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 1nbu_1_H DATA FIRST_RESID 2 DATA SEQUENCE ADRIELRGLT VHGRHGVYDH ERVAGQRFVI DVTVWIDLAE AANSDDLADT DATA SEQUENCE YDYVRLASRA AEIVAGPPRK LIETVGAEIA DHVMDDQRVH AVEVAVHKPQ DATA SEQUENCE APIPQTFDDV AVVIRRSR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.738 177.584 0.257 0.000 1.274 2 A CA 0.000 52.200 52.037 0.272 0.000 0.836 2 A CB 0.000 19.118 19.000 0.196 0.000 0.831 3 D N 2.276 122.795 120.400 0.199 0.000 2.488 3 D HA 0.386 5.027 4.640 0.003 0.000 0.238 3 D C 0.684 177.036 176.300 0.087 0.000 1.138 3 D CA 0.951 55.028 54.000 0.127 0.000 0.873 3 D CB 0.395 41.264 40.800 0.116 0.000 1.183 3 D HN 0.708 nan 8.370 nan 0.000 0.458 4 R N 0.808 121.276 120.500 -0.053 0.000 2.716 4 R HA 0.621 4.963 4.340 0.003 0.000 0.271 4 R C -1.352 174.837 176.300 -0.186 0.000 1.028 4 R CA -0.874 55.079 56.100 -0.245 0.000 0.883 4 R CB 0.782 30.682 30.300 -0.666 0.000 1.250 4 R HN 0.260 nan 8.270 nan 0.000 0.465 5 I N 0.975 121.407 120.570 -0.229 0.000 2.404 5 I HA 0.340 4.511 4.170 0.003 0.000 0.293 5 I C -0.501 175.502 176.117 -0.190 0.000 0.992 5 I CA -0.647 60.571 61.300 -0.137 0.000 1.149 5 I CB 2.142 40.110 38.000 -0.053 0.000 1.315 5 I HN 0.530 nan 8.210 nan 0.000 0.446 6 E N 6.052 126.170 120.200 -0.136 0.000 2.218 6 E HA 0.429 4.781 4.350 0.003 0.000 0.263 6 E C -1.454 175.091 176.600 -0.091 0.000 0.879 6 E CA -0.847 55.470 56.400 -0.137 0.000 0.762 6 E CB 2.893 32.514 29.700 -0.133 0.000 1.166 6 E HN 0.246 nan 8.360 nan 0.000 0.415 7 L N 3.519 124.700 121.223 -0.069 0.000 2.313 7 L HA 0.487 4.829 4.340 0.003 0.000 0.283 7 L C -1.219 175.633 176.870 -0.030 0.000 1.013 7 L CA -0.412 54.401 54.840 -0.044 0.000 0.816 7 L CB 0.809 42.866 42.059 -0.003 0.000 1.236 7 L HN 0.364 nan 8.230 nan 0.000 0.419 8 R N 3.993 124.471 120.500 -0.036 0.000 2.561 8 R HA 0.620 4.962 4.340 0.003 0.000 0.297 8 R C 0.286 176.569 176.300 -0.028 0.000 0.969 8 R CA -0.239 55.846 56.100 -0.025 0.000 0.879 8 R CB 1.588 31.866 30.300 -0.037 0.000 1.178 8 R HN 0.882 nan 8.270 nan 0.000 0.445 9 G N 1.873 110.658 108.800 -0.025 0.000 2.182 9 G HA2 -0.272 3.690 3.960 0.003 0.000 0.248 9 G HA3 -0.272 3.690 3.960 0.003 0.000 0.248 9 G C -0.206 174.690 174.900 -0.007 0.000 1.042 9 G CA 0.104 45.178 45.100 -0.043 0.000 0.775 9 G HN 0.446 nan 8.290 nan 0.000 0.501 10 L N 1.860 123.097 121.223 0.022 0.000 2.500 10 L HA 0.585 4.927 4.340 0.003 0.000 0.272 10 L C 0.433 177.341 176.870 0.064 0.000 1.149 10 L CA 0.502 55.366 54.840 0.040 0.000 0.897 10 L CB 0.517 42.606 42.059 0.050 0.000 1.178 10 L HN 0.145 nan 8.230 nan 0.000 0.473 11 T N 5.090 119.680 114.554 0.059 0.000 2.770 11 T HA 0.673 5.025 4.350 0.003 0.000 0.283 11 T C -0.749 174.015 174.700 0.105 0.000 0.988 11 T CA -0.429 61.718 62.100 0.078 0.000 0.957 11 T CB 1.154 70.049 68.868 0.046 0.000 0.930 11 T HN 0.371 nan 8.240 nan 0.000 0.443 12 V N 3.639 123.648 119.914 0.159 0.000 2.711 12 V HA 0.282 4.404 4.120 0.003 0.000 0.304 12 V C -0.305 175.949 176.094 0.266 0.000 1.097 12 V CA -1.087 61.320 62.300 0.179 0.000 0.906 12 V CB 1.815 33.727 31.823 0.149 0.000 1.015 12 V HN 0.894 nan 8.190 nan 0.000 0.427 13 H N 2.769 121.928 119.070 0.149 0.000 2.764 13 H HA 0.631 5.189 4.556 0.002 0.000 0.341 13 H C 0.047 175.486 175.328 0.184 0.000 1.072 13 H CA 0.976 57.128 56.048 0.175 0.000 1.444 13 H CB 1.648 31.466 29.762 0.093 0.000 1.458 13 H HN 0.888 nan 8.280 nan 0.000 0.572 14 G N 3.250 111.934 108.800 -0.193 0.000 2.727 14 G HA2 0.324 4.286 3.960 0.003 0.000 0.289 14 G HA3 0.324 4.286 3.960 0.003 0.000 0.289 14 G C -0.352 174.341 174.900 -0.345 0.000 1.418 14 G CA -0.743 44.176 45.100 -0.303 0.000 0.818 14 G HN 0.625 nan 8.290 nan 0.000 0.486 15 R N -0.624 119.573 120.500 -0.505 0.000 2.629 15 R HA 0.195 4.537 4.340 0.003 0.000 0.386 15 R C -0.374 175.757 176.300 -0.281 0.000 1.071 15 R CA -0.342 55.590 56.100 -0.279 0.000 1.104 15 R CB 0.232 30.417 30.300 -0.191 0.000 1.370 15 R HN 0.639 nan 8.270 nan 0.000 0.574 16 H N 0.051 119.082 119.070 -0.065 0.000 2.871 16 H HA 