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 3hwg_1_A DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcIDG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.712 174.700 0.020 0.000 1.109 4 T CA 0.000 62.108 62.100 0.014 0.000 1.349 4 T CB 0.000 68.877 68.868 0.015 0.000 0.612 5 S N 1.341 117.050 115.700 0.016 0.000 2.584 5 S HA 0.597 5.067 4.470 0.000 0.000 0.280 5 S C -2.277 172.327 174.600 0.006 0.000 1.162 5 S CA -0.772 57.441 58.200 0.021 0.000 0.951 5 S CB 1.896 65.115 63.200 0.031 0.000 1.108 5 S HN 0.300 nan 8.310 nan 0.000 0.464 6 D N 2.065 122.472 120.400 0.012 0.000 2.505 6 D HA 0.692 5.332 4.640 0.000 0.000 0.249 6 D C -0.893 175.408 176.300 0.001 0.000 1.082 6 D CA -0.198 53.803 54.000 0.001 0.000 0.839 6 D CB 1.407 42.213 40.800 0.009 0.000 1.317 6 D HN 0.296 nan 8.370 nan 0.000 0.497 7 L N 1.967 123.173 121.223 -0.028 0.000 2.401 7 L HA 0.523 4.863 4.340 0.000 0.000 0.266 7 L C -0.029 176.820 176.870 -0.034 0.000 0.991 7 L CA -1.013 53.803 54.840 -0.040 0.000 0.818 7 L CB 2.241 44.238 42.059 -0.102 0.000 1.321 7 L HN 0.209 nan 8.230 nan 0.000 0.413 8 I N 3.675 124.218 120.570 -0.045 0.000 2.618 8 I HA 0.067 4.237 4.170 0.000 0.000 0.284 8 I C -1.893 174.282 176.117 0.097 0.000 1.146 8 I CA -1.264 60.033 61.300 -0.006 0.000 1.425 8 I CB 0.491 38.461 38.000 -0.051 0.000 1.383 8 I HN 0.281 nan 8.210 nan 0.000 0.562 9 P HA 0.088 nan 4.420 nan 0.000 0.269 9 P C -0.642 176.623 177.300 -0.058 0.000 1.209 9 P CA -0.363 62.736 63.100 -0.003 0.000 0.776 9 P CB 0.573 32.241 31.700 -0.054 0.000 0.876 10 A N 4.988 127.741 122.820 -0.111 0.000 2.498 10 A HA 0.341 4.661 4.320 0.000 0.000 0.239 10 A C -1.759 175.554 177.584 -0.451 0.000 1.068 10 A CA -0.763 51.009 52.037 -0.443 0.000 0.766 10 A CB -1.205 17.715 19.000 -0.134 0.000 1.003 10 A HN 0.446 nan 8.150 nan 0.000 0.497 11 P HA 0.286 nan 4.420 nan 0.000 0.274 11 P C -2.687 174.444 177.300 -0.282 0.000 1.237 11 P CA -1.261 61.593 63.100 -0.412 0.000 0.793 11 P CB -0.255 31.157 31.700 -0.480 0.000 0.977 12 P HA 0.104 nan 4.420 nan 0.000 0.271 12 P C 0.892 178.059 177.300 -0.222 0.000 1.216 12 P CA -0.263 62.731 63.100 -0.177 0.000 0.776 12 P CB 0.550 32.167 31.700 -0.138 0.000 0.881 13 L N 2.458 123.566 121.223 -0.191 0.000 2.261 13 L HA -0.201 4.139 4.340 0.000 0.000 0.216 13 L C 2.601 179.347 176.870 -0.206 0.000 1.114 13 L CA 2.200 56.902 54.840 -0.230 0.000 0.777 13 L CB -1.610 40.360 42.059 -0.148 0.000 0.910 13 L HN 0.475 nan 8.230 nan 0.000 0.440 14 S N -1.097 114.511 115.700 -0.155 0.000 2.419 14 S HA -0.220 4.250 4.470 0.000 0.000 0.235 14 S C 1.850 176.374 174.600 -0.126 0.000 1.019 14 S CA 0.970 59.097 58.200 -0.123 0.000 0.982 14 S CB -0.405 62.737 63.200 -0.096 0.000 0.789 14 S HN 0.476 nan 8.310 nan 0.000 0.490 15 K N 0.668 120.968 120.400 -0.167 0.000 2.487 15 K HA 0.222 4.542 4.320 0.000 0.000 0.192 15 K C -0.575 175.946 176.600 -0.131 0.000 1.027 15 K CA 0.101 56.297 56.287 -0.151 0.000 1.054 15 K CB 0.357 32.737 32.500 -0.199 0.000 0.824 15 K HN 0.246 nan 8.250 nan 0.000 0.510 16 V N 3.722 123.510 119.914 -0.209 0.000 2.293 16 V HA 0.192 4.312 4.120 0.000 0.000 0.275 16 V C -2.347 173.672 176.094 -0.126 0.000 1.021 16 V CA -2.116 60.070 62.300 -0.189 0.000 0.815 16 V CB 0.819 32.249 31.823 -0.655 0.000 1.025 16 V HN 0.012 nan 8.190 nan 0.000 0.448 17 P HA 0.240 nan 4.420 nan 0.000 0.270 17 P C -0.754 176.467 177.300 -0.132 0.000 1.223 17 P CA -0.377 62.662 63.100 -0.102 0.000 0.785 17 P CB 0.725 32.356 31.700 -0.115 0.000 0.923 18 L N 1.525 122.680 121.223 -0.114 0.000 2.329 18 L HA 0.422 4.762 4.340 0.000 0.000 0.279 18 L C -0.334 176.485 176.870 -0.085 0.000 1.014 18 L CA -0.920 53.847 54.840 -0.120 0.000 0.814 18 L CB 1.571 43.560 42.059 -0.116 0.000 1.257 18 L HN 0.165 nan 8.230 nan 0.000 0.424 19 Q N 2.472 122.225 119.800 -0.080 0.000 2.244 19 Q HA 0.202 4.542 4.340 0.000 0.000 0.278 19 Q C -0.591 175.446 176.000 0.061 0.000 1.093 19 Q CA 0.320 56.121 55.803 -0.002 0.000 0.916 19 Q CB 0.565 29.327 28.738 0.041 0.000 1.159 19 Q HN 0.650 nan 8.270 nan 0.000 0.384 20 Q N 3.440 123.274 119.800 0.057 0.000 2.392 20 Q HA 0.108 4.448 4.340 0.000 0.000 0.262 20 Q C 0.036 176.114 176.000 0.129 0.000 1.003 20 Q CA 0.216 56.062 55.803 0.070 0.000 0.888 20 Q CB 0.348 29.113 28.738 0.045 0.000 1.260 20 Q HN 1.000 nan 8.270 nan 0.000 0.435 21 N N 0.560 119.331 118.700 0.120 0.000 2.669 21 N HA -0.225 4.515 4.740 0.000 0.000 0.266 21 N C -1.120 174.518 175.510 0.214 0.000 1.024 21 N CA 0.274 53.404 53.050 0.133 0.000 0.766 21 N CB -0.889 37.652 38.487 0.090 0.000 0.898 21 N HN 0.763 nan 8.380 nan 0.000 0.548 22 F N 1.756 121.770 119.950 0.107 0.000 2.543 22 F HA 0.082 4.609 4.527 0.000 0.000 0.375 22 F C 0.541 176.452 175.800 0.185 0.000 1.075 22 F CA 0.050 58.162 58.000 0.187 0.000 1.225 22 F CB 0.607 39.664 39.000 0.096 0.000 1.099 22 F HN 0.179 nan 8.300 nan 0.000 0.561 23 Q N 6.323 125.836 119.800 -0.479 0.000 2.430 23 Q HA 0.077 4.417 4.340 0.000 0.000 0.245 23 Q C 0.690 176.308 176.000 -0.637 0.000 1.021 23 Q CA -0.336 55.168 55.803 -0.499 0.000 0.867 23 Q CB 1.082 29.464 28.738 -0.594 0.000 1.210 23 Q HN 0.799 nan 8.270 nan 0.000 0.487 24 D N 2.194 122.413 120.400 -0.302 0.000 2.178 24 D HA -0.211 4.429 4.640 0.000 0.000 0.202 24 D C 0.993 177.424 176.300 0.218 0.000 0.974 24 D CA 1.177 55.244 54.000 0.112 0.000 0.841 24 D CB -0.009 40.980 40.800 0.314 0.000 0.953 24 D HN 0.430 nan 8.370 nan 0.000 0.478 25 N N 1.000 119.733 118.700 0.055 0.000 2.188 25 N HA -0.207 4.533 4.740 0.000 0.000 0.184 25 N C 1.635 177.183 175.510 0.062 0.000 1.018 25 N CA 1.015 54.107 53.050 0.070 0.000 0.858 25 N CB -0.699 37.789 38.487 0.001 0.000 0.989 25 N HN 0.357 nan 8.380 nan 0.000 0.426 26 Q N -0.966 118.801 119.800 -0.055 0.000 2.378 26 Q HA 0.073 4.413 4.340 0.000 0.000 0.205 26 Q C 0.998 177.147 176.000 0.248 0.000 0.954 26 Q CA 0.397 