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 1hiw_1_A DATA FIRST_RESID 7 DATA SEQUENCE VLSGGELDKW EKIRLRPGGK KQYKLKHIVW ASRELERFAV NPGLLETSEG DATA SEQUENCE CRQILGQLQP SLQTGSEELR SLYNTIAVLY CVHQRIDVKD TKEALDKIEE DATA SEQUENCE EQNKSKKKAQ QAAAD 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.112 176.094 0.030 0.000 1.182 7 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 7 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 8 L N 2.257 123.429 121.223 -0.084 0.000 2.317 8 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 8 L C 0.433 177.275 176.870 -0.047 0.000 1.024 8 L CA -0.199 54.580 54.840 -0.103 0.000 0.810 8 L CB 1.873 43.765 42.059 -0.279 0.000 1.240 8 L HN 0.529 nan 8.230 nan 0.000 0.427 9 S N 1.497 117.191 115.700 -0.010 0.000 2.568 9 S HA 0.195 4.665 4.470 -0.000 0.000 0.282 9 S C 0.499 175.090 174.600 -0.016 0.000 1.338 9 S CA -0.444 57.751 58.200 -0.009 0.000 1.045 9 S CB 1.146 64.348 63.200 0.004 0.000 0.873 9 S HN 0.761 nan 8.310 nan 0.000 0.516 10 G N 0.853 109.648 108.800 -0.008 0.000 2.335 10 G HA2 0.480 4.440 3.960 -0.000 0.000 0.268 10 G HA3 0.480 4.440 3.960 -0.000 0.000 0.268 10 G C 1.029 175.935 174.900 0.009 0.000 1.228 10 G CA -0.187 44.915 45.100 0.003 0.000 0.968 10 G HN 1.911 nan 8.290 nan 0.000 0.459 11 G N 2.250 111.060 108.800 0.017 0.000 2.561 11 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.203 11 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.203 11 G C 1.045 175.957 174.900 0.019 0.000 1.101 11 G CA 0.486 45.597 45.100 0.018 0.000 0.711 11 G HN 0.577 nan 8.290 nan 0.000 0.511 12 E N 0.244 120.447 120.200 0.005 0.000 2.047 12 E HA 0.071 4.421 4.350 -0.000 0.000 0.191 12 E C 2.447 179.057 176.600 0.018 0.000 0.987 12 E CA 1.009 57.403 56.400 -0.010 0.000 0.799 12 E CB -0.063 29.602 29.700 -0.058 0.000 0.752 12 E HN 0.285 nan 8.360 nan 0.000 0.449 13 L N 1.975 123.200 121.223 0.004 0.000 2.081 13 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 13 L C 1.570 178.529 176.870 0.148 0.000 1.080 13 L CA 1.864 56.742 54.840 0.062 0.000 0.754 13 L CB -0.894 41.183 42.059 0.030 0.000 0.893 13 L HN 0.082 nan 8.230 nan 0.000 0.433 14 D N -0.721 119.736 120.400 0.095 0.000 2.144 14 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 14 D C 2.210 178.573 176.300 0.106 0.000 0.978 14 D CA 0.929 54.983 54.000 0.091 0.000 0.833 14 D CB 0.100 40.934 40.800 0.056 0.000 0.961 14 D HN 0.331 nan 8.370 nan 0.000 0.470 15 K N -0.003 120.461 120.400 0.106 0.000 2.026 15 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 15 K C 2.132 178.838 176.600 0.177 0.000 1.048 15 K CA 0.695 57.047 56.287 0.108 0.000 0.929 15 K CB -0.177 32.372 32.500 0.081 0.000 0.713 15 K HN 0.268 nan 8.250 nan 0.000 0.439 16 W N 2.458 123.748 121.300 -0.018 0.000 2.317 16 W HA -0.252 4.408 4.660 -0.000 0.000 0.318 16 W C 0.908 177.475 176.519 0.080 0.000 1.227 16 W CA 1.617 58.960 57.345 -0.004 0.000 1.269 16 W CB 0.037 29.484 29.460 -0.021 0.000 1.155 16 W HN 0.162 nan 8.180 nan 0.000 0.484 17 E N -0.106 120.251 120.200 0.262 0.000 2.512 17 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 17 E C 1.505 178.133 176.600 0.048 0.000 1.083 17 E CA 0.393 56.874 56.400 0.135 0.000 0.873 17 E CB 0.081 29.884 29.700 0.173 0.000 0.897 17 E HN 0.175 nan 8.360 nan 0.000 0.514 18 K N -0.004 120.419 120.400 0.038 0.000 2.380 18 K HA 0.203 4.523 4.320 -0.000 0.000 0.198 18 K C 0.723 177.315 176.600 -0.013 0.000 1.070 18 K CA 0.003 56.296 56.287 0.011 0.000 1.040 18 K CB 0.852 33.367 32.500 0.024 0.000 0.903 18 K HN 0.100 nan 8.250 nan 0.000 0.549 19 I N 3.003 123.562 120.570 -0.019 0.000 2.496 19 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 19 I C 0.345 176.429 176.117 -0.055 0.000 1.080 19 I CA -0.128 61.166 61.300 -0.010 0.000 1.404 19 I CB 0.441 38.441 38.000 -0.001 0.000 1.403 19 I HN -0.173 nan 8.210 nan 0.000 0.539 20 R N 4.844 125.294 120.500 -0.083 0.000 2.404 20 R HA 0.252 4.592 4.340 -0.000 0.000 0.291 20 R C 0.541 176.674 176.300 -0.278 0.000 1.025 20 R CA -0.925 55.065 56.100 -0.183 0.000 0.991 20 R CB 1.005 31.233 30.300 -0.119 0.000 1.053 20 R HN 0.465 nan 8.270 nan 0.000 0.479 21 L N 1.687 122.629 121.223 -0.467 0.000 2.083 21 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 21 L C 0.570 177.280 176.870 -0.268 0.000 1.083 21 L CA 1.797 56.290 54.840 -0.578 0.000 0.752 21 L CB -0.393 41.304 42.059 -0.602 0.000 0.899 21 L HN 0.497 nan 8.230 nan 0.000 0.433 22 R N -1.877 118.512 120.500 -0.184 0.000 2.807 22 R HA 0.286 4.626 4.340 -0.000 0.000 0.276 22 R C -1.708 174.547 176.300 -0.075 0.000 0.979 22 R CA -1.748 54.289 56.100 -0.105 0.000 0.928 22 R CB 0.839 31.081 30.300 -0.097 0.000 1.191 22 R HN -0.295 nan 8.270 nan 0.000 0.471 23 P HA -0.163 nan 4.420 nan 0.000 0.217 23 P C 0.637 177.916 177.300 -0.035 0.000 1.151 23 P CA 1.392 64.474 63.100 -0.031 0.000 0.849 23 P CB 0.260 31.949 31.700 -0.018 0.000 0.787 24 G N -1.767 107.009 108.800 -0.040 0.000 3.774 24 G HA2 0.390 4.350 3.960 -0.000 0.000 0.287 24 G HA3 0.390 4.350 3.960 -0.000 0.000 0.287 24 G C 0.480 175.351 174.900 -0.048 0.000 1.030 24 G CA 0.025 45.102 45.100 -0.038 0.000 0.824 24 G HN 0.353 nan 8.290 nan 0.000 0.518 25 G N 0.319 109.080 108.800 -0.065 0.000 2.502 25 G HA2 0.455 4.415 3.960 -0.000 0.000 0.305 25 G HA3 0.455 4.415 3.960 -0.000 0.000 0.305 25 G C 0.856 175.710 174.900 -0.078 0.000 1.190 25 G CA -0.548 44.506 45.100 -0.077 0.000 0.933 25 G HN 0.102 nan 8.290 nan 0.000 0.503 26 K N -0.237 120.117 120.400 -0.075 0.000 2.284 26 K HA 0.118 4.438 4.320 -0.000 0.000 0.198 26 K C 0.493 177.042 176.600 -0.086 0.000 1.048 26 K CA 0.054 56.300 56.287 -0.068 0.000 0.987 26 K CB -0.075 32.394 32.500 -0.052 0.000 0.800 26 K HN 0.138 nan 8.250 nan 0.000 0.486 27 K N 2.312 122.644 120.400 -0.113 0.000 2.401 27 K HA 0.100 4.420 4.320 -0.000 0.000 0.278 27 K C -0.273 176.201 176.600 -0.209 0.000 1.018 27 K CA 0.412 56.612 56.287 -0.146 0.000 0.981 27 K CB 0.631 33.028 32.500 -0.171 0.000 0.933 27 K HN 0.113 nan 8.250 nan 0.000 0.477 28 Q N 1.335 121.018 119.800 -0.195 0.000 2.416 28 Q HA 0.360 4.700 4.340 -0.000 0.000 0.279 28 Q C -0.954 174.862 176.000 -0.307 0.000 1.101 28 Q CA -1.053 54.602 55.803 -0.246 0.000 0.830 28 Q CB 1.226 29.893 28.738 -0.119 0.000 1.402 28 Q HN 0.416 nan 8.270 nan 0.000 0.445 29 Y N 0.938 121.005 120.300 -0.388 0.000 2.578 29 Y HA 0.133 4.683 4.550 -0.000 0.000 0.339 29 Y C 0.120 175.955 175.900 -0.109 0.000 1.231 29 Y CA 0.870 58.647 58.100 -0.538 0.000 1.461 29 Y CB 0.572 38.134 38.460 -1.497 0.000 1.323 29 Y HN 0.348 nan 8.280 nan 0.000 0.590 30 K N 1.001 121.756 120.400 0.591 0.000 2.495 30 K HA 0.353 4.673 4.320 -0.000 0.000 0.268 30 K C 0.256 177.178 176.600 0.537 0.000 1.008 30 K CA -0.809 55.724 56.287 0.409 0.000 0.882 30 K CB 1.554 34.142 32.500 0.146 0.000 1.443 30 K HN 0.493 nan 8.250 nan 0.000 0.447 31 L N 1.580 122.993 121.223 0.316 0.000 2.187 31 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 31 L C 1.857 178.804 176.870 0.129 0.000 1.100 31 L CA 1.628 56.592 54.840 0.207 0.000 0.765 31 L CB -0.183 41.938 42.059 0.102 0.000 0.904 31 L HN 0.569 nan 8.230 nan 0.000 0.437 32 K N -1.764 118.642 120.400 0.011 0.000 2.362 32 K HA -0.168 4.152 4.320 -0.000 0.000 0.200 32 K C 1.507 178.083 176.600 -0.039 0.000 1.046 32 K CA 1.414 57.659 56.287 -0.070 0.000 0.952 32 K CB -0.371 32.024 32.500 -0.175 0.000 0.753 32 K HN 0.387 nan 8.250 nan 0.000 0.466 33 H N 0.420 119.691 119.070 0.336 0.000 2.448 33 H HA 0.157 4.713 4.556 0.000 0.000 0.292 33 H C 1.781 177.405 175.328 0.495 0.000 1.035 33 H CA 1.194 57.498 56.048 0.427 0.000 1.349 33 H CB 0.074 30.162 29.762 0.543 0.000 1.425 33 H HN 0.063 nan 8.280 nan 0.000 0.539 34 I N -0.148 120.693 120.570 0.452 0.000 2.202 34 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 34 I C 2.021 178.223 176.117 0.142 0.000 1.091 34 I CA 0.711 62.123 61.300 0.187 0.000 1.368 34 I CB -0.256 37.707 38.000 -0.060 0.000 1.058 34 I HN 0.081 nan 8.210 nan 0.000 0.410 35 V N 0.422 120.413 119.914 0.128 0.000 2.231 35 V HA -0.339 3.780 4.120 -0.000 0.000 0.248 35 V C 2.200 178.373 176.094 0.132 0.000 1.054 35 V CA 2.471 64.827 62.300 0.093 0.000 1.015 35 