0.401 4.958 4.556 0.002 0.000 0.355 16 H C 0.863 176.260 175.328 0.115 0.000 1.092 16 H CA 0.988 57.003 56.048 -0.055 0.000 1.420 16 H CB 0.887 30.489 29.762 -0.267 0.000 1.400 16 H HN 0.309 nan 8.280 nan 0.000 0.604 17 G N 0.079 108.974 108.800 0.159 0.000 2.368 17 G HA2 0.074 4.035 3.960 0.003 0.000 0.301 17 G HA3 0.074 4.035 3.960 0.003 0.000 0.301 17 G C 0.089 174.993 174.900 0.006 0.000 1.640 17 G CA -0.446 44.716 45.100 0.103 0.000 0.941 17 G HN 0.488 nan 8.290 nan 0.000 0.695 18 V N 0.251 120.161 119.914 -0.006 0.000 2.379 18 V HA 0.094 4.216 4.120 0.003 0.000 0.245 18 V C 0.798 176.707 176.094 -0.307 0.000 1.044 18 V CA 1.457 63.671 62.300 -0.143 0.000 1.036 18 V CB -0.620 31.156 31.823 -0.079 0.000 0.664 18 V HN 0.572 nan 8.190 nan 0.000 0.453 19 Y N -0.657 119.566 120.300 -0.128 0.000 2.509 19 Y HA 0.351 4.903 4.550 0.003 0.000 0.341 19 Y C 1.130 176.862 175.900 -0.280 0.000 1.038 19 Y CA -0.894 57.105 58.100 -0.167 0.000 1.089 19 Y CB 1.097 39.472 38.460 -0.142 0.000 1.241 19 Y HN -0.095 nan 8.280 nan 0.000 0.468 20 D N -0.296 120.115 120.400 0.019 0.000 2.144 20 D HA -0.176 4.466 4.640 0.003 0.000 0.200 20 D C 1.972 178.287 176.300 0.025 0.000 0.978 20 D CA 1.535 55.551 54.000 0.026 0.000 0.833 20 D CB -0.134 40.716 40.800 0.082 0.000 0.961 20 D HN 0.788 nan 8.370 nan 0.000 0.470 21 H N 0.323 119.459 119.070 0.109 0.000 2.456 21 H HA 0.050 4.607 4.556 0.003 0.000 0.296 21 H C 1.478 176.852 175.328 0.076 0.000 1.079 21 H CA 0.876 56.971 56.048 0.077 0.000 1.322 21 H CB -0.197 29.604 29.762 0.064 0.000 1.388 21 H HN 0.177 nan 8.280 nan 0.000 0.538 22 E N 1.043 121.104 120.200 -0.233 0.000 2.268 22 E HA -0.115 4.237 4.350 0.003 0.000 0.195 22 E C 2.465 179.076 176.600 0.017 0.000 0.995 22 E CA 0.449 56.816 56.400 -0.056 0.000 0.836 22 E CB 0.086 29.722 29.700 -0.108 0.000 0.763 22 E HN 0.540 nan 8.360 nan 0.000 0.491 23 R N 0.020 120.521 120.500 0.001 0.000 2.246 23 R HA -0.023 4.319 4.340 0.003 0.000 0.199 23 R C 1.696 178.015 176.300 0.032 0.000 0.984 23 R CA 0.445 56.548 56.100 0.004 0.000 1.015 23 R CB 0.188 30.482 30.300 -0.011 0.000 0.930 23 R HN -0.016 nan 8.270 nan 0.000 0.475 24 V N 0.990 120.941 119.914 0.061 0.000 2.237 24 V HA -0.163 3.958 4.120 0.003 0.000 0.245 24 V C 2.313 178.454 176.094 0.079 0.000 1.046 24 V CA 2.226 64.566 62.300 0.067 0.000 1.007 24 V CB -0.581 31.289 31.823 0.079 0.000 0.638 24 V HN 0.570 nan 8.190 nan 0.000 0.445 25 A N -1.849 121.032 122.820 0.102 0.000 2.108 25 A HA 0.565 4.886 4.320 0.003 0.000 0.206 25 A C 1.406 179.126 177.584 0.226 0.000 1.212 25 A CA 1.137 53.260 52.037 0.144 0.000 0.843 25 A CB 0.024 19.100 19.000 0.126 0.000 0.902 25 A HN 1.236 nan 8.150 nan 0.000 0.477 26 G N -0.351 108.519 108.800 0.116 0.000 2.632 26 G HA2 0.068 4.030 3.960 0.003 0.000 0.224 26 G HA3 0.068 4.030 3.960 0.003 0.000 0.224 26 G C -0.363 174.546 174.900 0.014 0.000 1.341 26 G CA 0.303 45.396 45.100 -0.011 0.000 0.880 26 G HN 1.617 nan 8.290 nan 0.000 0.566 27 Q N -2.138 117.566 119.800 -0.161 0.000 2.874 27 Q HA 0.595 4.936 4.340 0.003 0.000 0.303 27 Q C -0.417 175.487 176.000 -0.159 0.000 0.876 27 Q CA -0.793 54.955 55.803 -0.091 0.000 0.765 27 Q CB 1.010 29.652 28.738 -0.159 0.000 1.478 27 Q HN 1.033 nan 8.270 nan 0.000 0.434 28 R N 0.819 121.231 120.500 -0.146 0.000 2.347 28 R HA 0.466 4.807 4.340 0.003 0.000 0.304 28 R C -1.503 174.610 176.300 -0.311 0.000 1.072 28 R CA 0.009 56.062 56.100 -0.079 0.000 0.980 28 R CB 0.385 30.664 30.300 -0.035 0.000 0.986 28 R HN 0.451 nan 8.270 nan 0.000 0.448 29 F N 3.312 123.299 119.950 0.063 0.000 2.480 29 F HA 0.442 4.971 4.527 0.004 0.000 0.329 29 F C -0.315 175.533 175.800 0.081 0.000 1.091 29 F CA -0.820 57.233 58.000 0.088 0.000 0.972 29 F CB 2.168 41.235 39.000 0.111 0.000 1.150 29 F HN 0.102 nan 8.300 nan 0.000 0.467 30 V N 4.679 124.748 119.914 0.259 0.000 2.483 30 V HA 0.456 4.577 4.120 0.003 0.000 0.297 30 V C -0.759 175.494 176.094 0.266 0.000 1.027 30 V CA -0.612 61.789 62.300 0.169 0.000 0.855 30 V CB 1.569 33.395 31.823 0.006 0.000 0.995 