56.157 55.803 -0.071 0.000 0.901 26 Q CB -0.119 28.319 28.738 -0.500 0.000 0.981 26 Q HN 0.384 nan 8.270 nan 0.000 0.483 27 F N 1.448 121.546 119.950 0.246 0.000 2.780 27 F HA 0.036 4.563 4.527 0.000 0.000 0.299 27 F C 0.916 176.925 175.800 0.348 0.000 1.146 27 F CA -0.039 58.235 58.000 0.457 0.000 1.428 27 F CB 0.459 39.736 39.000 0.461 0.000 1.115 27 F HN -0.026 nan 8.300 nan 0.000 0.583 28 Q N 0.378 120.367 119.800 0.314 0.000 2.584 28 Q HA 0.377 4.717 4.340 0.000 0.000 0.235 28 Q C 0.699 176.673 176.000 -0.042 0.000 1.079 28 Q CA 0.824 56.758 55.803 0.218 0.000 0.977 28 Q CB 0.267 29.137 28.738 0.220 0.000 1.293 28 Q HN 0.447 nan 8.270 nan 0.000 0.553 29 G N 0.607 109.386 108.800 -0.036 0.000 2.582 29 G HA2 -0.232 3.728 3.960 0.000 0.000 0.222 29 G HA3 -0.232 3.728 3.960 0.000 0.000 0.222 29 G C -1.193 173.538 174.900 -0.280 0.000 1.311 29 G CA -0.397 44.591 45.100 -0.187 0.000 0.915 29 G HN 0.577 nan 8.290 nan 0.000 0.528 30 K N -0.545 119.620 120.400 -0.392 0.000 2.234 30 K HA 0.543 4.863 4.320 0.000 0.000 0.282 30 K C -0.932 175.263 176.600 -0.675 0.000 1.039 30 K CA -0.594 55.438 56.287 -0.426 0.000 0.928 30 K CB 0.561 32.816 32.500 -0.410 0.000 1.039 30 K HN 0.465 nan 8.250 nan 0.000 0.470 31 W N 3.531 124.542 121.300 -0.481 0.000 2.702 31 W HA 0.316 4.976 4.660 0.000 0.000 0.331 31 W C -0.973 175.242 176.519 -0.507 0.000 1.049 31 W CA -0.708 56.319 57.345 -0.529 0.000 1.230 31 W CB 1.022 29.958 29.460 -0.873 0.000 1.408 31 W HN 0.433 nan 8.180 nan 0.000 0.492 32 Y N 1.591 121.954 120.300 0.105 0.000 2.308 32 Y HA 0.371 4.921 4.550 0.000 0.000 0.329 32 Y C 0.452 176.400 175.900 0.080 0.000 1.111 32 Y CA -0.952 57.175 58.100 0.046 0.000 1.179 32 Y CB 0.761 39.245 38.460 0.039 0.000 1.201 32 Y HN -0.013 nan 8.280 nan 0.000 0.483 33 V N 5.314 125.267 119.914 0.064 0.000 2.338 33 V HA -0.006 4.114 4.120 0.000 0.000 0.255 33 V C 0.755 176.830 176.094 -0.031 0.000 1.082 33 V CA -0.018 62.254 62.300 -0.047 0.000 0.951 33 V CB 0.345 31.821 31.823 -0.578 0.000 1.102 33 V HN 0.856 nan 8.190 nan 0.000 0.489 34 V N 3.683 123.624 119.914 0.047 0.000 3.174 34 V HA 0.493 4.613 4.120 0.000 0.000 0.254 34 V C 0.869 176.994 176.094 0.053 0.000 1.120 34 V CA 1.273 63.618 62.300 0.076 0.000 1.114 34 V CB 0.227 32.124 31.823 0.124 0.000 0.756 34 V HN 0.731 nan 8.190 nan 0.000 0.467 35 G N 0.242 108.904 108.800 -0.231 0.000 2.638 35 G HA2 0.641 4.601 3.960 0.000 0.000 0.302 35 G HA3 0.641 4.601 3.960 0.000 0.000 0.302 35 G C -1.904 172.712 174.900 -0.475 0.000 1.365 35 G CA -0.531 44.204 45.100 -0.609 0.000 0.987 35 G HN 0.267 nan 8.290 nan 0.000 0.495 36 L N 1.459 122.585 121.223 -0.162 0.000 2.439 36 L HA 0.790 5.130 4.340 0.000 0.000 0.270 36 L C -0.520 176.457 176.870 0.178 0.000 0.972 36 L CA -0.804 54.080 54.840 0.073 0.000 0.836 36 L CB 1.841 43.928 42.059 0.047 0.000 1.255 36 L HN 0.791 nan 8.230 nan 0.000 0.404 37 A N 3.087 126.057 122.820 0.251 0.000 2.475 37 A HA 1.006 5.326 4.320 0.000 0.000 0.301 37 A C -0.582 176.976 177.584 -0.043 0.000 1.059 37 A CA 0.045 52.117 52.037 0.059 0.000 0.710 37 A CB 2.070 21.016 19.000 -0.091 0.000 1.288 37 A HN 0.917 nan 8.150 nan 0.000 0.408 38 G N 0.228 108.935 108.800 -0.155 0.000 2.338 38 G HA2 0.412 4.372 3.960 0.000 0.000 0.295 38 G HA3 0.412 4.372 3.960 0.000 0.000 0.295 38 G C -0.099 174.574 174.900 -0.379 0.000 1.461 38 G CA 0.081 44.921 45.100 -0.432 0.000 0.817 38 G HN 1.150 nan 8.290 nan 0.000 0.556 39 N N -0.739 117.553 118.700 -0.680 0.000 2.457 39 N HA 0.146 4.886 4.740 0.000 0.000 0.180 39 N C 1.523 177.047 175.510 0.024 0.000 1.050 39 N CA 1.525 54.359 53.050 -0.361 0.000 0.906 39 N CB 0.160 38.474 38.487 -0.288 0.000 0.968 39 N HN 0.857 nan 8.380 nan 0.000 0.445 40 A N -0.059 122.796 122.820 0.059 0.000 2.390 40 A HA 0.347 4.667 4.320 0.000 0.000 0.232 40 A C 0.204 177.802 177.584 0.024 0.000 1.233 40 A CA -0.389 51.715 52.037 0.111 0.000 0.907 40 A CB 0.132 19.190 19.000 0.097 0.000 0.967 40 A HN 0.127 nan 8.150 nan 0.000 0.512 41 I N 1.773 122.362 120.570 0.031 0.000 2.342 41 I HA 0.335 4.505 4.170 0.000 0.000 0.291 41 I C -0.579 175.454 176.117 -0.139 0.000 1.010 41 I CA -0.364 60.915 61.300 -0.035 0.000 1.308 41 I CB 0.907 38.891 38.000 -0.026 0.000 1.400 41 I HN 0.001 nan 8.210 nan 0.000 0.488 42 L N 6.081 127.196 121.223 -0.180 0.000 2.365 42 L HA 0.456 4.796 4.340 0.000 0.000 0.273 42 L C 0.307 177.084 176.870 -0.155 0.000 1.000 42 L CA -0.714 53.959 54.840 -0.278 0.000 0.819 42 L CB 1.992 43.914 42.059 -0.228 0.000 1.284 42 L HN 0.629 nan 8.230 nan 0.000 0.418 43 R N 1.638 122.051 120.500 -0.146 0.000 2.491 43 R HA 0.291 4.631 4.340 0.000 0.000 0.283 43 R C -0.688 175.580 176.300 -0.052 0.000 1.072 43 R CA 0.027 56.088 56.100 -0.065 0.000 1.048 43 R CB 0.631 30.908 30.300 -0.038 0.000 0.983 43 R HN 0.689 nan 8.270 nan 0.000 0.450 44 E N 1.780 121.965 120.200 -0.025 0.000 2.290 44 E HA 0.162 4.512 4.350 0.000 0.000 0.274 44 E C -1.198 175.401 176.600 -0.002 0.000 0.889 44 E CA -0.801 55.587 56.400 -0.020 0.000 0.760 44 E CB 1.489 31.172 29.700 -0.029 0.000 1.206 44 E HN 0.818 nan 8.360 nan 0.000 0.419 45 D N 0.606 121.006 120.400 -0.001 0.000 2.454 45 D HA 0.142 4.782 4.640 0.000 0.000 0.214 45 D C 1.720 178.023 176.300 0.006 0.000 1.088 45 D CA 0.474 54.479 54.000 0.008 0.000 0.855 45 D CB 0.171 40.977 40.800 0.009 0.000 1.025 45 D HN 0.503 nan 8.370 nan 0.000 0.502 46 K N 0.657 121.057 120.400 -0.001 0.000 2.167 46 K HA 0.074 4.394 4.320 0.000 0.000 0.203 46 K C 0.728 177.326 176.600 -0.004 0.000 1.052 46 K CA 1.219 57.504 56.287 -0.003 0.000 0.956 46 K CB -0.576 31.919 32.500 -0.008 0.000 0.735 46 K HN 0.152 nan 8.250 nan 0.000 0.451 47 D N 0.780 121.176 120.400 -0.006 0.000 2.405 47 D HA 0.318 4.958 4.640 0.000 0.000 0.264 47 D C -3.022 173.278 176.300 0.001 0.000 1.240 47 D CA -1.191 52.806 54.000 -0.006 0.000 0.893 47 D CB 1.618 42.406 40.800 -0.020 0.000 1.198 47 D HN 0.322 nan 8.370 nan 0.000 0.514 48 P HA 0.113 nan 4.420 nan 0.000 0.266 48 P C -0.034 177.289 177.300 0.039 0.000 1.195 48 P CA -0.223 62.896 63.100 0.031 0.000 0.768 48 P CB 0.485 32.211 31.700 0.044 0.000 0.838 49 Q N 2.924 122.752 119.800 0.047 0.000 2.263 49 Q HA -0.003 4.337 4.340 0.000 0.000 0.289 49 Q C -0.456 175.603 176.000 0.099 0.000 1.061 49 Q CA 0.970 56.812 55.803 0.066 0.000 0.927 49 Q CB 0.107 28.891 28.738 0.076 0.000 1.154 49 Q HN 0.213 nan 8.270 nan 0.000 0.378 50 K N 3.799 124.269 120.400 0.116 0.000 2.174 50 K HA 0.206 4.526 4.320 0.000 0.000 0.275 50 K C 0.098 176.820 176.600 0.204 0.000 1.015 50 K CA -0.501 55.877 56.287 0.151 0.000 0.933 50 K CB 0.897 33.502 32.500 0.175 0.000 1.025 50 K HN 0.728 nan 8.250 nan 0.000 0.463 51 M N 4.152 123.852 119.600 0.166 0.000 2.251 51 M HA 0.010 4.490 4.480 0.000 0.000 0.343 51 M C -0.991 175.457 176.300 0.247 0.000 1.245 51 M CA 0.441 55.830 55.300 0.148 0.000 1.061 51 M CB 0.192 32.847 32.600 0.092 0.000 1.723 51 M HN 0.581 nan 8.290 nan 0.000 0.449 52 Y N 2.765 123.154 120.300 0.148 0.000 2.662 52 Y HA 0.918 5.468 4.550 0.000 0.000 0.335 52 Y C -1.334 174.667 175.900 0.168 0.000 1.066 52 Y CA -1.306 56.876 58.100 0.137 0.000 1.116 52 Y CB 0.869 39.381 38.460 0.086 0.000 1.308 52 Y HN 0.729 nan 8.280 nan 0.000 0.502 53 A N 0.472 123.442 122.820 0.252 0.000 2.374 53 A HA 0.813 5.133 4.320 0.000 0.000 0.317 53 A C -1.162 176.495 177.584 0.121 0.000 1.094 53 A CA -0.798 51.269 52.037 0.049 0.000 0.765 53 A CB 1.336 20.277 19.000 -0.097 0.000 1.268 53 A HN 0.765 nan 8.150 nan 0.000 0.438 54 T N 1.878 116.440 114.554 0.013 0.000 2.840 54 T HA 0.525 4.875 4.350 0.000 0.000 0.287 54 T C -0.837 173.848 174.700 -0.025 0.000 0.991 54 T CA 0.016 62.135 62.100 0.032 0.000 0.964 54 T CB 0.530 69.472 68.868 0.122 0.000 0.954 54 T HN 0.387 nan 8.240 nan 0.000 0.438 55 I N 3.370 123.892 120.570 -0.079 0.000 2.354 55 I HA 0.369 4.539 4.170 0.000 0.000 0.292 55 I C -0.748 175.301 176.117 -0.113 0.000 0.989 55 I CA -0.590 60.677 61.300 -0.055 0.000 1.188 55 I CB 0.735 38.699 38.000 -0.061 0.000 1.342 55 I HN 0.592 nan 8.210 nan 0.000 0.457 56 Y N 3.464 123.717 120.300 -0.079 0.000 2.335 56 Y HA 0.508 5.058 4.550 0.000 0.000 0.339 56 Y C 0.190 176.140 175.900 0.082 0.000 0.987 56 Y CA -0.478 57.580 58.100 -0.070 0.000 1.140 56 Y CB 1.413 39.750 38.460 -0.204 0.000 1.173 56 Y HN 0.384 nan 8.280 nan 0.000 0.486 57 E N 4.294 124.661 120.200 0.280 0.000 2.216 57 E HA 0.346 4.696 4.350 0.000 0.000 0.260 57 E C -0.710 176.086 176.600 0.328 0.000 0.880 57 E CA -0.834 55.717 56.400 0.252 0.000 0.765 57 E CB 2.119 31.879 29.700 0.099 0.000 1.174 57 E HN 0.588 nan 8.360 nan 0.000 0.417 58 L N 3.295 124.696 121.223 0.296 0.000 2.410 58 L HA 0.305 4.645 4.340 0.000 0.000 0.273 58 L C 0.875 177.779 176.870 0.057 0.000 1.144 58 L CA 0.142 55.040 54.840 0.096 0.000 0.863 58 L CB 0.507 42.588 42.059 0.036 0.000 1.140 58 L HN 0.399 nan 8.230 nan 0.000 0.463 59 K N 2.051 122.466 120.400 0.026 0.000 2.399 59 K HA 0.270 4.590 4.320 0.000 0.000 0.247 59 K C 1.215 177.823 176.600 0.013 0.000 1.036 59 K CA 0.119 56.419 56.287 0.022 0.000 0.977 59 K CB 0.448 32.961 32.500 0.022 0.000 1.272 59 K HN 0.601 nan 8.250 nan 0.000 0.501 60 E N 1.272 121.480 120.200 0.014 0.000 2.110 60 E HA -0.188 4.162 4.350 0.000 0.000 0.193 60 E C 1.183 177.792 176.600 0.014 0.000 0.988 60 E CA 1.972 58.380 56.400 0.012 0.000 0.804 60 E CB -0.800 28.907 29.700 0.011 0.000 0.745 60 E HN 0.741 nan 8.360 nan 0.000 0.458 61 D N -1.124 119.286 120.400 0.018 0.000 2.336 61 D HA 0.037 4.677 4.640 0.000 0.000 0.229 61 D C 0.296 176.614 176.300 0.029 0.000 1.061 61 D CA 0.544 54.559 54.000 0.025 0.000 0.875 61 D CB 0.406 41.224 40.800 0.031 0.000 0.904 61 D HN 0.131 nan 8.370 nan 0.000 0.525 62 K N -1.149 119.258 120.400 0.012 0.000 3.446 62 K HA -0.126 4.194 4.320 0.000 0.000 0.312 62 K C -0.387 176.203 176.600 -0.018 0.000 1.329 62 K CA 0.590 56.873 56.287 -0.007 0.000 0.935 62 K CB -2.484 30.031 32.500 0.026 0.000 1.281 62 K HN 0.225 nan 8.250 nan 0.000 0.457 63 S N -0.079 115.632 115.700 0.017 0.000 2.586 63 S HA 0.458 4.928 4.470 0.000 0.000 0.274 63 S C -0.055 174.550 174.600 0.007 0.000 1.281 63 S CA -0.601 57.638 58.200 0.064 0.000 1.035 63 S CB 0.439 63.706 63.200 0.112 0.000 0.962 63 S HN 0.200 nan 8.310 nan 0.000 0.512 64 Y N 1.807 122.193 120.300 0.144 0.000 2.316 64 Y HA 0.220 4.770 4.550 0.000 0.000 0.331 64 Y C 0.834 176.696 175.900 -0.063 0.000 1.083 64 Y CA -0.659 57.481 58.100 0.066 0.000 1.206 64 Y CB 0.674 39.179 38.460 0.076 0.000 1.195 64 Y HN 0.497 nan 8.280 nan 0.000 0.497 65 N N 2.724 121.484 118.700 0.099 0.000 2.411 65 N HA 0.201 4.941 4.740 0.000 0.000 0.259 65 N C -1.216 174.174 175.510 -0.200 0.000 1.103 65 N CA -0.088 52.925 53.050 -0.061 0.000 0.954 65 N CB 1.330 39.793 38.487 -0.041 0.000 1.085 65 N HN 0.274 nan 8.380 nan 0.000 0.485 66 V N 2.628 122.291 119.914 -0.418 0.000 2.334 66 V HA 0.321 4.441 4.120 0.000 0.000 0.281 66 V C 0.136 175.975 176.094 -0.427 0.000 1.016 66 V CA -0.554 61.350 62.300 -0.661 0.000 0.832 66 V CB 1.337 32.423 31.823 -1.228 0.000 0.999 66 V HN 0.504 nan 8.190 nan 0.000 0.439 67 T N 3.595 117.981 114.554 -0.279 0.000 2.772 67 T HA 0.372 4.722 4.350 0.000 0.000 0.288 67 T C 0.098 174.790 174.700 -0.015 0.000 0.994 67 T CA -0.238 61.796 62.100 -0.110 0.000 0.951 67 T CB 1.224 70.070 68.868 -0.037 0.000 0.933 67 T HN 0.562 nan 8.240 nan 0.000 0.447 68 S N 2.155 117.903 115.700 0.080 0.000 2.508 68 S HA 0.541 5.011 4.470 0.000 0.000 0.284 68 S C -0.318 174.373 174.600 0.153 0.000 1.192 68 S CA -0.653 57.650 58.200 0.172 0.000 1.070 68 S CB 1.495 64.844 63.200 0.248 0.000 1.004 68 S HN 0.575 nan 8.310 nan 0.000 0.493 69 V N 6.461 126.449 119.914 0.124 0.000 2.357 69 V HA 0.538 4.658 4.120 0.000 0.000 0.284 69 V C -1.303 174.793 176.094 