V CB -0.971 30.900 31.823 0.079 0.000 0.638 35 V HN 0.651 nan 8.190 nan 0.000 0.444 36 W N 0.917 122.233 121.300 0.026 0.000 2.301 36 W HA -0.343 4.317 4.660 -0.000 0.000 0.325 36 W C 2.552 179.082 176.519 0.018 0.000 1.250 36 W CA 3.027 60.390 57.345 0.030 0.000 1.261 36 W CB -0.650 28.856 29.460 0.077 0.000 1.157 36 W HN 0.222 nan 8.180 nan 0.000 0.473 37 A N -0.370 122.597 122.820 0.245 0.000 1.908 37 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 37 A C 2.117 179.588 177.584 -0.188 0.000 1.181 37 A CA 2.812 54.827 52.037 -0.036 0.000 0.627 37 A CB -1.660 17.497 19.000 0.262 0.000 0.818 37 A HN 0.430 nan 8.150 nan 0.000 0.445 38 S N -0.406 115.242 115.700 -0.088 0.000 2.356 38 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 38 S C 2.167 176.660 174.600 -0.178 0.000 1.032 38 S CA 1.543 59.679 58.200 -0.107 0.000 1.005 38 S CB -0.371 62.796 63.200 -0.054 0.000 0.867 38 S HN 0.633 nan 8.310 nan 0.000 0.449 39 R N 0.483 120.859 120.500 -0.207 0.000 2.115 39 R HA 0.060 4.400 4.340 -0.000 0.000 0.226 39 R C 2.475 178.527 176.300 -0.414 0.000 1.100 39 R CA 1.094 57.047 56.100 -0.246 0.000 0.980 39 R CB -0.260 29.934 30.300 -0.176 0.000 0.875 39 R HN 0.466 nan 8.270 nan 0.000 0.445 40 E N 1.199 120.991 120.200 -0.681 0.000 2.038 40 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 40 E C 2.136 178.262 176.600 -0.789 0.000 1.000 40 E CA 1.148 56.979 56.400 -0.948 0.000 0.803 40 E CB -0.184 28.696 29.700 -1.365 0.000 0.750 40 E HN 0.319 nan 8.360 nan 0.000 0.448 41 L N 0.530 121.473 121.223 -0.467 0.000 2.042 41 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 41 L C 2.592 179.372 176.870 -0.151 0.000 1.076 41 L CA 1.339 56.047 54.840 -0.219 0.000 0.749 41 L CB -0.410 41.578 42.059 -0.120 0.000 0.893 41 L HN 0.169 nan 8.230 nan 0.000 0.432 42 E N 0.049 120.145 120.200 -0.174 0.000 2.097 42 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 42 E C 2.320 178.862 176.600 -0.097 0.000 1.000 42 E CA 1.361 57.694 56.400 -0.112 0.000 0.804 42 E CB 0.053 29.684 29.700 -0.115 0.000 0.740 42 E HN 0.219 nan 8.360 nan 0.000 0.454 43 R N -0.669 119.717 120.500 -0.191 0.000 2.070 43 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 43 R C 1.269 177.631 176.300 0.103 0.000 1.137 43 R CA 1.414 57.442 56.100 -0.120 0.000 0.945 43 R CB -0.167 29.953 30.300 -0.299 0.000 0.845 43 R HN 0.171 nan 8.270 nan 0.000 0.430 44 F N 0.935 120.848 119.950 -0.061 0.000 2.733 44 F HA 0.249 4.776 4.527 0.000 0.000 0.301 44 F C 1.025 176.806 175.800 -0.031 0.000 1.240 44 F CA -0.145 57.831 58.000 -0.040 0.000 1.432 44 F CB -1.044 37.933 39.000 -0.039 0.000 1.089 44 F HN 0.121 nan 8.300 nan 0.000 0.533 45 A N -0.478 122.418 122.820 0.126 0.000 2.704 45 A HA -0.164 4.156 4.320 -0.000 0.000 0.299 45 A C 0.070 177.686 177.584 0.053 0.000 1.507 45 A CA 0.650 52.724 52.037 0.062 0.000 0.776 45 A CB -2.367 16.663 19.000 0.049 0.000 1.027 45 A HN 0.087 nan 8.150 nan 0.000 0.475 46 V N 0.277 120.223 119.914 0.053 0.000 2.581 46 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 46 V C 0.619 176.714 176.094 0.003 0.000 1.041 46 V CA -0.387 61.933 62.300 0.034 0.000 0.907 46 V CB 1.845 33.699 31.823 0.052 0.000 0.994 46 V HN 0.704 nan 8.190 nan 0.000 0.442 47 N N 6.354 125.053 118.700 -0.000 0.000 2.416 47 N HA 0.144 4.884 4.740 -0.000 0.000 0.271 47 N C -1.348 174.151 175.510 -0.019 0.000 1.245 47 N CA -1.463 51.580 53.050 -0.011 0.000 0.940 47 N CB 1.085 39.568 38.487 -0.008 0.000 1.175 47 N HN 0.328 nan 8.380 nan 0.000 0.483 48 P HA 0.037 nan 4.420 nan 0.000 0.233 48 P C 1.137 178.419 177.300 -0.029 0.000 1.167 48 P CA 0.548 63.626 63.100 -0.037 0.000 0.770 48 P CB 0.068 31.735 31.700 -0.054 0.000 0.837 49 G N 0.827 109.612 108.800 -0.026 0.000 2.432 49 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 49 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 49 G C 1.538 176.422 174.900 -0.026 0.000 1.135 49 G CA 0.216 45.301 45.100 -0.026 0.000 0.767 49 G HN 0.232 nan 8.290 nan 0.000 0.550 50 L N 0.095 121.306 121.223 -0.021 0.000 2.263 50 L HA -0.068 4.272 4.340 -0.000 0.000 0.216 