30 V HN 0.402 nan 8.190 nan 0.000 0.424 31 I N 4.036 124.720 120.570 0.189 0.000 2.441 31 I HA 0.582 4.754 4.170 0.003 0.000 0.295 31 I C -0.196 176.010 176.117 0.148 0.000 0.994 31 I CA -0.907 60.505 61.300 0.187 0.000 1.144 31 I CB 1.829 39.897 38.000 0.113 0.000 1.314 31 I HN 0.537 nan 8.210 nan 0.000 0.445 32 D N 5.178 125.678 120.400 0.167 0.000 2.252 32 D HA 0.633 5.275 4.640 0.003 0.000 0.245 32 D C -0.772 175.560 176.300 0.054 0.000 1.009 32 D CA -0.231 53.829 54.000 0.101 0.000 0.870 32 D CB 2.718 43.596 40.800 0.131 0.000 1.251 32 D HN 0.074 nan 8.370 nan 0.000 0.460 33 V N 1.043 120.964 119.914 0.012 0.000 2.709 33 V HA 0.493 4.615 4.120 0.003 0.000 0.308 33 V C -0.160 175.875 176.094 -0.099 0.000 1.062 33 V CA -0.577 61.711 62.300 -0.021 0.000 0.901 33 V CB 2.253 34.075 31.823 -0.002 0.000 1.003 33 V HN 0.532 nan 8.190 nan 0.000 0.425 34 T N 3.557 118.012 114.554 -0.165 0.000 2.809 34 T HA 0.564 4.916 4.350 0.003 0.000 0.284 34 T C -0.597 173.834 174.700 -0.449 0.000 0.992 34 T CA -0.400 61.466 62.100 -0.390 0.000 0.957 34 T CB 1.569 70.101 68.868 -0.560 0.000 0.942 34 T HN 0.371 nan 8.240 nan 0.000 0.439 35 V N 3.973 123.606 119.914 -0.467 0.000 2.334 35 V HA 0.351 4.472 4.120 0.003 0.000 0.281 35 V C -0.431 175.464 176.094 -0.332 0.000 1.016 35 V CA -1.093 61.002 62.300 -0.341 0.000 0.832 35 V CB 0.984 32.562 31.823 -0.408 0.000 0.999 35 V HN 0.807 nan 8.190 nan 0.000 0.439 36 W N 6.328 127.600 121.300 -0.047 0.000 2.358 36 W HA 0.660 5.321 4.660 0.002 0.000 0.307 36 W C -0.188 176.326 176.519 -0.008 0.000 1.203 36 W CA -0.303 57.059 57.345 0.029 0.000 1.279 36 W CB 1.364 30.878 29.460 0.089 0.000 1.264 36 W HN 0.468 nan 8.180 nan 0.000 0.474 37 I N 2.950 123.606 120.570 0.143 0.000 2.841 37 I HA 0.122 4.293 4.170 0.003 0.000 0.298 37 I C -0.727 175.426 176.117 0.059 0.000 1.304 37 I CA -0.621 60.637 61.300 -0.070 0.000 1.019 37 I CB 2.145 40.091 38.000 -0.091 0.000 1.282 37 I HN 0.044 nan 8.210 nan 0.000 0.432 38 D N 6.521 126.953 120.400 0.054 0.000 2.371 38 D HA 0.229 4.871 4.640 0.003 0.000 0.256 38 D C 0.339 176.682 176.300 0.071 0.000 1.193 38 D CA 0.339 54.421 54.000 0.136 0.000 0.881 38 D CB 1.056 41.953 40.800 0.162 0.000 1.143 38 D HN 0.502 nan 8.370 nan 0.000 0.473 39 L N 3.130 124.396 121.223 0.072 0.000 2.769 39 L HA 0.224 4.566 4.340 0.003 0.000 0.240 39 L C 2.064 178.961 176.870 0.046 0.000 1.163 39 L CA -0.248 54.624 54.840 0.052 0.000 0.962 39 L CB 0.257 42.345 42.059 0.049 0.000 1.258 39 L HN 0.380 nan 8.230 nan 0.000 0.513 40 A N 0.243 123.093 122.820 0.050 0.000 1.898 40 A HA -0.171 4.150 4.320 0.003 0.000 0.216 40 A C 2.230 179.834 177.584 0.033 0.000 1.181 40 A CA 1.435 53.496 52.037 0.041 0.000 0.620 40 A CB -0.135 18.890 19.000 0.042 0.000 0.819 40 A HN 0.282 nan 8.150 nan 0.000 0.442 41 E N 0.374 120.593 120.200 0.032 0.000 2.106 41 E HA -0.034 4.318 4.350 0.003 0.000 0.192 41 E C 2.115 178.727 176.600 0.021 0.000 0.984 41 E CA 1.301 57.716 56.400 0.024 0.000 0.806 41 E CB -0.556 29.157 29.700 0.022 0.000 0.750 41 E HN 0.453 nan 8.360 nan 0.000 0.458 42 A N 0.639 123.473 122.820 0.023 0.000 1.940 42 A HA -0.091 4.231 4.320 0.003 0.000 0.219 42 A C 2.350 179.946 177.584 0.020 0.000 1.176 42 A CA 2.097 54.146 52.037 0.020 0.000 0.631 42 A CB -0.698 18.318 19.000 0.026 0.000 0.814 42 A HN 0.305 nan 8.150 nan 0.000 0.446 43 A N -0.398 122.436 122.820 0.024 0.000 2.067 43 A HA -0.077 4.245 4.320 0.003 0.000 0.217 43 A C 1.777 179.372 177.584 0.018 0.000 1.156 43 A CA 1.428 53.478 52.037 0.022 0.000 0.683 43 A CB -0.569 18.446 19.000 0.025 0.000 0.808 43 A HN 0.687 nan 8.150 nan 0.000 0.455 44 N N -0.336 118.374 118.700 0.018 0.000 2.395 44 N HA -0.084 4.658 4.740 0.003 0.000 0.175 44 N C 1.870 177.387 175.510 0.011 0.000 1.029 44 N CA 1.101 54.160 53.050 0.014 0.000 0.897 44 N CB 0.067 38.562 38.487 0.015 0.000 0.991 44 N HN 0.573 nan 8.380 nan 0.000 0.441 45 S N -0.384 115.322 115.700 0.010 0.000 2.470 45 S HA 0.004 4.475 4.470 0.003 0.000 0.222 45 S C 0.664 175.267 174.600 0.005 0.000 1.024 