0.004 0.000 1.018 69 V CA -0.572 61.700 62.300 -0.048 0.000 0.841 69 V CB 0.696 32.516 31.823 -0.005 0.000 0.991 69 V HN 0.674 nan 8.190 nan 0.000 0.437 70 L N 6.794 127.955 121.223 -0.103 0.000 2.346 70 L HA 0.519 4.859 4.340 0.000 0.000 0.276 70 L C -0.613 176.279 176.870 0.037 0.000 1.006 70 L CA -0.472 54.357 54.840 -0.017 0.000 0.817 70 L CB 1.679 43.656 42.059 -0.138 0.000 1.272 70 L HN 0.692 nan 8.230 nan 0.000 0.421 71 F N 3.495 123.415 119.950 -0.049 0.000 2.375 71 F HA 0.589 5.116 4.527 0.000 0.000 0.362 71 F C 0.254 176.027 175.800 -0.045 0.000 1.129 71 F CA -0.583 57.390 58.000 -0.045 0.000 1.154 71 F CB 0.306 39.302 39.000 -0.006 0.000 1.205 71 F HN 0.616 nan 8.300 nan 0.000 0.513 72 R N 3.387 123.680 120.500 -0.344 0.000 2.564 72 R HA 0.651 4.991 4.340 0.000 0.000 0.284 72 R C 0.458 176.546 176.300 -0.353 0.000 1.031 72 R CA -0.417 55.467 56.100 -0.360 0.000 0.904 72 R CB 0.299 30.478 30.300 -0.201 0.000 1.199 72 R HN 1.299 nan 8.270 nan 0.000 0.443 73 K N 0.130 120.317 120.400 -0.356 0.000 3.096 73 K HA -0.156 4.164 4.320 0.000 0.000 0.266 73 K C 0.935 177.399 176.600 -0.227 0.000 1.043 73 K CA 2.006 58.150 56.287 -0.238 0.000 0.758 73 K CB -3.041 29.374 32.500 -0.141 0.000 1.260 73 K HN 2.355 nan 8.250 nan 0.000 0.481 74 K N -2.536 117.624 120.400 -0.400 0.000 3.349 74 K HA -0.203 4.117 4.320 0.000 0.000 0.310 74 K C 0.263 176.928 176.600 0.108 0.000 1.267 74 K CA 2.257 58.460 56.287 -0.140 0.000 0.920 74 K CB -1.934 30.568 32.500 0.003 0.000 1.240 74 K HN 1.138 nan 8.250 nan 0.000 0.453 75 K N -1.461 118.945 120.400 0.010 0.000 2.444 75 K HA 0.575 4.895 4.320 0.000 0.000 0.252 75 K C -0.308 176.384 176.600 0.153 0.000 0.993 75 K CA -0.625 55.736 56.287 0.123 0.000 0.847 75 K CB 2.314 34.843 32.500 0.048 0.000 1.340 75 K HN 0.164 nan 8.250 nan 0.000 0.446 76 c N 2.051 120.722 118.600 0.120 0.000 2.373 76 c HA 0.292 4.862 4.570 0.000 0.000 0.354 76 c C -0.378 173.577 174.090 -0.225 0.000 1.249 76 c CA -0.835 55.464 56.329 -0.051 0.000 1.784 76 c CB -0.754 41.695 42.510 -0.103 0.000 2.408 76 c HN 0.574 nan 8.230 nan 0.000 0.542 77 D N 1.555 121.793 120.400 -0.269 0.000 2.177 77 D HA 0.402 5.042 4.640 0.000 0.000 0.247 77 D C -0.814 175.275 176.300 -0.352 0.000 1.063 77 D CA -0.015 53.868 54.000 -0.194 0.000 0.867 77 D CB 0.733 41.475 40.800 -0.096 0.000 1.168 77 D HN 0.495 nan 8.370 nan 0.000 0.445 78 Y N 0.885 121.240 120.300 0.092 0.000 2.328 78 Y HA 0.234 4.784 4.550 0.000 0.000 0.333 78 Y C -0.286 175.720 175.900 0.177 0.000 0.958 78 Y CA -0.996 57.163 58.100 0.099 0.000 1.167 78 Y CB 1.406 39.894 38.460 0.047 0.000 1.151 78 Y HN 0.379 nan 8.280 nan 0.000 0.470 79 W N 7.409 128.741 121.300 0.053 0.000 2.291 79 W HA 0.634 5.295 4.660 0.000 0.000 0.312 79 W C -1.700 174.824 176.519 0.008 0.000 1.061 79 W CA -0.820 56.531 57.345 0.010 0.000 1.296 79 W CB 0.647 30.073 29.460 -0.057 0.000 1.223 79 W HN 0.469 nan 8.180 nan 0.000 0.421 80 I N 8.098 128.375 120.570 -0.489 0.000 2.441 80 I HA 0.492 4.662 4.170 0.000 0.000 0.295 80 I C 0.190 175.926 176.117 -0.635 0.000 0.994 80 I CA -0.748 60.286 61.300 -0.443 0.000 1.144 80 I CB 1.813 39.662 38.000 -0.250 0.000 1.314 80 I HN 0.417 nan 8.210 nan 0.000 0.445 81 R N 2.595 122.806 120.500 -0.482 0.000 2.747 81 R HA 0.665 5.005 4.340 0.000 0.000 0.272 81 R C -1.652 174.471 176.300 -0.295 0.000 1.032 81 R CA -0.815 55.066 56.100 -0.365 0.000 0.896 81 R CB 1.709 31.765 30.300 -0.406 0.000 1.253 81 R HN 0.364 nan 8.270 nan 0.000 0.461 82 T N 1.549 116.035 114.554 -0.113 0.000 2.812 82 T HA 0.463 4.813 4.350 0.000 0.000 0.282 82 T C -0.852 174.010 174.700 0.270 0.000 0.990 82 T CA -0.408 61.690 62.100 -0.004 0.000 0.960 82 T CB 0.588 69.486 68.868 0.050 0.000 0.948 82 T HN 0.313 nan 8.240 nan 0.000 0.438 83 F N 2.535 122.555 119.950 0.117 0.000 2.361 83 F HA 0.604 5.131 4.527 0.000 0.000 0.364 83 F C 0.777 176.745 175.800 0.279 0.000 1.120 83 F CA -1.179 56.938 58.000 0.194 0.000 1.102 83 F CB 0.798 39.846 39.000 0.080 0.000 1.183 83 F HN 0.390 nan 8.300 nan 0.000 0.476 84 V N 5.188 125.391 119.914 0.482 0.000 2.465 84 V HA 0.426 4.546 4.120 0.000 0.000 0.279 84 V C -2.455 173.914 176.094 0.458 0.000 1.045 84 V CA -2.753 59.774 62.300 0.378 0.000 0.938 84 V CB 0.716 32.681 31.823 0.237 0.000 0.986 84 V HN 0.342 nan 8.190 nan 0.000 0.467 85 P HA 0.163 nan 4.420 nan 0.000 0.262 85 P C 0.647 177.955 177.300 0.013 0.000 1.182 85 P CA 1.001 64.196 63.100 0.159 0.000 0.761 85 P CB 0.780 32.547 31.700 0.111 0.000 0.795 86 G N 1.260 109.962 108.800 -0.163 0.000 2.773 86 G HA2 0.213 4.173 3.960 0.000 0.000 0.186 86 G HA3 0.213 4.173 3.960 0.000 0.000 0.186 86 G C 1.156 175.992 174.900 -0.107 0.000 1.411 86 G CA 0.091 45.128 45.100 -0.106 0.000 1.054 86 G HN 0.431 nan 8.290 nan 0.000 0.579 87 S N -1.123 114.518 115.700 -0.099 0.000 2.447 87 S HA 0.027 4.497 4.470 0.000 0.000 0.233 87 S C 0.822 175.368 174.600 -0.090 0.000 1.006 87 S CA 1.398 59.553 58.200 -0.075 0.000 0.957 87 S CB -0.428 62.735 63.200 -0.062 0.000 0.773 87 S HN 0.809 nan 8.310 nan 0.000 0.507 88 Q N -0.765 118.951 119.800 -0.140 0.000 2.534 88 Q HA 0.557 4.897 4.340 0.000 0.000 0.290 88 Q C -3.563 172.317 176.000 -0.199 0.000 0.991 88 Q CA -2.622 53.104 55.803 -0.129 0.000 0.783 88 Q CB 0.572 29.249 28.738 -0.102 0.000 1.470 88 Q HN -0.067 nan 8.270 nan 0.000 0.406 89 P HA 0.122 nan 4.420 nan 0.000 0.263 89 P C 0.537 177.700 177.300 -0.228 0.000 1.195 89 P CA 1.717 64.768 63.100 -0.082 0.000 0.762 89 P CB 0.463 32.224 31.700 0.101 0.000 0.799 90 G N 1.955 110.366 108.800 -0.648 0.000 2.213 90 G HA2 -0.188 3.772 3.960 0.000 0.000 0.226 90 G HA3 -0.188 3.772 3.960 0.000 0.000 0.226 90 G C -0.048 174.321 174.900 -0.885 0.000 0.992 90 G CA -0.374 44.064 45.100 -1.103 0.000 0.632 90 G HN 0.541 nan 8.290 nan 0.000 0.511 91 E N -0.602 119.060 120.200 -0.896 0.000 2.202 91 E HA 0.735 5.085 4.350 0.000 0.000 