50 L C 2.519 179.385 176.870 -0.006 0.000 1.111 50 L CA 0.366 55.196 54.840 -0.017 0.000 0.773 50 L CB -0.270 41.784 42.059 -0.008 0.000 0.906 50 L HN 0.227 nan 8.230 nan 0.000 0.439 51 L N -0.008 121.217 121.223 0.004 0.000 2.551 51 L HA -0.140 4.200 4.340 -0.000 0.000 0.228 51 L C 2.304 179.238 176.870 0.108 0.000 1.153 51 L CA 0.661 55.528 54.840 0.045 0.000 0.851 51 L CB -0.366 41.699 42.059 0.010 0.000 0.959 51 L HN 0.455 nan 8.230 nan 0.000 0.451 52 E N -0.376 119.821 120.200 -0.005 0.000 2.479 52 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 52 E C 0.504 176.843 176.600 -0.435 0.000 1.049 52 E CA 0.283 56.634 56.400 -0.082 0.000 0.870 52 E CB 0.162 29.823 29.700 -0.065 0.000 0.944 52 E HN 0.342 nan 8.360 nan 0.000 0.492 53 T N -3.180 111.118 114.554 -0.426 0.000 2.906 53 T HA 0.330 4.680 4.350 -0.000 0.000 0.295 53 T C 0.780 175.280 174.700 -0.333 0.000 1.075 53 T CA -0.519 61.279 62.100 -0.503 0.000 1.005 53 T CB 1.771 70.508 68.868 -0.218 0.000 1.136 53 T HN -0.127 nan 8.240 nan 0.000 0.498 54 S N 0.282 115.849 115.700 -0.222 0.000 2.370 54 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 54 S C 1.790 176.528 174.600 0.231 0.000 1.033 54 S CA 1.128 59.367 58.200 0.066 0.000 1.011 54 S CB -0.372 62.816 63.200 -0.021 0.000 0.852 54 S HN 0.777 nan 8.310 nan 0.000 0.457 55 E N 0.814 121.063 120.200 0.081 0.000 2.112 55 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 55 E C 2.292 178.916 176.600 0.039 0.000 0.979 55 E CA 0.767 57.211 56.400 0.073 0.000 0.814 55 E CB -0.489 29.227 29.700 0.026 0.000 0.762 55 E HN 0.488 nan 8.360 nan 0.000 0.460 56 G N 1.179 109.987 108.800 0.013 0.000 2.586 56 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 56 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 56 G C 1.919 176.835 174.900 0.026 0.000 1.216 56 G CA 1.334 46.437 45.100 0.005 0.000 0.786 56 G HN 0.365 nan 8.290 nan 0.000 0.583 57 C N -0.124 119.225 119.300 0.082 0.000 2.413 57 C HA 0.005 4.465 4.460 -0.000 0.000 0.276 57 C C 2.831 177.797 174.990 -0.039 0.000 1.248 57 C CA 0.930 60.004 59.018 0.094 0.000 1.742 57 C CB -0.983 26.928 27.740 0.285 0.000 2.017 57 C HN 0.549 nan 8.230 nan 0.000 0.481 58 R N 0.571 121.030 120.500 -0.069 0.000 2.091 58 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 58 R C 2.218 178.443 176.300 -0.125 0.000 1.136 58 R CA 1.774 57.726 56.100 -0.248 0.000 0.959 58 R CB -0.302 29.915 30.300 -0.137 0.000 0.856 58 R HN 0.644 nan 8.270 nan 0.000 0.437 59 Q N 0.018 119.787 119.800 -0.052 0.000 2.020 59 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 59 Q C 2.260 178.248 176.000 -0.019 0.000 0.974 59 Q CA 1.675 57.462 55.803 -0.027 0.000 0.829 59 Q CB -0.074 28.658 28.738 -0.010 0.000 0.894 59 Q HN 0.367 nan 8.270 nan 0.000 0.433 60 I N 0.881 121.441 120.570 -0.017 0.000 2.113 60 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 60 I C 2.198 178.312 176.117 -0.004 0.000 1.064 60 I CA 1.329 62.628 61.300 -0.002 0.000 1.320 60 I CB -0.444 37.554 38.000 -0.003 0.000 1.028 60 I HN 0.242 nan 8.210 nan 0.000 0.406 61 L N 0.418 121.590 121.223 -0.084 0.000 2.129 61 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 61 L C 2.618 179.541 176.870 0.089 0.000 1.087 61 L CA 1.562 56.336 54.840 -0.110 0.000 0.757 61 L CB -1.173 40.694 42.059 -0.320 0.000 0.896 61 L HN 0.401 nan 8.230 nan 0.000 0.434 62 G N -1.251 107.564 108.800 0.025 0.000 2.403 62 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 62 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 62 G C 1.498 176.432 174.900 0.056 0.000 1.154 62 G CA 0.155 45.281 45.100 0.043 0.000 0.784 62 G HN 0.232 nan 8.290 nan 0.000 0.538 63 Q N -0.276 119.554 119.800 0.050 0.000 2.224 63 Q HA 0.150 4.490 4.340 -0.000 0.000 0.203 63 Q C 2.435 178.478 176.000 0.073 0.000 0.970 63 Q CA 0.841 56.673 55.803 0.049 0.000 0.865 63 Q CB -0.142 28.621 28.738 0.041 0.000 0.922 63 Q HN 0.535 nan 8.270 nan 0.000 0.445 64 L N -0.978 120.326 121.223 0.134 0.000 2.463 64 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 64 L C 2.107 179.071 176.870 0.155 0.000 1.088 64 L CA 