45 S CA 0.405 58.608 58.200 0.006 0.000 0.931 45 S CB 0.323 63.526 63.200 0.004 0.000 0.791 45 S HN 0.156 nan 8.310 nan 0.000 0.513 46 D N 1.135 121.539 120.400 0.007 0.000 2.945 46 D HA -0.146 4.496 4.640 0.003 0.000 0.225 46 D C -0.972 175.328 176.300 -0.001 0.000 1.158 46 D CA 1.122 55.125 54.000 0.006 0.000 0.805 46 D CB -1.562 39.242 40.800 0.006 0.000 1.098 46 D HN 0.586 nan 8.370 nan 0.000 0.426 47 D N 0.055 120.453 120.400 -0.003 0.000 2.381 47 D HA 0.184 4.826 4.640 0.003 0.000 0.235 47 D C 1.321 177.611 176.300 -0.018 0.000 1.068 47 D CA -0.681 53.312 54.000 -0.011 0.000 0.832 47 D CB 0.943 41.737 40.800 -0.010 0.000 1.101 47 D HN 0.086 nan 8.370 nan 0.000 0.515 48 L N 4.876 126.080 121.223 -0.031 0.000 2.137 48 L HA -0.138 4.203 4.340 0.003 0.000 0.213 48 L C 1.927 178.768 176.870 -0.049 0.000 1.085 48 L CA 2.390 57.201 54.840 -0.048 0.000 0.760 48 L CB -0.503 41.512 42.059 -0.073 0.000 0.893 48 L HN 0.539 nan 8.230 nan 0.000 0.434 49 A N -1.326 121.468 122.820 -0.042 0.000 2.070 49 A HA -0.173 4.148 4.320 0.003 0.000 0.220 49 A C 1.778 179.345 177.584 -0.029 0.000 1.159 49 A CA 1.715 53.726 52.037 -0.042 0.000 0.656 49 A CB -0.568 18.411 19.000 -0.034 0.000 0.800 49 A HN 0.540 nan 8.150 nan 0.000 0.453 50 D N -1.308 119.083 120.400 -0.015 0.000 2.339 50 D HA 0.100 4.742 4.640 0.003 0.000 0.217 50 D C 0.783 177.090 176.300 0.011 0.000 1.050 50 D CA 0.698 54.697 54.000 -0.001 0.000 0.856 50 D CB 0.345 41.147 40.800 0.004 0.000 0.922 50 D HN 0.379 nan 8.370 nan 0.000 0.518 51 T N -1.518 113.041 114.554 0.009 0.000 2.762 51 T HA 0.307 4.659 4.350 0.003 0.000 0.272 51 T C -1.539 173.198 174.700 0.062 0.000 0.982 51 T CA -0.643 61.483 62.100 0.043 0.000 1.013 51 T CB 0.934 69.829 68.868 0.046 0.000 1.309 51 T HN -0.154 nan 8.240 nan 0.000 0.572 52 Y N 2.040 122.326 120.300 -0.023 0.000 2.385 52 Y HA 0.393 4.945 4.550 0.003 0.000 0.341 52 Y C -0.088 175.801 175.900 -0.019 0.000 0.965 52 Y CA -1.100 56.987 58.100 -0.022 0.000 1.180 52 Y CB 0.626 39.075 38.460 -0.017 0.000 1.139 52 Y HN 0.573 nan 8.280 nan 0.000 0.502 53 D N 4.727 125.009 120.400 -0.198 0.000 2.382 53 D HA -0.111 4.530 4.640 0.003 0.000 0.259 53 D C 0.682 176.950 176.300 -0.054 0.000 1.224 53 D CA 0.192 54.087 54.000 -0.176 0.000 0.894 53 D CB 0.399 41.056 40.800 -0.238 0.000 1.127 53 D HN 0.616 nan 8.370 nan 0.000 0.487 54 Y N 2.643 122.985 120.300 0.070 0.000 2.352 54 Y HA -0.071 4.481 4.550 0.003 0.000 0.292 54 Y C 1.747 177.682 175.900 0.059 0.000 1.136 54 Y CA 0.373 58.529 58.100 0.093 0.000 1.227 54 Y CB -0.964 37.532 38.460 0.059 0.000 0.991 54 Y HN 0.206 nan 8.280 nan 0.000 0.545 55 V N 1.400 121.275 119.914 -0.065 0.000 2.295 55 V HA -0.281 3.841 4.120 0.003 0.000 0.246 55 V C 2.531 178.649 176.094 0.040 0.000 1.049 55 V CA 2.333 64.650 62.300 0.028 0.000 1.024 55 V CB -0.631 31.111 31.823 -0.134 0.000 0.648 55 V HN 0.355 nan 8.190 nan 0.000 0.447 56 R N -0.522 119.969 120.500 -0.016 0.000 2.115 56 R HA -0.054 4.288 4.340 0.003 0.000 0.230 56 R C 2.312 178.654 176.300 0.070 0.000 1.111 56 R CA 1.097 57.196 56.100 -0.001 0.000 0.976 56 R CB -0.368 29.899 30.300 -0.055 0.000 0.870 56 R HN 0.411 nan 8.270 nan 0.000 0.445 57 L N 0.340 121.650 121.223 0.146 0.000 2.017 57 L HA -0.155 4.186 4.340 0.003 0.000 0.208 57 L C 2.321 179.279 176.870 0.147 0.000 1.073 57 L CA 1.610 56.601 54.840 0.252 0.000 0.745 57 L CB -0.463 41.827 42.059 0.384 0.000 0.894 57 L HN 0.259 nan 8.230 nan 0.000 0.432 58 A N -0.344 122.560 122.820 0.140 0.000 1.933 58 A HA -0.200 4.122 4.320 0.003 0.000 0.218 58 A C 2.401 180.018 177.584 0.055 0.000 1.175 58 A CA 1.917 54.013 52.037 0.097 0.000 0.628 58 A CB -0.625 18.442 19.000 0.112 0.000 0.814 58 A HN 0.641 nan 8.150 nan 0.000 0.444 59 S N -0.309 115.417 115.700 0.044 0.000 2.387 59 S HA -0.133 4.339 4.470 0.003 0.000 0.226 59 S C 1.953 176.540 174.600 -0.021 0.000 1.026 59 S CA 1.185 59.393 58.200 0.014 0.000 0.972 59 S CB -0.337 62.869 63.200 0.009 0.000 0.814 59 S HN 0.522 nan 8.310 nan 0.000 0.477 60 R N 2.208 122.675 120.500 -0.056 0.000 2.066 60 R HA 0.180 4.522 4.340 0.003 0.000 0.232 60 R C 2.420 178.642 176.300 -0.130 0.000 1.131 60 R CA 1.428 57.432 56.100 -0.160 0.000 0.955 60 R CB -1.122 28.935 30.300 -0.404 0.000 0.851 60 R HN 0.441 nan 8.270 nan 0.000 0.432 61 A N 0.288 123.067 122.820 -0.068 0.000 1.908 61 A HA -0.114 4.208 4.320 0.003 0.000 0.218 61 A C 2.351 179.928 177.584 -0.012 0.000 1.181 61 A CA 1.864 53.885 52.037 -0.027 0.000 0.627 61 A CB -1.048 17.967 19.000 0.025 0.000 0.818 61 A HN 0.503 nan 8.150 nan 0.000 0.445 62 A N -0.331 122.491 122.820 0.004 0.000 1.898 62 A HA -0.152 4.170 4.320 0.003 0.000 0.216 62 A C 1.889 179.479 177.584 0.009 0.000 1.181 62 A CA 1.628 53.678 52.037 0.021 0.000 0.620 62 A CB -0.541 18.478 19.000 0.032 0.000 0.819 62 A HN 0.628 nan 8.150 nan 0.000 0.442 63 E N -0.239 119.954 120.200 -0.012 0.000 2.070 63 E HA -0.200 4.152 4.350 0.003 0.000 0.197 63 E C 1.852 178.441 176.600 -0.017 0.000 1.004 63 E CA 1.498 57.888 56.400 -0.016 0.000 0.805 63 E CB -0.324 29.355 29.700 -0.036 0.000 0.744 63 E HN 0.712 nan 8.360 nan 0.000 0.451 64 I N 0.380 120.928 120.570 -0.036 0.000 2.252 64 I HA -0.235 3.937 4.170 0.003 0.000 0.245 64 I C 2.257 178.366 176.117 -0.013 0.000 1.102 64 I CA 0.749 62.028 61.300 -0.035 0.000 1.385 64 I CB -0.111 37.855 38.000 -0.057 0.000 1.064 64 I HN 0.003 nan 8.210 nan 0.000 0.414 65 V N 0.924 120.832 119.914 -0.010 0.000 2.515 65 V HA -0.191 3.931 4.120 0.003 0.000 0.250 65 V C 2.525 178.667 176.094 0.081 0.000 1.058 65 V CA 1.738 64.049 62.300 0.020 0.000 1.064 65 V CB -0.803 31.029 31.823 0.014 0.000 0.675 65 V HN 0.480 nan 8.190 nan 0.000 0.461 66 A N 0.105 122.948 122.820 0.038 0.000 2.167 66 A HA 0.280 4.602 4.320 0.003 0.000 0.214 66 A C 1.602 179.181 177.584 -0.009 0.000 1.151 66 A CA 0.972 53.022 52.037 0.021 0.000 0.735 66 A CB -0.637 18.386 19.000 0.038 0.000 0.802 66 A HN 0.520 nan 8.150 nan 0.000 0.467 67 G N -0.220 108.584 108.800 0.006 0.000 2.516 67 G HA2 0.431 4.393 3.960 0.003 0.000 0.276 67 G HA3 0.431 4.393 3.960 0.003 0.000 0.276 67 G C -2.556 172.331 174.900 -0.022 0.000 1.390 67 G CA -1.159 43.939 45.100 -0.002 0.000 1.050 67 G HN 0.172 nan 8.290 nan 0.000 0.519 68 P HA 0.155 nan 4.420 nan 0.000 0.262 68 P C -2.137 175.152 177.300 -0.019 0.000 1.182 68 P CA -0.546 62.538 63.100 -0.026 0.000 0.761 68 P CB 0.257 31.951 31.700 -0.011 0.000 0.795 69 P HA 0.120 nan 4.420 nan 0.000 0.271 69 P C -0.398 176.957 177.300 0.092 0.000 1.218 69 P CA 0.005 63.069 63.100 -0.060 0.000 0.780 69 P CB 0.747 32.357 31.700 -0.149 0.000 0.901 70 R N 1.926 122.583 120.500 0.261 0.000 2.674 70 R HA 0.345 4.687 4.340 0.003 0.000 0.266 70 R C 1.283 177.622 176.300 0.066 0.000 1.016 70 R CA -0.897 55.256 56.100 0.088 0.000 1.062 70 R CB 0.481 30.775 30.300 -0.009 0.000 1.142 70 R HN 0.423 nan 8.270 nan 0.000 0.517 71 K N 0.474 120.877 120.400 0.004 0.000 2.025 71 K HA 0.073 4.394 4.320 0.003 0.000 0.207 71 K C 0.521 177.129 176.600 0.012 0.000 1.049 71 K CA 1.120 57.398 56.287 -0.014 0.000 0.933 71 K CB 0.003 32.468 32.500 -0.057 0.000 0.714 71 K HN 0.279 nan 8.250 nan 0.000 0.438 72 L N 1.370 122.587 121.223 -0.010 0.000 2.331 72 L HA 0.280 4.622 4.340 0.003 0.000 0.275 72 L C 1.365 178.206 176.870 -0.049 0.000 1.022 72 L CA -0.501 54.334 54.840 -0.010 0.000 0.812 72 L CB 1.511 43.558 42.059 -0.020 0.000 1.257 72 L HN 0.118 nan 8.230 nan 0.000 0.435 73 I N -2.092 118.466 120.570 -0.020 0.000 2.676 73 I HA -0.087 4.085 4.170 0.003 0.000 0.259 73 I C 1.544 177.615 176.117 -0.077 0.000 1.194 73 I CA 0.727 61.985 61.300 -0.070 0.000 1.473 73 I CB -0.196 37.833 38.000 0.047 0.000 1.096 73 I HN 0.648 nan 8.210 nan 0.000 0.443 74 E N 1.909 122.082 120.200 -0.045 0.000 2.070 74 E HA -0.230 4.121 4.350 0.003 0.000 0.197 74 E C 2.402 178.968 176.600 -0.057 0.000 1.004 74 E CA 2.708 59.083 56.400 -0.042 0.000 0.805 74 E CB -0.519 29.165 29.700 -0.026 0.000 0.744 74 E HN 0.747 nan 8.360 nan 0.000 0.451 75 T N -1.642 112.870 114.554 -0.070 0.000 2.857 75 T HA -0.090 4.262 4.350 0.003 0.000 0.266 75 T