0.272 91 E C -0.906 175.088 176.600 -1.011 0.000 0.951 91 E CA -0.645 55.352 56.400 -0.672 0.000 0.813 91 E CB 1.285 30.768 29.700 -0.361 0.000 1.151 91 E HN 0.185 nan 8.360 nan 0.000 0.398 92 F N -0.345 119.538 119.950 -0.113 0.000 2.645 92 F HA 0.396 4.923 4.527 0.000 0.000 0.310 92 F C 0.214 176.000 175.800 -0.023 0.000 1.102 92 F CA -0.796 57.187 58.000 -0.029 0.000 0.952 92 F CB 2.228 41.238 39.000 0.016 0.000 1.326 92 F HN 0.239 nan 8.300 nan 0.000 0.456 93 T N 1.029 115.739 114.554 0.261 0.000 2.930 93 T HA 0.653 5.003 4.350 0.000 0.000 0.290 93 T C -1.637 173.230 174.700 0.279 0.000 1.052 93 T CA -0.581 61.656 62.100 0.228 0.000 1.017 93 T CB 1.310 70.278 68.868 0.166 0.000 1.137 93 T HN 0.528 nan 8.240 nan 0.000 0.511 94 L N 2.904 124.281 121.223 0.256 0.000 2.305 94 L HA 0.671 5.011 4.340 0.000 0.000 0.281 94 L C 0.780 177.752 176.870 0.169 0.000 1.085 94 L CA 0.186 55.133 54.840 0.177 0.000 0.813 94 L CB 0.485 42.492 42.059 -0.087 0.000 1.157 94 L HN 0.778 nan 8.230 nan 0.000 0.436 95 G N 2.833 111.741 108.800 0.179 0.000 2.432 95 G HA2 0.192 4.152 3.960 0.000 0.000 0.257 95 G HA3 0.192 4.152 3.960 0.000 0.000 0.257 95 G C 0.133 175.121 174.900 0.146 0.000 1.238 95 G CA -0.247 44.940 45.100 0.146 0.000 0.838 95 G HN 0.943 nan 8.290 nan 0.000 0.547 96 N N 0.352 119.123 118.700 0.118 0.000 2.671 96 N HA -0.196 4.544 4.740 0.000 0.000 0.261 96 N C 0.934 176.556 175.510 0.186 0.000 1.053 96 N CA 0.624 53.736 53.050 0.104 0.000 0.732 96 N CB -1.030 37.482 38.487 0.042 0.000 0.887 96 N HN 0.542 nan 8.380 nan 0.000 0.546 97 I N -0.135 120.553 120.570 0.197 0.000 2.614 97 I HA -0.194 3.976 4.170 0.000 0.000 0.258 97 I C 2.189 178.453 176.117 0.245 0.000 1.189 97 I CA 1.670 63.132 61.300 0.270 0.000 1.462 97 I CB -0.173 37.937 38.000 0.182 0.000 1.092 97 I HN 0.557 nan 8.210 nan 0.000 0.442 98 K N 0.409 120.890 120.400 0.134 0.000 2.283 98 K HA -0.143 4.178 4.320 0.000 0.000 0.202 98 K C 1.949 178.566 176.600 0.029 0.000 1.048 98 K CA 1.508 57.843 56.287 0.080 0.000 0.948 98 K CB -1.273 31.256 32.500 0.047 0.000 0.742 98 K HN 0.661 nan 8.250 nan 0.000 0.458 99 S N -0.684 114.985 115.700 -0.051 0.000 2.453 99 S HA 0.009 4.479 4.470 0.000 0.000 0.231 99 S C 0.513 174.926 174.600 -0.312 0.000 1.005 99 S CA 0.083 58.142 58.200 -0.236 0.000 0.949 99 S CB -0.554 62.396 63.200 -0.417 0.000 0.774 99 S HN 0.552 nan 8.310 nan 0.000 0.510 100 Y N 3.117 123.444 120.300 0.045 0.000 2.454 100 Y HA 0.508 5.058 4.550 0.000 0.000 0.345 100 Y C -2.641 173.303 175.900 0.075 0.000 0.970 100 Y CA -2.886 55.261 58.100 0.078 0.000 1.204 100 Y CB 0.238 38.757 38.460 0.098 0.000 1.122 100 Y HN 0.101 nan 8.280 nan 0.000 0.514 101 P HA 0.142 nan 4.420 nan 0.000 0.267 101 P C 0.932 178.314 177.300 0.136 0.000 1.209 101 P CA 0.864 64.036 63.100 0.121 0.000 0.763 101 P CB 0.936 32.686 31.700 0.082 0.000 0.816 102 G N 2.059 110.931 108.800 0.119 0.000 2.217 102 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 102 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 102 G C -0.209 174.773 174.900 0.137 0.000 0.990 102 G CA -0.234 44.935 45.100 0.116 0.000 0.627 102 G HN 0.577 nan 8.290 nan 0.000 0.522 103 L N 2.817 124.140 121.223 0.166 0.000 2.278 103 L HA 0.666 5.006 4.340 0.000 0.000 0.287 103 L C 1.674 178.639 176.870 0.157 0.000 1.072 103 L CA 1.254 56.200 54.840 0.176 0.000 0.819 103 L CB 1.210 43.388 42.059 0.197 0.000 1.176 103 L HN 0.376 nan 8.230 nan 0.000 0.435 104 T N -0.488 114.151 114.554 0.142 0.000 2.990 104 T HA 0.280 4.630 4.350 0.000 0.000 0.250 104 T C 0.664 175.439 174.700 0.125 0.000 1.041 104 T CA 0.274 62.446 62.100 0.119 0.000 1.010 104 T CB 0.071 68.996 68.868 0.094 0.000 1.003 104 T HN 0.473 nan 8.240 nan 0.000 0.499 105 S N -0.325 115.465 115.700 0.149 0.000 2.537 105 S HA 0.649 5.119 4.470 0.000 0.000 0.270 105 S C -2.470 172.265 174.600 0.225 0.000 1.142 105 S CA -0.737 57.555 58.200 0.153 0.000 0.870 105 S CB 1.809 65.071 63.200 0.104 0.000 1.112 105 S HN 0.392 nan 8.310 nan 0.000 0.466 106 Y N 3.323 123.663 120.300 0.068 0.000 2.287 106 Y HA 0.586 5.136 4.550 0.000 0.000 0.321 106 Y C -1.890 174.040 175.900 0.050 0.000 1.173 106 Y CA -0.694 57.444 58.100 0.064 0.000 1.124 106 Y CB 1.079 39.569 38.460 0.050 0.000 1.201 106 Y HN 0.702 nan 8.280 nan 0.000 0.421 107 L N 6.721 127.862 121.223 -0.137 0.000 2.365 107 L HA 0.922 5.262 4.340 0.000 0.000 0.273 107 L C -1.788 174.970 176.870 -0.187 0.000 1.000 107 L CA -0.841 53.962 54.840 -0.062 0.000 0.819 107 L CB 1.961 44.014 42.059 -0.009 0.000 1.284 107 L HN 0.339 nan 8.230 nan 0.000 0.418 108 V N 4.708 124.534 119.914 -0.147 0.000 2.604 108 V HA 0.682 4.802 4.120 0.000 0.000 0.305 108 V C -0.517 175.466 176.094 -0.185 0.000 1.043 108 V CA -0.687 61.420 62.300 -0.322 0.000 0.888 108 V CB 1.784 33.335 31.823 -0.453 0.000 0.995 108 V HN 0.795 nan 8.190 nan 0.000 0.429 109 R N 2.739 123.108 120.500 -0.217 0.000 2.502 109 R HA 0.597 4.937 4.340 0.000 0.000 0.298 109 R C -1.526 174.642 176.300 -0.221 0.000 1.018 109 R CA -0.434 55.566 56.100 -0.166 0.000 0.899 109 R CB 1.940 32.204 30.300 -0.059 0.000 1.181 109 R HN 0.563 nan 8.270 nan 0.000 0.444 110 V N 6.159 125.883 119.914 -0.317 0.000 2.403 110 V HA -0.003 4.117 4.120 0.000 0.000 0.265 110 V C 1.253 177.206 176.094 -0.236 0.000 1.034 110 V CA 0.082 62.176 62.300 -0.345 0.000 1.036 110 V CB 1.016 32.492 31.823 -0.578 0.000 1.032 110 V HN 0.733 nan 8.190 nan 0.000 0.478 111 V N 3.914 123.717 119.914 -0.185 0.000 2.407 111 V HA -0.000 4.120 4.120 0.000 0.000 0.245 111 V C 0.949 176.928 176.094 -0.192 0.000 1.041 111 V CA 1.663 63.841 62.300 -0.203 0.000 1.040 111 V CB 0.033 31.680 31.823 -0.294 0.000 0.671 111 V HN 0.993 nan 8.190 nan 0.000 0.455 112 S N -2.101 113.506 115.700 -0.154 0.000 2.552 112 S HA 0.624 5.094 4.470 0.000 0.000 0.272 112 S C -0.772 173.789 174.600 -0.065 0.000 1.150 112 S CA -0.234 