0.265 55.213 54.840 0.179 0.000 0.849 64 L CB -0.262 41.991 42.059 0.322 0.000 1.012 64 L HN 0.155 nan 8.230 nan 0.000 0.468 65 Q N 1.926 121.845 119.800 0.199 0.000 2.082 65 Q HA -0.208 4.132 4.340 -0.000 0.000 0.211 65 Q C -0.630 175.351 176.000 -0.033 0.000 1.002 65 Q CA 2.436 58.285 55.803 0.076 0.000 0.868 65 Q CB -1.541 27.274 28.738 0.127 0.000 0.931 65 Q HN 0.196 nan 8.270 nan 0.000 0.414 66 P HA -0.076 nan 4.420 nan 0.000 0.216 66 P C 0.863 178.139 177.300 -0.041 0.000 1.150 66 P CA 1.858 64.944 63.100 -0.024 0.000 0.837 66 P CB -0.125 31.569 31.700 -0.011 0.000 0.786 67 S N -1.264 114.413 115.700 -0.039 0.000 2.607 67 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 67 S C 1.687 176.249 174.600 -0.064 0.000 0.969 67 S CA 0.298 58.469 58.200 -0.049 0.000 0.927 67 S CB -0.822 62.349 63.200 -0.049 0.000 0.772 67 S HN 0.133 nan 8.310 nan 0.000 0.533 68 L N 1.217 122.377 121.223 -0.104 0.000 2.046 68 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 68 L C 2.883 179.694 176.870 -0.098 0.000 1.077 68 L CA 1.376 56.125 54.840 -0.152 0.000 0.747 68 L CB -0.428 41.453 42.059 -0.296 0.000 0.896 68 L HN 0.409 nan 8.230 nan 0.000 0.432 69 Q N -0.261 119.491 119.800 -0.079 0.000 2.030 69 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 69 Q C 1.735 177.711 176.000 -0.039 0.000 0.986 69 Q CA 2.391 58.161 55.803 -0.056 0.000 0.843 69 Q CB 0.016 28.727 28.738 -0.045 0.000 0.904 69 Q HN 0.561 nan 8.270 nan 0.000 0.420 70 T N -2.572 111.961 114.554 -0.036 0.000 3.188 70 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 70 T C 0.537 175.224 174.700 -0.022 0.000 1.077 70 T CA 0.033 62.118 62.100 -0.026 0.000 0.967 70 T CB 0.288 69.140 68.868 -0.026 0.000 1.006 70 T HN 0.249 nan 8.240 nan 0.000 0.552 71 G N 1.855 110.640 108.800 -0.024 0.000 2.403 71 G HA2 0.445 4.405 3.960 -0.000 0.000 0.259 71 G HA3 0.445 4.405 3.960 -0.000 0.000 0.259 71 G C 0.220 175.130 174.900 0.015 0.000 1.244 71 G CA -0.406 44.689 45.100 -0.009 0.000 0.849 71 G HN 0.528 nan 8.290 nan 0.000 0.532 72 S N 1.491 117.212 115.700 0.035 0.000 2.606 72 S HA 0.091 4.561 4.470 -0.000 0.000 0.257 72 S C 1.011 175.659 174.600 0.080 0.000 1.327 72 S CA -0.051 58.182 58.200 0.055 0.000 0.984 72 S CB 1.314 64.556 63.200 0.071 0.000 0.941 72 S HN 0.562 nan 8.310 nan 0.000 0.576 73 E N 0.100 120.348 120.200 0.080 0.000 2.358 73 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 73 E C 1.867 178.553 176.600 0.143 0.000 1.010 73 E CA 0.818 57.271 56.400 0.088 0.000 0.856 73 E CB -0.138 29.595 29.700 0.054 0.000 0.795 73 E HN 0.826 nan 8.360 nan 0.000 0.504 74 E N 0.007 120.318 120.200 0.186 0.000 2.110 74 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 74 E C 1.943 178.785 176.600 0.404 0.000 0.988 74 E CA 0.828 57.412 56.400 0.307 0.000 0.804 74 E CB -0.002 29.891 29.700 0.323 0.000 0.745 74 E HN 0.306 nan 8.360 nan 0.000 0.458 75 L N 0.562 121.971 121.223 0.310 0.000 2.131 75 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 75 L C 2.439 179.486 176.870 0.296 0.000 1.087 75 L CA 1.084 56.115 54.840 0.320 0.000 0.767 75 L CB -0.060 42.110 42.059 0.185 0.000 0.917 75 L HN -0.031 nan 8.230 nan 0.000 0.441 76 R N -0.921 119.703 120.500 0.208 0.000 2.092 76 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 76 R C 2.536 178.986 176.300 0.251 0.000 1.119 76 R CA 1.302 57.510 56.100 0.180 0.000 0.970 76 R CB -0.558 29.795 30.300 0.089 0.000 0.864 76 R HN 0.440 nan 8.270 nan 0.000 0.440 77 S N 1.134 116.981 115.700 0.244 0.000 2.356 77 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 77 S C 1.925 176.772 174.600 0.412 0.000 1.032 77 S CA 1.073 59.409 58.200 0.227 0.000 1.005 77 S CB -0.155 63.111 63.200 0.111 0.000 0.867 77 S HN 0.240 nan 8.310 nan 0.000 0.449 78 L N 0.664 122.273 121.223 0.643 0.000 1.989 78 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 78 L C 2.136 179.263 176.870 0.428 0.000 1.071 78 L CA 2.340 57.569 54.840 0.648 0.000 0.749 78 L CB -1.204 41.097 42.059 0.403 0.000 0.890 78 L HN 0.543 nan 8.230 nan 0.000 0.431 79 Y N 0.402 120.851 120.300 0.247 0.000 2.165 79 