C 2.024 176.663 174.700 -0.102 0.000 1.048 75 T CA 1.116 63.173 62.100 -0.071 0.000 1.139 75 T CB -0.568 68.262 68.868 -0.064 0.000 0.874 75 T HN 0.001 nan 8.240 nan 0.000 0.455 76 V N 2.049 121.856 119.914 -0.178 0.000 2.332 76 V HA -0.024 4.097 4.120 0.003 0.000 0.248 76 V C 3.127 179.142 176.094 -0.131 0.000 1.055 76 V CA 1.928 64.089 62.300 -0.232 0.000 1.038 76 V CB -1.541 30.012 31.823 -0.450 0.000 0.651 76 V HN 0.693 nan 8.190 nan 0.000 0.450 77 G N -0.509 108.231 108.800 -0.100 0.000 2.418 77 G HA2 -0.180 3.781 3.960 0.003 0.000 0.217 77 G HA3 -0.180 3.781 3.960 0.003 0.000 0.217 77 G C 1.756 176.642 174.900 -0.024 0.000 1.158 77 G CA 1.000 46.070 45.100 -0.050 0.000 0.771 77 G HN 0.615 nan 8.290 nan 0.000 0.545 78 A N 0.611 123.415 122.820 -0.026 0.000 1.933 78 A HA -0.009 4.313 4.320 0.003 0.000 0.218 78 A C 2.137 179.723 177.584 0.003 0.000 1.175 78 A CA 1.977 54.010 52.037 -0.008 0.000 0.628 78 A CB -0.414 18.578 19.000 -0.012 0.000 0.814 78 A HN 0.484 nan 8.150 nan 0.000 0.444 79 E N -0.160 120.033 120.200 -0.012 0.000 2.072 79 E HA -0.157 4.195 4.350 0.003 0.000 0.191 79 E C 1.828 178.451 176.600 0.038 0.000 0.985 79 E CA 1.222 57.625 56.400 0.005 0.000 0.801 79 E CB -0.208 29.480 29.700 -0.019 0.000 0.750 79 E HN 0.677 nan 8.360 nan 0.000 0.452 80 I N 0.841 121.425 120.570 0.024 0.000 2.252 80 I HA -0.227 3.945 4.170 0.003 0.000 0.245 80 I C 2.547 178.727 176.117 0.105 0.000 1.102 80 I CA 0.996 62.334 61.300 0.063 0.000 1.385 80 I CB -0.273 37.745 38.000 0.029 0.000 1.064 80 I HN 0.167 nan 8.210 nan 0.000 0.414 81 A N 0.443 123.301 122.820 0.063 0.000 1.898 81 A HA -0.203 4.119 4.320 0.003 0.000 0.216 81 A C 1.931 179.552 177.584 0.062 0.000 1.181 81 A CA 1.813 53.885 52.037 0.059 0.000 0.620 81 A CB -0.520 18.505 19.000 0.042 0.000 0.819 81 A HN 0.311 nan 8.150 nan 0.000 0.442 82 D N -1.140 119.297 120.400 0.062 0.000 2.149 82 D HA -0.164 4.477 4.640 0.003 0.000 0.198 82 D C 1.683 178.028 176.300 0.076 0.000 0.990 82 D CA 1.773 55.806 54.000 0.056 0.000 0.839 82 D CB -0.542 40.286 40.800 0.047 0.000 0.948 82 D HN 0.772 nan 8.370 nan 0.000 0.460 83 H N 0.578 119.669 119.070 0.036 0.000 2.290 83 H HA -0.080 4.478 4.556 0.003 0.000 0.298 83 H C 1.907 177.290 175.328 0.092 0.000 1.087 83 H CA 1.778 57.860 56.048 0.056 0.000 1.291 83 H CB -0.316 29.481 29.762 0.057 0.000 1.369 83 H HN -0.074 nan 8.280 nan 0.000 0.492 84 V N 0.587 120.514 119.914 0.022 0.000 2.407 84 V HA -0.238 3.883 4.120 0.003 0.000 0.248 84 V C 2.264 178.322 176.094 -0.060 0.000 1.055 84 V CA 1.715 63.991 62.300 -0.040 0.000 1.049 84 V CB -0.475 31.325 31.823 -0.038 0.000 0.662 84 V HN 0.517 nan 8.190 nan 0.000 0.455 85 M N -0.571 119.010 119.600 -0.031 0.000 2.630 85 M HA -0.052 4.429 4.480 0.003 0.000 0.254 85 M C 1.610 177.898 176.300 -0.020 0.000 1.092 85 M CA 0.814 56.105 55.300 -0.015 0.000 1.087 85 M CB -1.198 31.405 32.600 0.005 0.000 1.453 85 M HN 0.329 nan 8.290 nan 0.000 0.509 86 D N 0.851 121.219 120.400 -0.054 0.000 2.221 86 D HA -0.116 4.526 4.640 0.003 0.000 0.204 86 D C 0.552 176.833 176.300 -0.032 0.000 0.982 86 D CA 0.969 54.936 54.000 -0.055 0.000 0.857 86 D CB -0.063 40.670 40.800 -0.112 0.000 0.934 86 D HN 0.293 nan 8.370 nan 0.000 0.475 87 D N 0.971 121.369 120.400 -0.004 0.000 2.352 87 D HA -0.010 4.632 4.640 0.003 0.000 0.245 87 D C 0.973 177.285 176.300 0.019 0.000 1.224 87 D CA -0.160 53.864 54.000 0.039 0.000 0.879 87 D CB 0.782 41.689 40.800 0.178 0.000 1.057 87 D HN -0.103 nan 8.370 nan 0.000 0.491 88 Q N 3.093 122.897 119.800 0.006 0.000 2.439 88 Q HA -0.110 4.231 4.340 0.003 0.000 0.211 88 Q C 1.446 177.439 176.000 -0.011 0.000 0.978 88 Q CA 0.718 56.522 55.803 0.001 0.000 0.897 88 Q CB 0.019 28.759 28.738 0.003 0.000 0.956 88 Q HN 0.536 nan 8.270 nan 0.000 0.483 89 R N -0.238 120.252 120.500 -0.018 0.000 2.236 89 R HA 0.062 4.404 4.340 0.003 0.000 0.208 89 R C 0.364 176.559 176.300 -0.174 0.000 1.036 89 R CA 0.008 56.069 56.100 -0.066 0.000 1.001 89 R CB 0.382 30.661 30.300 -0.035 0.000 0.896 89 R HN -0.046 nan 8.270 