57.910 58.200 -0.094 0.000 0.849 112 S CB 2.474 65.627 63.200 -0.079 0.000 1.113 112 S HN 0.224 nan 8.310 nan 0.000 0.458 113 T N 0.699 115.190 114.554 -0.104 0.000 2.977 113 T HA 0.464 4.814 4.350 0.000 0.000 0.345 113 T C -1.061 173.418 174.700 -0.369 0.000 1.562 113 T CA -0.327 61.648 62.100 -0.209 0.000 1.090 113 T CB 1.110 69.843 68.868 -0.224 0.000 1.383 113 T HN 0.916 nan 8.240 nan 0.000 0.484 114 N N 2.232 120.699 118.700 -0.389 0.000 2.203 114 N HA 0.137 4.877 4.740 0.000 0.000 0.207 114 N C 0.651 176.191 175.510 0.050 0.000 1.130 114 N CA 0.035 52.964 53.050 -0.201 0.000 0.861 114 N CB -0.598 37.758 38.487 -0.219 0.000 1.005 114 N HN 0.797 nan 8.380 nan 0.000 0.507 115 Y N -0.516 119.908 120.300 0.206 0.000 3.299 115 Y HA -0.394 4.156 4.550 0.000 0.000 0.448 115 Y C 1.055 177.020 175.900 0.109 0.000 1.224 115 Y CA 1.779 60.056 58.100 0.296 0.000 2.431 115 Y CB -1.973 36.582 38.460 0.158 0.000 0.866 115 Y HN 0.527 nan 8.280 nan 0.000 0.499 116 N N -1.569 117.221 118.700 0.151 0.000 2.184 116 N HA 0.265 5.005 4.740 0.000 0.000 0.206 116 N C 0.806 176.305 175.510 -0.018 0.000 1.151 116 N CA 0.937 53.985 53.050 -0.003 0.000 0.878 116 N CB 0.647 39.145 38.487 0.019 0.000 1.014 116 N HN 0.385 nan 8.380 nan 0.000 0.512 117 Q N -0.970 118.862 119.800 0.053 0.000 2.546 117 Q HA 0.209 4.549 4.340 0.000 0.000 0.226 117 Q C -0.715 175.496 176.000 0.351 0.000 0.769 117 Q CA 0.875 56.760 55.803 0.138 0.000 0.954 117 Q CB 0.310 29.141 28.738 0.155 0.000 1.319 117 Q HN 0.901 nan 8.270 nan 0.000 0.534 118 H N -2.253 117.053 119.070 0.394 0.000 3.008 118 H HA 0.915 5.471 4.556 0.000 0.000 0.354 118 H C -0.920 174.496 175.328 0.148 0.000 1.252 118 H CA -0.637 55.613 56.048 0.337 0.000 1.117 118 H CB 1.632 31.496 29.762 0.170 0.000 1.857 118 H HN 0.335 nan 8.280 nan 0.000 0.547 119 A N 1.420 124.309 122.820 0.116 0.000 2.605 119 A HA 0.601 4.921 4.320 0.000 0.000 0.294 119 A C -1.504 176.030 177.584 -0.083 0.000 1.062 119 A CA -0.921 51.068 52.037 -0.080 0.000 0.682 119 A CB 1.615 20.363 19.000 -0.420 0.000 1.278 119 A HN 0.648 nan 8.150 nan 0.000 0.410 120 M N 1.911 121.455 119.600 -0.092 0.000 2.253 120 M HA 0.516 4.997 4.480 0.000 0.000 0.314 120 M C -1.402 174.814 176.300 -0.140 0.000 1.019 120 M CA -0.652 54.588 55.300 -0.101 0.000 0.932 120 M CB 1.961 34.538 32.600 -0.038 0.000 1.606 120 M HN 0.468 nan 8.290 nan 0.000 0.430 121 V N 3.600 123.414 119.914 -0.166 0.000 2.656 121 V HA 0.506 4.626 4.120 0.000 0.000 0.307 121 V C -1.105 174.938 176.094 -0.084 0.000 1.051 121 V CA -0.778 61.393 62.300 -0.216 0.000 0.893 121 V CB 2.123 33.744 31.823 -0.336 0.000 0.999 121 V HN 0.721 nan 8.190 nan 0.000 0.426 122 F N 4.960 124.725 119.950 -0.308 0.000 2.443 122 F HA 0.816 5.343 4.527 0.000 0.000 0.335 122 F C -1.131 174.413 175.800 -0.428 0.000 1.104 122 F CA -0.754 57.172 58.000 -0.123 0.000 1.013 122 F CB 1.131 40.139 39.000 0.014 0.000 1.136 122 F HN 0.365 nan 8.300 nan 0.000 0.470 123 F N 4.758 124.253 119.950 -0.759 0.000 2.540 123 F HA 0.491 5.018 4.527 0.000 0.000 0.317 123 F C -0.522 174.736 175.800 -0.903 0.000 1.104 123 F CA -0.942 56.660 58.000 -0.663 0.000 0.913 123 F CB 2.087 40.852 39.000 -0.392 0.000 1.170 123 F HN 0.333 nan 8.300 nan 0.000 0.450 124 K N 3.737 123.865 120.400 -0.452 0.000 2.471 124 K HA 0.517 4.837 4.320 0.000 0.000 0.252 124 K C -1.505 174.957 176.600 -0.229 0.000 0.938 124 K CA -0.786 55.365 56.287 -0.228 0.000 0.796 124 K CB 1.689 34.190 32.500 0.002 0.000 1.161 124 K HN 0.790 nan 8.250 nan 0.000 0.425 125 K N 1.203 121.550 120.400 -0.088 0.000 2.426 125 K HA 0.464 4.784 4.320 0.000 0.000 0.251 125 K C -1.376 175.316 176.600 0.153 0.000 0.941 125 K CA -0.975 55.322 56.287 0.016 0.000 0.808 125 K CB 2.115 34.664 32.500 0.082 0.000 1.265 125 K HN 0.159 nan 8.250 nan 0.000 0.432 126 V N 1.883 121.889 119.914 0.154 0.000 2.334 126 V HA 0.378 4.498 4.120 0.000 0.000 0.281 126 V C -0.777 175.429 176.094 0.186 0.000 1.016 126 V CA -0.565 61.824 62.300 0.147 0.000 0.832 126 V CB 0.978 32.856 31.823 0.092 0.000 0.999 126 V HN 0.854 nan 8.190 nan 0.000 0.439 127 S N 4.042 119.890 115.700 0.245 0.000 2.647 127 S HA 0.485 4.955 4.470 0.000 0.000 0.300 127 S C -0.117 174.611 174.600 0.214 0.000 1.129 127 S CA -0.449 57.893 58.200 0.237 0.000 1.029 127 S CB 1.085 64.439 63.200 0.257 0.000 1.007 127 S HN 0.831 nan 8.310 nan 0.000 0.484 128 Q N 3.448 123.336 119.800 0.146 0.000 2.451 128 Q HA -0.266 4.074 4.340 0.000 0.000 0.305 128 Q C 0.253 176.303 176.000 0.084 0.000 1.345 128 Q CA 0.978 56.847 55.803 0.110 0.000 0.854 128 Q CB -2.135 26.671 28.738 0.114 0.000 1.162 128 Q HN 1.015 nan 8.270 nan 0.000 0.440 129 N N -2.381 116.362 118.700 0.071 0.000 2.900 129 N HA -0.245 4.495 4.740 0.000 0.000 0.240 129 N C -0.638 174.870 175.510 -0.003 0.000 0.953 129 N CA 1.425 54.496 53.050 0.035 0.000 0.950 129 N CB -0.437 38.065 38.487 0.025 0.000 1.102 129 N HN 0.401 nan 8.380 nan 0.000 0.593 130 R N 1.327 121.819 120.500 -0.014 0.000 2.312 130 R HA 0.312 4.652 4.340 0.000 0.000 0.311 130 R C -0.300 175.842 176.300 -0.263 0.000 1.004 130 R CA -0.433 55.553 56.100 -0.190 0.000 0.902 130 R CB 1.228 31.348 30.300 -0.300 0.000 1.073 130 R HN 0.186 nan 8.270 nan 0.000 0.457 131 E N 3.251 123.280 120.200 -0.284 0.000 2.046 131 E HA 0.132 4.482 4.350 0.000 0.000 0.279 131 E C -1.177 175.303 176.600 -0.199 0.000 0.989 131 E CA -0.342 55.971 56.400 -0.146 0.000 0.798 131 E CB 0.482 30.149 29.700 -0.053 0.000 1.086 131 E HN 0.384 nan 8.360 nan 0.000 0.399 132 Y N 3.706 124.050 120.300 0.074 0.000 2.419 132 Y HA 0.450 5.000 4.550 0.000 0.000 0.328 132 Y C -0.121 175.846 175.900 0.112 0.000 1.162 132 Y CA -0.856 57.279 58.100 0.059 0.000 1.174 132 Y CB 0.991 39.444 38.460 -0.012 0.000 1.228 132 Y HN 0.396 nan 8.280 nan 0.000 0.473 133 F N 0.050 120.027 119.950 0.044 0.000 2.613 133 F HA 0.831 5.358 4.527 0.000 0.000 