000 0.965 114 N HN 0.468 nan 8.380 nan 0.000 0.438 115 K N -0.101 120.340 120.400 0.068 0.000 2.449 115 K HA 0.059 4.379 4.320 0.000 0.000 0.237 115 K C -0.346 176.221 176.600 -0.054 0.000 1.265 115 K CA 0.359 56.642 56.287 -0.007 0.000 1.193 115 K CB -0.353 32.118 32.500 -0.049 0.000 1.515 115 K HN 0.343 nan 8.250 nan 0.000 0.259 116 H N -2.132 116.964 119.070 0.043 0.000 1.985 116 H HA 0.051 4.607 4.556 0.000 0.000 0.132 116 H C -0.686 174.754 175.328 0.187 0.000 1.020 116 H CA -0.482 55.610 56.048 0.074 0.000 0.531 116 H CB 0.186 29.912 29.762 -0.059 0.000 0.521 116 H HN 0.335 nan 8.280 nan 0.000 0.326 117 c N 4.220 122.991 118.600 0.284 0.000 2.566 117 c HA 0.491 5.061 4.570 0.000 0.000 0.393 117 c C 0.778 174.923 174.090 0.091 0.000 1.309 117 c CA -0.319 56.102 56.329 0.154 0.000 1.801 117 c CB -0.496 42.046 42.510 0.053 0.000 2.493 117 c HN 0.387 nan 8.230 nan 0.000 0.575 118 R N 2.859 123.403 120.500 0.075 0.000 2.960 118 R HA 0.824 5.164 4.340 0.000 0.000 0.249 118 R C 0.215 176.540 176.300 0.042 0.000 1.192 118 R CA 0.591 56.725 56.100 0.056 0.000 1.035 118 R CB 0.581 30.919 30.300 0.062 0.000 1.234 118 R HN 1.365 nan 8.270 nan 0.000 0.493 119 G N 0.316 109.138 108.800 0.037 0.000 2.728 119 G HA2 -0.199 3.761 3.960 0.000 0.000 0.294 119 G HA3 -0.199 3.761 3.960 0.000 0.000 0.294 119 G C -1.223 173.700 174.900 0.038 0.000 1.342 119 G CA -0.192 44.928 45.100 0.033 0.000 0.866 119 G HN 0.917 nan 8.290 nan 0.000 0.534 120 S N -0.497 115.225 115.700 0.036 0.000 2.537 120 S HA 0.587 5.057 4.470 0.000 0.000 0.275 120 S C 0.412 175.046 174.600 0.057 0.000 1.272 120 S CA 0.086 58.309 58.200 0.039 0.000 1.050 120 S CB 1.597 64.812 63.200 0.026 0.000 0.961 120 S HN 1.032 nan 8.310 nan 0.000 0.496 121 T N 5.320 119.915 114.554 0.069 0.000 2.784 121 T HA 0.220 4.570 4.350 0.000 0.000 0.291 121 T C -2.129 172.603 174.700 0.053 0.000 0.942 121 T CA -0.685 61.479 62.100 0.106 0.000 1.161 121 T CB -0.430 68.503 68.868 0.108 0.000 0.885 121 T HN 0.454 nan 8.240 nan 0.000 0.534 122 P HA 0.153 nan 4.420 nan 0.000 0.265 122 P C 0.007 177.289 177.300 -0.030 0.000 1.193 122 P CA -0.197 62.884 63.100 -0.031 0.000 0.765 122 P CB 0.565 32.211 31.700 -0.089 0.000 0.823 123 R N 1.997 122.485 120.500 -0.021 0.000 2.308 123 R HA 0.262 4.602 4.340 0.000 0.000 0.305 123 R C 0.315 176.598 176.300 -0.027 0.000 1.053 123 R CA -0.472 55.618 56.100 -0.016 0.000 0.957 123 R CB 0.329 30.624 30.300 -0.008 0.000 1.022 123 R HN 0.562 nan 8.270 nan 0.000 0.461 124 c N 0.000 118.584 118.600 -0.026 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.310 56.329 -0.031 0.000 1.963 124 c CB 0.000 42.494 42.510 -0.026 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568