nan 0.000 0.464 90 V N 1.279 121.131 119.914 -0.104 0.000 2.508 90 V HA -0.023 4.099 4.120 0.003 0.000 0.281 90 V C 0.849 176.889 176.094 -0.091 0.000 1.041 90 V CA 0.116 62.331 62.300 -0.141 0.000 1.016 90 V CB 1.186 32.956 31.823 -0.089 0.000 0.984 90 V HN 0.329 nan 8.190 nan 0.000 0.478 91 H N 3.051 122.167 119.070 0.075 0.000 2.395 91 H HA 0.423 4.981 4.556 0.003 0.000 0.299 91 H C 0.783 176.144 175.328 0.055 0.000 1.070 91 H CA 0.870 56.954 56.048 0.061 0.000 1.356 91 H CB 0.350 30.154 29.762 0.070 0.000 1.401 91 H HN 0.759 nan 8.280 nan 0.000 0.524 92 A N -0.031 122.935 122.820 0.244 0.000 2.586 92 A HA 0.550 4.872 4.320 0.003 0.000 0.291 92 A C -1.807 175.984 177.584 0.346 0.000 1.062 92 A CA -0.420 51.744 52.037 0.211 0.000 0.666 92 A CB 1.251 20.293 19.000 0.070 0.000 1.281 92 A HN 0.061 nan 8.150 nan 0.000 0.421 93 V N -0.086 120.000 119.914 0.287 0.000 2.971 93 V HA 0.759 4.881 4.120 0.003 0.000 0.309 93 V C -1.369 174.899 176.094 0.290 0.000 1.130 93 V CA -0.350 62.106 62.300 0.260 0.000 0.964 93 V CB 2.080 33.947 31.823 0.072 0.000 1.029 93 V HN 0.971 nan 8.190 nan 0.000 0.427 94 E N 3.138 123.496 120.200 0.263 0.000 2.234 94 E HA 0.631 4.983 4.350 0.003 0.000 0.266 94 E C -1.701 174.948 176.600 0.081 0.000 0.877 94 E CA -0.594 55.922 56.400 0.194 0.000 0.758 94 E CB 2.454 32.324 29.700 0.283 0.000 1.170 94 E HN 0.532 nan 8.360 nan 0.000 0.415 95 V N 2.151 122.099 119.914 0.058 0.000 2.409 95 V HA 0.554 4.675 4.120 0.003 0.000 0.291 95 V C -0.286 175.816 176.094 0.013 0.000 1.020 95 V CA -0.696 61.623 62.300 0.032 0.000 0.848 95 V CB 1.433 33.272 31.823 0.026 0.000 0.990 95 V HN 0.742 nan 8.190 nan 0.000 0.430 96 A N 4.923 127.750 122.820 0.012 0.000 2.276 96 A HA 0.798 5.120 4.320 0.003 0.000 0.316 96 A C -0.608 176.944 177.584 -0.053 0.000 1.229 96 A CA -0.475 51.521 52.037 -0.069 0.000 0.851 96 A CB 1.134 20.072 19.000 -0.104 0.000 1.165 96 A HN 0.683 nan 8.150 nan 0.000 0.513 97 V N 5.164 125.018 119.914 -0.100 0.000 2.334 97 V HA 0.303 4.424 4.120 0.003 0.000 0.281 97 V C -0.275 175.813 176.094 -0.009 0.000 1.016 97 V CA -0.493 61.816 62.300 0.015 0.000 0.832 97 V CB 0.681 32.513 31.823 0.015 0.000 0.999 97 V HN 0.900 nan 8.190 nan 0.000 0.439 98 H N 4.060 123.211 119.070 0.135 0.000 2.463 98 H HA 0.442 5.000 4.556 0.002 0.000 0.332 98 H C -0.392 175.000 175.328 0.107 0.000 1.127 98 H CA -0.692 55.422 56.048 0.111 0.000 1.238 98 H CB 2.477 32.282 29.762 0.071 0.000 1.478 98 H HN 0.467 nan 8.280 nan 0.000 0.499 99 K N 3.892 124.399 120.400 0.177 0.000 2.800 99 K HA 0.185 4.507 4.320 0.003 0.000 0.185 99 K C -2.004 174.612 176.600 0.026 0.000 1.082 99 K CA -1.778 54.505 56.287 -0.007 0.000 0.978 99 K CB 0.717 33.246 32.500 0.048 0.000 1.364 99 K HN 0.386 nan 8.250 nan 0.000 0.592 100 P HA -0.118 nan 4.420 nan 0.000 0.230 100 P C 0.012 177.218 177.300 -0.156 0.000 1.158 100 P CA 0.826 63.888 63.100 -0.063 0.000 0.769 100 P CB 0.338 31.984 31.700 -0.090 0.000 0.807 101 Q N -0.504 119.225 119.800 -0.118 0.000 2.188 101 Q HA 0.365 4.707 4.340 0.003 0.000 0.212 101 Q C 0.414 176.422 176.000 0.014 0.000 0.846 101 Q CA -0.565 55.182 55.803 -0.094 0.000 0.989 101 Q CB 0.452 29.129 28.738 -0.102 0.000 1.114 101 Q HN 0.090 nan 8.270 nan 0.000 0.488 102 A N 3.505 126.405 122.820 0.134 0.000 2.584 102 A HA 0.039 4.361 4.320 0.003 0.000 0.239 102 A C -1.834 175.889 177.584 0.232 0.000 1.043 102 A CA -0.536 51.625 52.037 0.206 0.000 0.756 102 A CB -0.190 18.979 19.000 0.282 0.000 0.963 102 A HN 0.101 nan 8.150 nan 0.000 0.511 103 P HA 0.282 nan 4.420 nan 0.000 0.219 103 P C -0.623 176.760 177.300 0.138 0.000 1.832 103 P CA 0.172 63.365 63.100 0.155 0.000 1.014 103 P CB -0.768 31.045 31.700 0.189 0.000 1.939 104 I N -1.353 119.309 120.570 0.153 0.000 2.693 104 I HA 0.577 4.749 4.170 0.003 0.000 0.303 104 I C -1.737 174.445 176.117 0.108 0.000 1.025 104 I CA -3.214 58.135 61.300 0.082 0.000 1.086 104 I CB 1.882 39.866 38.000 -0.027 0.000 1.268 104 I HN -0.302 nan 8.210 nan 0.000 0.440 105 P HA 0.052 nan 4.420 nan 0.000 0.229 105 