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 79 Y C 2.325 178.324 175.900 0.165 0.000 1.155 79 Y CA 2.204 60.406 58.100 0.171 0.000 1.164 79 Y CB -0.266 38.270 38.460 0.127 0.000 0.978 79 Y HN 0.384 nan 8.280 nan 0.000 0.513 80 N N -0.880 118.045 118.700 0.375 0.000 2.216 80 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 80 N C 1.772 177.398 175.510 0.193 0.000 1.017 80 N CA 1.729 54.943 53.050 0.274 0.000 0.861 80 N CB -0.770 37.872 38.487 0.257 0.000 0.986 80 N HN 0.335 nan 8.380 nan 0.000 0.428 81 T N 1.582 116.293 114.554 0.262 0.000 2.720 81 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 81 T C 1.983 176.819 174.700 0.226 0.000 1.037 81 T CA 0.836 63.109 62.100 0.288 0.000 1.144 81 T CB -0.180 68.974 68.868 0.477 0.000 0.864 81 T HN 0.207 nan 8.240 nan 0.000 0.444 82 I N 1.095 121.752 120.570 0.146 0.000 2.546 82 I HA -0.055 4.115 4.170 -0.000 0.000 0.255 82 I C 2.832 178.956 176.117 0.012 0.000 1.163 82 I CA 0.618 61.950 61.300 0.054 0.000 1.457 82 I CB -0.442 37.548 38.000 -0.016 0.000 1.092 82 I HN 0.171 nan 8.210 nan 0.000 0.434 83 A N 0.776 123.563 122.820 -0.054 0.000 1.877 83 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 83 A C 2.447 180.100 177.584 0.115 0.000 1.186 83 A CA 1.693 53.730 52.037 0.001 0.000 0.620 83 A CB -0.915 18.081 19.000 -0.005 0.000 0.822 83 A HN 0.217 nan 8.150 nan 0.000 0.443 84 V N -0.495 119.462 119.914 0.071 0.000 2.343 84 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 84 V C 2.517 178.715 176.094 0.172 0.000 1.051 84 V CA 1.927 64.249 62.300 0.036 0.000 1.036 84 V CB -0.721 30.909 31.823 -0.322 0.000 0.654 84 V HN 0.540 nan 8.190 nan 0.000 0.451 85 L N -1.156 120.196 121.223 0.215 0.000 2.079 85 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 85 L C 2.353 179.161 176.870 -0.102 0.000 1.081 85 L CA 2.024 56.819 54.840 -0.075 0.000 0.752 85 L CB -0.556 41.384 42.059 -0.198 0.000 0.896 85 L HN 0.496 nan 8.230 nan 0.000 0.433 86 Y N -1.011 119.276 120.300 -0.021 0.000 2.163 86 Y HA -0.283 4.267 4.550 0.000 0.000 0.288 86 Y C 2.557 178.482 175.900 0.042 0.000 1.136 86 Y CA 1.573 59.698 58.100 0.041 0.000 1.147 86 Y CB -0.738 37.727 38.460 0.009 0.000 0.987 86 Y HN 0.182 nan 8.280 nan 0.000 0.509 87 C N -0.704 118.529 119.300 -0.112 0.000 2.413 87 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 87 C C 2.813 177.725 174.990 -0.130 0.000 1.265 87 C CA 1.128 60.066 59.018 -0.133 0.000 1.752 87 C CB -1.280 26.470 27.740 0.016 0.000 1.998 87 C HN 0.507 nan 8.230 nan 0.000 0.489 88 V N 0.087 119.943 119.914 -0.096 0.000 2.270 88 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 88 V C 2.480 178.507 176.094 -0.113 0.000 1.043 88 V CA 1.997 64.241 62.300 -0.093 0.000 1.014 88 V CB -0.874 30.893 31.823 -0.094 0.000 0.645 88 V HN 0.562 nan 8.190 nan 0.000 0.447 89 H N -0.258 118.721 119.070 -0.151 0.000 2.387 89 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 89 H C 2.360 177.568 175.328 -0.200 0.000 1.099 89 H CA 1.378 57.328 56.048 -0.164 0.000 1.315 89 H CB -0.149 29.515 29.762 -0.163 0.000 1.380 89 H HN 0.404 nan 8.280 nan 0.000 0.513 90 Q N 0.469 120.152 119.800 -0.194 0.000 2.472 90 Q HA -0.012 4.328 4.340 -0.000 0.000 0.208 90 Q C 0.453 176.382 176.000 -0.119 0.000 0.958 90 Q CA 0.106 55.768 55.803 -0.235 0.000 0.932 90 Q CB 0.170 28.631 28.738 -0.462 0.000 1.007 90 Q HN 0.403 nan 8.270 nan 0.000 0.508 91 R N -0.448 120.003 120.500 -0.081 0.000 3.774 91 R HA -0.151 4.189 4.340 -0.000 0.000 0.320 91 R C -0.698 175.580 176.300 -0.036 0.000 1.175 91 R CA 0.243 56.318 56.100 -0.042 0.000 0.849 91 R CB -1.926 28.357 30.300 -0.029 0.000 1.365 91 R HN 0.168 nan 8.270 nan 0.000 0.502 92 I N 1.105 121.645 120.570 -0.050 0.000 2.312 92 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 92 I C 0.506 176.620 176.117 -0.005 0.000 1.031 92 I CA -0.567 60.719 61.300 -0.024 0.000 1.293 92 I CB 1.022 39.010 38.000 -0.021 0.000 1.403 92 I HN 0.016 nan 8.210 nan 0.000 0.484 93 D N 7.606 128.008 120.400 0.004 0.000 2.339 93 D HA 0.331 4.971 4.640 -0.000 0.000 0.256 93 D C -0.576 175.733 176.300 0.015 