0.310 133 F C -1.559 174.185 175.800 -0.094 0.000 1.085 133 F CA -1.586 56.335 58.000 -0.131 0.000 0.945 133 F CB 1.797 40.704 39.000 -0.154 0.000 1.298 133 F HN 0.440 nan 8.300 nan 0.000 0.455 134 K N 1.929 122.237 120.400 -0.153 0.000 2.508 134 K HA 0.831 5.151 4.320 0.000 0.000 0.260 134 K C -2.172 174.512 176.600 0.139 0.000 0.949 134 K CA -0.912 55.322 56.287 -0.089 0.000 0.834 134 K CB 2.660 35.117 32.500 -0.072 0.000 1.365 134 K HN 0.646 nan 8.250 nan 0.000 0.437 135 I N 1.228 121.947 120.570 0.249 0.000 2.465 135 I HA 0.316 4.487 4.170 0.000 0.000 0.291 135 I C -0.511 175.878 176.117 0.452 0.000 1.014 135 I CA -0.393 61.173 61.300 0.443 0.000 1.093 135 I CB 2.201 40.528 38.000 0.545 0.000 1.267 135 I HN 0.797 nan 8.210 nan 0.000 0.431 136 T N 3.519 118.251 114.554 0.296 0.000 2.807 136 T HA 0.681 5.031 4.350 0.000 0.000 0.279 136 T C -0.685 173.837 174.700 -0.296 0.000 0.993 136 T CA -0.741 61.348 62.100 -0.019 0.000 0.970 136 T CB 1.444 70.261 68.868 -0.084 0.000 0.950 136 T HN 0.399 nan 8.240 nan 0.000 0.441 137 L N 4.553 125.407 121.223 -0.615 0.000 2.268 137 L HA 0.462 4.802 4.340 0.000 0.000 0.289 137 L C -1.383 175.390 176.870 -0.162 0.000 1.064 137 L CA -0.685 53.830 54.840 -0.541 0.000 0.824 137 L CB -0.540 40.952 42.059 -0.945 0.000 1.202 137 L HN 0.637 nan 8.230 nan 0.000 0.433 138 Y N 3.328 123.564 120.300 -0.106 0.000 2.304 138 Y HA 0.651 5.201 4.550 0.000 0.000 0.328 138 Y C 0.933 176.955 175.900 0.203 0.000 1.123 138 Y CA -0.996 57.096 58.100 -0.013 0.000 1.218 138 Y CB 1.602 39.837 38.460 -0.374 0.000 1.207 138 Y HN 0.676 nan 8.280 nan 0.000 0.495 139 G N 2.457 111.573 108.800 0.526 0.000 2.513 139 G HA2 0.439 4.400 3.960 0.000 0.000 0.317 139 G HA3 0.439 4.400 3.960 0.000 0.000 0.317 139 G C 0.347 175.552 174.900 0.509 0.000 1.277 139 G CA -0.728 44.659 45.100 0.479 0.000 0.955 139 G HN 0.574 nan 8.290 nan 0.000 0.484 140 R N 0.081 120.782 120.500 0.334 0.000 2.115 140 R HA 0.061 4.401 4.340 0.000 0.000 0.226 140 R C 1.909 178.342 176.300 0.222 0.000 1.100 140 R CA 1.593 57.711 56.100 0.031 0.000 0.980 140 R CB -0.136 30.077 30.300 -0.145 0.000 0.875 140 R HN 0.682 nan 8.270 nan 0.000 0.445 141 T N -2.956 111.727 114.554 0.216 0.000 2.923 141 T HA 0.288 4.638 4.350 0.000 0.000 0.281 141 T C 0.663 175.367 174.700 0.007 0.000 0.995 141 T CA -0.835 61.335 62.100 0.116 0.000 0.985 141 T CB 1.543 70.431 68.868 0.033 0.000 1.114 141 T HN -0.025 nan 8.240 nan 0.000 0.548 142 K N -0.046 120.166 120.400 -0.314 0.000 2.432 142 K HA 0.111 4.431 4.320 0.000 0.000 0.196 142 K C 0.421 176.959 176.600 -0.103 0.000 1.038 142 K CA 0.656 56.730 56.287 -0.355 0.000 0.986 142 K CB 0.181 32.394 32.500 -0.478 0.000 0.782 142 K HN 0.519 nan 8.250 nan 0.000 0.485 143 E N 0.699 120.869 120.200 -0.050 0.000 2.256 143 E HA 0.418 4.768 4.350 0.000 0.000 0.267 143 E C -0.668 175.953 176.600 0.035 0.000 0.892 143 E CA -0.511 55.884 56.400 -0.008 0.000 0.775 143 E CB 2.265 31.951 29.700 -0.025 0.000 1.207 143 E HN -0.009 nan 8.360 nan 0.000 0.420 144 L N 0.483 121.730 121.223 0.039 0.000 2.327 144 L HA 0.425 4.765 4.340 0.000 0.000 0.258 144 L C 0.558 177.438 176.870 0.017 0.000 1.024 144 L CA -1.056 53.816 54.840 0.053 0.000 0.825 144 L CB 2.111 44.218 42.059 0.079 0.000 1.386 144 L HN 0.586 nan 8.230 nan 0.000 0.417 145 T N -2.608 111.956 114.554 0.016 0.000 2.856 145 T HA 0.059 4.409 4.350 0.000 0.000 0.306 145 T C 1.054 175.745 174.700 -0.015 0.000 1.062 145 T CA -0.394 61.705 62.100 -0.001 0.000 1.083 145 T CB 1.018 69.888 68.868 0.003 0.000 0.984 145 T HN 0.569 nan 8.240 nan 0.000 0.542 146 S N 0.250 115.935 115.700 -0.025 0.000 2.399 146 S HA -0.122 4.348 4.470 0.000 0.000 0.231 146 S C 1.867 176.463 174.600 -0.007 0.000 1.022 146 S CA 1.282 59.461 58.200 -0.034 0.000 0.983 146 S CB -0.492 62.688 63.200 -0.035 0.000 0.803 146 S HN 0.910 nan 8.310 nan 0.000 0.480 147 E N 1.165 121.364 120.200 -0.002 0.000 2.058 147 E HA -0.148 4.202 4.350 0.000 0.000 0.194 147 E C 1.920 178.527 176.600 0.013 0.000 0.997 147 E CA 1.046 57.450 56.400 0.006 0.000 0.801 147 E CB -0.174 29.525 29.700 -0.002 0.000 0.746 147 E HN 0.434 nan 8.360 nan 0.000 0.450 148 L N 0.424 121.640 121.223 -0.012 0.000 2.093 148 L HA -0.170 4.170 4.340 0.000 0.000 0.208 148 L C 2.591 179.522 176.870 0.103 0.000 1.085 148 L CA 1.251 56.077 54.840 -0.025 0.000 0.755 148 L CB -0.260 41.733 42.059 -0.109 0.000 0.904 148 L HN 0.066 nan 8.230 nan 0.000 0.435 149 K N -0.498 119.976 120.400 0.124 0.000 2.103 149 K HA -0.125 4.195 4.320 0.000 0.000 0.204 149 K C 2.160 178.960 176.600 0.332 0.000 1.052 149 K CA 1.247 57.698 56.287 0.275 0.000 0.945 149 K CB -0.046 32.471 32.500 0.027 0.000 0.722 149 K HN 0.128 nan 8.250 nan 0.000 0.443 150 E N 0.812 121.112 120.200 0.167 0.000 2.106 150 E HA -0.155 4.195 4.350 0.000 0.000 0.192 150 E C 1.668 178.367 176.600 0.165 0.000 0.984 150 E CA 1.193 57.682 56.400 0.149 0.000 0.806 150 E CB -0.465 29.280 29.700 0.075 0.000 0.750 150 E HN 0.378 nan 8.360 nan 0.000 0.458 151 N N -0.160 118.633 118.700 0.156 0.000 2.120 151 N HA -0.110 4.630 4.740 0.000 0.000 0.188 151 N C 1.507 177.160 175.510 0.239 0.000 1.024 151 N CA 1.512 54.652 53.050 0.149 0.000 0.852 151 N CB -0.391 38.150 38.487 0.089 0.000 1.003 151 N HN 0.385 nan 8.380 nan 0.000 0.424 152 F N 0.610 120.652 119.950 0.154 0.000 2.134 152 F HA -0.051 4.476 4.527 0.000 0.000 0.299 152 F C 1.913 177.847 175.800 0.223 0.000 1.097 152 F CA 1.200 59.322 58.000 0.204 0.000 1.264 152 F CB -0.141 38.975 39.000 0.193 0.000 1.001 152 F HN 0.051 nan 8.300 nan 0.000 0.479 153 I N 0.239 120.877 120.570 0.113 0.000 2.179 153 I HA -0.295 3.875 4.170 0.000 0.000 0.242 153 I C 2.600 178.700 176.117 -0.028 0.000 1.088 153 I CA 1.361 62.653 61.300 -0.014 0.000 1.357 153 I CB -0.528 37.578 38.000 0.177 0.000 1.051 153 I HN 0.083 nan 8.210 nan 0.000 0.409 154 R N -0.063 120.472 120.500 