P C -0.021 177.324 177.300 0.075 0.000 1.160 105 P CA 0.819 63.950 63.100 0.052 0.000 0.777 105 P CB 0.116 31.827 31.700 0.018 0.000 0.814 106 Q N -0.340 119.509 119.800 0.082 0.000 2.368 106 Q HA 0.278 4.619 4.340 0.003 0.000 0.237 106 Q C 0.027 176.180 176.000 0.254 0.000 0.987 106 Q CA 0.530 56.398 55.803 0.108 0.000 0.896 106 Q CB 0.004 28.759 28.738 0.027 0.000 1.241 106 Q HN -0.091 nan 8.270 nan 0.000 0.485 107 T N 3.377 118.054 114.554 0.204 0.000 2.728 107 T HA 0.598 4.949 4.350 0.003 0.000 0.296 107 T C -0.842 174.027 174.700 0.282 0.000 0.940 107 T CA -0.289 61.927 62.100 0.194 0.000 1.013 107 T CB -0.383 68.535 68.868 0.084 0.000 0.912 107 T HN 0.450 nan 8.240 nan 0.000 0.484 108 F N 0.387 120.340 119.950 0.004 0.000 2.713 108 F HA 0.580 5.107 4.527 0.000 0.000 0.311 108 F C -0.166 175.639 175.800 0.007 0.000 1.141 108 F CA -1.180 56.824 58.000 0.008 0.000 0.939 108 F CB 1.061 40.068 39.000 0.011 0.000 1.325 108 F HN 0.193 nan 8.300 nan 0.000 0.453 109 D N 0.054 120.443 120.400 -0.019 0.000 2.201 109 D HA 0.105 4.747 4.640 0.003 0.000 0.209 109 D C -0.493 175.724 176.300 -0.138 0.000 0.961 109 D CA 1.591 55.515 54.000 -0.127 0.000 0.861 109 D CB 0.284 41.078 40.800 -0.011 0.000 0.997 109 D HN 0.673 nan 8.370 nan 0.000 0.486 110 D N -1.148 119.338 120.400 0.144 0.000 2.663 110 D HA 0.347 4.989 4.640 0.003 0.000 0.233 110 D C -1.896 174.667 176.300 0.438 0.000 1.240 110 D CA -0.625 53.513 54.000 0.230 0.000 0.774 110 D CB 2.290 43.199 40.800 0.181 0.000 1.443 110 D HN -0.216 nan 8.370 nan 0.000 0.441 111 V N 1.195 121.340 119.914 0.385 0.000 2.841 111 V HA 0.995 5.116 4.120 0.003 0.000 0.310 111 V C -1.398 174.781 176.094 0.142 0.000 1.090 111 V CA 0.188 62.624 62.300 0.227 0.000 0.930 111 V CB 1.263 33.176 31.823 0.150 0.000 1.014 111 V HN 0.955 nan 8.190 nan 0.000 0.425 112 A N 4.568 127.412 122.820 0.041 0.000 2.610 112 A HA 0.913 5.235 4.320 0.003 0.000 0.291 112 A C -1.126 176.416 177.584 -0.069 0.000 1.086 112 A CA -0.006 51.989 52.037 -0.071 0.000 0.677 112 A CB 1.925 20.715 19.000 -0.351 0.000 1.278 112 A HN 2.048 nan 8.150 nan 0.000 0.414 113 V N -1.243 118.619 119.914 -0.087 0.000 2.769 113 V HA 0.906 5.028 4.120 0.003 0.000 0.312 113 V C -0.715 175.332 176.094 -0.078 0.000 1.061 113 V CA -0.758 61.507 62.300 -0.059 0.000 0.931 113 V CB 1.343 33.148 31.823 -0.031 0.000 1.010 113 V HN 0.952 nan 8.190 nan 0.000 0.433 114 V N 5.117 125.004 119.914 -0.046 0.000 2.495 114 V HA 0.585 4.707 4.120 0.003 0.000 0.298 114 V C -0.375 175.717 176.094 -0.004 0.000 1.031 114 V CA -0.495 61.789 62.300 -0.025 0.000 0.871 114 V CB 1.545 33.364 31.823 -0.006 0.000 0.988 114 V HN 0.766 nan 8.190 nan 0.000 0.432 115 I N 4.391 124.965 120.570 0.007 0.000 2.406 115 I HA 0.551 4.723 4.170 0.003 0.000 0.290 115 I C 0.026 176.165 176.117 0.038 0.000 0.999 115 I CA -0.473 60.835 61.300 0.014 0.000 1.124 115 I CB 1.735 39.739 38.000 0.005 0.000 1.289 115 I HN 0.680 nan 8.210 nan 0.000 0.441 116 R N 5.670 126.191 120.500 0.034 0.000 2.589 116 R HA 0.684 5.026 4.340 0.003 0.000 0.293 116 R C -0.966 175.353 176.300 0.031 0.000 0.963 116 R CA -0.604 55.524 56.100 0.047 0.000 0.905 116 R CB 1.424 31.739 30.300 0.026 0.000 1.144 116 R HN 0.473 nan 8.270 nan 0.000 0.459 117 R N 1.451 121.977 120.500 0.043 0.000 2.673 117 R HA 0.513 4.855 4.340 0.003 0.000 0.281 117 R C -1.422 174.897 176.300 0.030 0.000 0.991 117 R CA -0.866 55.252 56.100 0.030 0.000 0.896 117 R CB 2.353 32.673 30.300 0.033 0.000 1.201 117 R HN 0.758 nan 8.270 nan 0.000 0.457 118 S N 0.971 116.679 115.700 0.012 0.000 2.556 118 S HA 0.704 5.176 4.470 0.003 0.000 0.271 118 S C -0.845 173.763 174.600 0.013 0.000 1.135 118 S CA -0.980 57.224 58.200 0.007 0.000 0.858 118 S CB 2.837 66.014 63.200 -0.037 0.000 1.114 118 S HN 0.673 nan 8.310 nan 0.000 0.468 119 R N 0.000 120.518 120.500 0.030 0.000 2.786 119 R HA 0.000 4.342 4.340 0.003 0.000 0.208 119 R CA 0.000 56.117 56.100 0.029 0.000 0.921 119 R CB 0.000 30.324 30.300 0.040 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535