0.000 1.214 93 D CA -0.196 53.810 54.000 0.010 0.000 0.877 93 D CB 0.931 41.736 40.800 0.009 0.000 1.111 93 D HN 0.298 nan 8.370 nan 0.000 0.478 94 V N 1.747 121.671 119.914 0.017 0.000 2.876 94 V HA 0.541 4.661 4.120 -0.000 0.000 0.312 94 V C 0.438 176.541 176.094 0.016 0.000 1.085 94 V CA -0.853 61.459 62.300 0.020 0.000 0.945 94 V CB 2.039 33.878 31.823 0.026 0.000 1.017 94 V HN 0.314 nan 8.190 nan 0.000 0.428 95 K N 1.461 121.869 120.400 0.013 0.000 2.334 95 K HA 0.314 4.634 4.320 -0.000 0.000 0.195 95 K C -0.101 176.499 176.600 0.001 0.000 1.045 95 K CA 1.242 57.532 56.287 0.005 0.000 1.004 95 K CB 0.018 32.519 32.500 0.001 0.000 0.837 95 K HN 1.112 nan 8.250 nan 0.000 0.510 96 D N -4.453 115.954 120.400 0.013 0.000 2.665 96 D HA 0.143 4.783 4.640 -0.000 0.000 0.287 96 D C 0.328 176.660 176.300 0.053 0.000 1.266 96 D CA -0.652 53.358 54.000 0.016 0.000 0.830 96 D CB 0.365 41.158 40.800 -0.011 0.000 1.356 96 D HN -0.242 nan 8.370 nan 0.000 0.437 97 T N -0.725 113.879 114.554 0.082 0.000 2.720 97 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 97 T C 1.530 176.278 174.700 0.080 0.000 1.037 97 T CA 1.826 63.992 62.100 0.110 0.000 1.144 97 T CB -0.270 68.677 68.868 0.131 0.000 0.864 97 T HN 0.374 nan 8.240 nan 0.000 0.444 98 K N 1.323 121.755 120.400 0.053 0.000 2.063 98 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 98 K C 2.251 178.881 176.600 0.051 0.000 1.048 98 K CA 1.526 57.843 56.287 0.049 0.000 0.928 98 K CB -0.258 32.259 32.500 0.029 0.000 0.713 98 K HN 0.466 nan 8.250 nan 0.000 0.442 99 E N -0.705 119.520 120.200 0.042 0.000 2.153 99 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 99 E C 1.706 178.339 176.600 0.055 0.000 0.988 99 E CA 0.901 57.326 56.400 0.042 0.000 0.811 99 E CB -0.139 29.579 29.700 0.030 0.000 0.746 99 E HN 0.383 nan 8.360 nan 0.000 0.466 100 A N 1.257 124.115 122.820 0.063 0.000 1.859 100 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 100 A C 2.194 179.840 177.584 0.103 0.000 1.198 100 A CA 1.631 53.717 52.037 0.082 0.000 0.629 100 A CB -0.893 18.154 19.000 0.079 0.000 0.830 100 A HN 0.322 nan 8.150 nan 0.000 0.446 101 L N -0.730 120.557 121.223 0.107 0.000 2.046 101 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 101 L C 2.208 179.137 176.870 0.099 0.000 1.077 101 L CA 1.444 56.359 54.840 0.124 0.000 0.747 101 L CB -0.794 41.346 42.059 0.135 0.000 0.896 101 L HN 0.313 nan 8.230 nan 0.000 0.432 102 D N 0.230 120.676 120.400 0.076 0.000 2.097 102 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 102 D C 2.197 178.536 176.300 0.065 0.000 0.989 102 D CA 1.185 55.222 54.000 0.061 0.000 0.827 102 D CB -0.060 40.768 40.800 0.047 0.000 0.966 102 D HN 0.027 nan 8.370 nan 0.000 0.456 103 K N 0.270 120.712 120.400 0.071 0.000 2.103 103 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 103 K C 2.106 178.765 176.600 0.099 0.000 1.048 103 K CA 0.450 56.782 56.287 0.076 0.000 0.930 103 K CB -0.288 32.257 32.500 0.074 0.000 0.716 103 K HN 0.200 nan 8.250 nan 0.000 0.444 104 I N -0.152 120.488 120.570 0.117 0.000 2.286 104 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 104 I C 2.281 178.448 176.117 0.084 0.000 1.104 104 I CA 1.075 62.450 61.300 0.125 0.000 1.397 104 I CB -0.135 37.933 38.000 0.114 0.000 1.072 104 I HN 0.227 nan 8.210 nan 0.000 0.417 105 E N 1.900 122.146 120.200 0.077 0.000 2.017 105 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 105 E C 1.962 178.592 176.600 0.050 0.000 0.997 105 E CA 2.007 58.443 56.400 0.060 0.000 0.804 105 E CB -0.323 29.411 29.700 0.057 0.000 0.757 105 E HN 0.579 nan 8.360 nan 0.000 0.448 106 E N 0.217 120.447 120.200 0.050 0.000 2.338 106 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 106 E C 1.995 178.622 176.600 0.045 0.000 1.007 106 E CA 0.998 57.423 56.400 0.042 0.000 0.849 106 E CB -0.192 29.531 29.700 0.038 0.000 0.774 106 E HN 0.454 nan 8.360 nan 0.000 0.506 107 E N 1.145 121.380 120.200 0.058 0.000 2.028 107 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 107 E C 2.198 178.829 176.600 0.051 0.000 0.988 107 E CA 1.379 57.818 56.400 0.064 0.000 0.799 107 E CB 0.069 29.828 29.700 0.098 0.000 0.755 107 E HN 0.411 nan 8.360 nan 0.000 0.447 108 Q N 0.392 120.219 119.800 0.045 0.000 1.993 108 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 108 Q C 1.957 177.974 176.000 0.028 0.000 0.984 108 Q CA 1.658 57.480 55.803 0.032 0.000 0.837 108 Q CB -0.350 28.404 28.738 0.027 0.000 0.902 108 Q HN 0.327 nan 8.270 nan 0.000 0.423 109 N N 0.684 119.400 118.700 0.028 0.000 2.132 109 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 109 N C 1.687 177.210 175.510 0.022 0.000 1.015 109 N CA 1.069 54.133 53.050 0.023 0.000 0.864 109 N CB -0.086 38.415 38.487 0.023 0.000 1.006 109 N HN 0.170 nan 8.380 nan 0.000 0.430 110 K N 0.703 121.118 120.400 0.025 0.000 1.985 110 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 110 K C 2.559 179.172 176.600 0.022 0.000 1.047 110 K CA 1.674 57.975 56.287 0.024 0.000 0.932 110 K CB -0.199 32.318 32.500 0.027 0.000 0.716 110 K HN 0.183 nan 8.250 nan 0.000 0.439 111 S N 1.050 116.765 115.700 0.025 0.000 2.399 111 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 111 S C 1.661 176.272 174.600 0.018 0.000 1.022 111 S CA 1.037 59.250 58.200 0.022 0.000 0.983 111 S CB -0.114 63.102 63.200 0.026 0.000 0.803 111 S HN 0.112 nan 8.310 nan 0.000 0.480 112 K N 1.449 121.859 120.400 0.017 0.000 2.288 112 K HA 0.174 4.494 4.320 -0.000 0.000 0.201 112 K C 2.033 178.640 176.600 0.012 0.000 1.048 112 K CA 0.581 56.876 56.287 0.014 0.000 0.956 112 K CB -0.289 32.219 32.500 0.013 0.000 0.746 112 K HN 0.456 nan 8.250 nan 0.000 0.461 113 K N 1.303 121.711 120.400 0.013 0.000 2.007 113 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 113 K C 1.978 178.585 176.600 0.011 0.000 1.047 113 K CA 1.150 57.444 56.287 0.012 0.000 0.937 113 K CB -0.014 32.493 32.500 0.012 0.000 0.718 113 K HN -0.100 nan 8.250 nan 0.000 0.438 114 K N 0.861 121.268 120.400 0.012 0.000 2.160 114 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 114 K C 1.861 178.467 176.600 0.010 0.000 1.047 114 K CA 1.378 57.672 56.287 0.011 0.000 0.930 114 K CB -0.352 32.156 32.500 0.013 0.000 0.720 114 K HN 0.214 nan 8.250 nan 0.000 0.450 115 A N 1.023 123.849 122.820 0.010 0.000 1.841 115 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 115 A C 2.028 179.617 177.584 0.008 0.000 1.199 115 A CA 1.591 53.634 52.037 0.009 0.000 0.621 115 A CB -0.565 18.441 19.000 0.009 0.000 0.835 115 A HN 0.286 nan 8.150 nan 0.000 0.445 116 Q N -1.368 118.437 119.800 0.008 0.000 2.197 116 Q HA -0.272 4.068 4.340 -0.000 0.000 0.207 116 Q C 2.443 178.447 176.000 0.006 0.000 0.984 116 Q CA 2.477 58.284 55.803 0.006 0.000 0.869 116 Q CB -0.536 28.206 28.738 0.007 0.000 0.906 116 Q HN 0.915 nan 8.270 nan 0.000 0.426 117 Q N 0.157 119.962 119.800 0.007 0.000 2.250 117 Q HA 0.249 4.589 4.340 -0.000 0.000 0.200 117 Q C 2.062 178.066 176.000 0.006 0.000 0.941 117 Q CA 1.036 56.843 55.803 0.007 0.000 0.872 117 Q CB -0.392 28.351 28.738 0.007 0.000 0.965 117 Q HN 0.485 nan 8.270 nan 0.000 0.480 118 A N 0.786 123.610 122.820 0.007 0.000 2.066 118 A HA 0.360 4.680 4.320 -0.000 0.000 0.218 118 A C 2.610 180.197 177.584 0.005 0.000 1.157 118 A CA 1.636 53.677 52.037 0.006 0.000 0.670 118 A CB -0.600 18.404 19.000 0.007 0.000 0.804 118 A HN 0.950 nan 8.150 nan 0.000 0.453 119 A N 0.316 123.139 122.820 0.005 0.000 1.858 119 A HA 0.263 4.583 4.320 -0.000 0.000 0.216 119 A C 1.839 179.425 177.584 0.004 0.000 1.190 119 A CA 1.388 53.428 52.037 0.005 0.000 0.617 119 A CB -0.964 18.038 19.000 0.005 0.000 0.827 119 A HN 1.166 nan 8.150 nan 0.000 0.443 120 A N 0.553 123.376 122.820 0.004 0.000 3.063 120 A HA 0.466 4.786 4.320 -0.000 0.000 0.263 120 A C -0.538 177.048 177.584 0.004 0.000 1.736 120 A CA -0.157 51.882 52.037 0.004 0.000 1.408 120 A CB -0.551 18.451 19.000 0.004 0.000 1.108 120 A HN 0.438 nan 8.150 nan 0.000 0.621 121 D N 0.000 120.402 120.400 0.003 0.000 6.856 121 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 121 D CA 0.000 54.002 54.000 0.003 0.000 0.868 121 D CB 0.000 40.802 40.800 0.004 0.000 0.688 121 D HN 0.000 nan 8.370 nan 0.000 0.683