0.059 0.000 2.091 154 R HA -0.216 4.124 4.340 0.000 0.000 0.238 154 R C 2.356 178.694 176.300 0.064 0.000 1.136 154 R CA 1.852 57.987 56.100 0.058 0.000 0.959 154 R CB -0.449 29.902 30.300 0.085 0.000 0.856 154 R HN 0.250 nan 8.270 nan 0.000 0.437 155 F N 1.213 121.129 119.950 -0.057 0.000 2.146 155 F HA -0.153 4.374 4.527 0.000 0.000 0.298 155 F C 2.223 177.968 175.800 -0.092 0.000 1.096 155 F CA 1.443 59.409 58.000 -0.057 0.000 1.275 155 F CB -0.302 38.689 39.000 -0.014 0.000 1.008 155 F HN -0.131 nan 8.300 nan 0.000 0.480 156 S N 0.359 115.886 115.700 -0.288 0.000 2.368 156 S HA -0.202 4.268 4.470 0.000 0.000 0.225 156 S C 1.941 176.405 174.600 -0.227 0.000 1.030 156 S CA 1.490 59.478 58.200 -0.353 0.000 0.999 156 S CB -0.333 62.584 63.200 -0.472 0.000 0.844 156 S HN 0.379 nan 8.310 nan 0.000 0.459 157 K N 1.388 121.691 120.400 -0.161 0.000 2.097 157 K HA -0.067 4.253 4.320 0.000 0.000 0.206 157 K C 2.492 179.024 176.600 -0.113 0.000 1.049 157 K CA 1.445 57.673 56.287 -0.098 0.000 0.933 157 K CB -0.273 32.196 32.500 -0.052 0.000 0.717 157 K HN 0.479 nan 8.250 nan 0.000 0.442 158 S N 0.859 116.468 115.700 -0.152 0.000 2.447 158 S HA -0.060 4.410 4.470 0.000 0.000 0.233 158 S C 1.601 176.066 174.600 -0.225 0.000 1.006 158 S CA 0.736 58.842 58.200 -0.158 0.000 0.957 158 S CB -0.244 62.883 63.200 -0.121 0.000 0.773 158 S HN 0.224 nan 8.310 nan 0.000 0.507 159 L N 0.776 121.824 121.223 -0.292 0.000 2.653 159 L HA 0.395 4.735 4.340 0.000 0.000 0.231 159 L C 1.740 178.540 176.870 -0.116 0.000 1.153 159 L CA 0.285 54.967 54.840 -0.264 0.000 0.933 159 L CB -0.382 41.497 42.059 -0.300 0.000 1.175 159 L HN 0.596 nan 8.230 nan 0.000 0.473 160 G N 0.240 108.991 108.800 -0.081 0.000 2.176 160 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 160 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 160 G C 0.158 175.051 174.900 -0.012 0.000 0.986 160 G CA -0.464 44.614 45.100 -0.037 0.000 0.643 160 G HN 0.190 nan 8.290 nan 0.000 0.522 161 L N 2.808 124.028 121.223 -0.004 0.000 2.331 161 L HA 0.422 4.762 4.340 0.000 0.000 0.278 161 L C -1.199 175.655 176.870 -0.027 0.000 1.106 161 L CA -1.916 52.900 54.840 -0.040 0.000 0.824 161 L CB 0.942 42.974 42.059 -0.045 0.000 1.142 161 L HN 0.033 nan 8.230 nan 0.000 0.443 162 P HA 0.138 nan 4.420 nan 0.000 0.279 162 P C 0.079 177.421 177.300 0.071 0.000 1.276 162 P CA -0.477 62.649 63.100 0.044 0.000 0.801 162 P CB 1.037 32.781 31.700 0.074 0.000 1.127 163 E N 0.757 120.993 120.200 0.059 0.000 2.118 163 E HA -0.166 4.184 4.350 0.000 0.000 0.195 163 E C 1.445 178.080 176.600 0.060 0.000 0.992 163 E CA 1.288 57.725 56.400 0.061 0.000 0.804 163 E CB -0.592 29.145 29.700 0.061 0.000 0.741 163 E HN 0.561 nan 8.360 nan 0.000 0.458 164 N N 0.523 119.255 118.700 0.053 0.000 2.571 164 N HA -0.161 4.579 4.740 0.000 0.000 0.189 164 N C 0.954 176.397 175.510 -0.112 0.000 1.154 164 N CA 0.757 53.799 53.050 -0.013 0.000 0.907 164 N CB -0.354 38.114 38.487 -0.030 0.000 0.977 164 N HN 0.309 nan 8.380 nan 0.000 0.449 165 H N -0.242 118.810 119.070 -0.030 0.000 2.549 165 H HA 0.369 4.925 4.556 0.000 0.000 0.279 165 H C -0.132 175.151 175.328 -0.075 0.000 1.018 165 H CA -0.160 55.853 56.048 -0.059 0.000 1.175 165 H CB 0.988 30.702 29.762 -0.080 0.000 1.485 165 H HN 0.178 nan 8.280 nan 0.000 0.543 166 I N 2.113 122.693 120.570 0.017 0.000 2.410 166 I HA 0.186 4.356 4.170 0.000 0.000 0.286 166 I C -0.176 175.912 176.117 -0.048 0.000 1.009 166 I CA -0.946 60.329 61.300 -0.042 0.000 1.111 166 I CB 2.063 40.022 38.000 -0.068 0.000 1.262 166 I HN -0.200 nan 8.210 nan 0.000 0.443 167 V N 2.636 122.484 119.914 -0.110 0.000 2.864 167 V HA 0.624 4.744 4.120 0.000 0.000 0.314 167 V C -1.199 174.721 176.094 -0.291 0.000 1.073 167 V CA -0.712 61.540 62.300 -0.080 0.000 0.956 167 V CB 2.166 33.986 31.823 -0.003 0.000 1.023 167 V HN 0.472 nan 8.190 nan 0.000 0.435 168 F N 2.598 122.611 119.950 0.105 0.000 2.359 168 F HA 0.622 5.149 4.527 0.000 0.000 0.369 168 F C -2.234 173.598 175.800 0.053 0.000 1.084 168 F CA -2.050 55.995 58.000 0.075 0.000 1.096 168 F CB 1.422 40.465 39.000 0.072 0.000 1.335 168 F HN 0.363 nan 8.300 nan 0.000 0.457 169 P HA -0.076 nan 4.420 nan 0.000 0.264 169 P C -0.272 177.099 177.300 0.119 0.000 1.183 169 P CA 0.041 63.214 63.100 0.121 0.000 0.763 169 P CB 0.859 32.616 31.700 0.095 0.000 0.807 170 V N 6.293 126.269 119.914 0.103 0.000 2.521 170 V HA 0.176 4.296 4.120 0.000 0.000 0.286 170 V C -2.059 174.071 176.094 0.060 0.000 1.034 170 V CA -2.103 60.243 62.300 0.077 0.000 1.045 170 V CB 0.343 32.207 31.823 0.069 0.000 0.974 170 V HN 0.498 nan 8.190 nan 0.000 0.480 171 P HA 0.183 nan 4.420 nan 0.000 0.264 171 P C -0.451 176.849 177.300 -0.001 0.000 1.183 171 P CA 0.536 63.629 63.100 -0.013 0.000 0.763 171 P CB 0.243 31.909 31.700 -0.056 0.000 0.807 172 I N -0.982 119.586 120.570 -0.004 0.000 3.239 172 I HA 0.528 4.698 4.170 0.000 0.000 0.314 172 I C -0.077 176.007 176.117 -0.056 0.000 1.126 172 I CA -0.801 60.491 61.300 -0.014 0.000 0.973 172 I CB 2.353 40.370 38.000 0.028 0.000 1.252 172 I HN -0.005 nan 8.210 nan 0.000 0.463 173 D N 0.310 120.653 120.400 -0.095 0.000 2.422 173 D HA 0.076 4.716 4.640 0.000 0.000 0.218 173 D C 0.114 176.325 176.300 -0.148 0.000 1.047 173 D CA 0.652 54.593 54.000 -0.099 0.000 0.885 173 D CB 0.323 41.069 40.800 -0.089 0.000 1.035 173 D HN 0.547 nan 8.370 nan 0.000 0.502 174 Q N -0.248 119.368 119.800 -0.307 0.000 2.337 174 Q HA 0.165 4.505 4.340 0.000 0.000 0.270 174 Q C 0.995 176.826 176.000 -0.281 0.000 1.002 174 Q CA 0.121 55.642 55.803 -0.470 0.000 0.888 174 Q CB 0.903 28.899 28.738 -1.238 0.000 1.222 174 Q HN 0.164 nan 8.270 nan 0.000 0.400 175 c N 0.047 118.557 118.600 -0.150 0.000 5.885 175 c HA -0.305 4.265 4.570 0.000 0.000 0.328 175 c C 1.698 175.807 174.090 0.032 0.000 2.431 175 c CA 1.048 57.359 56.329 -0.030 0.000 2.195 175 c CB -2.299 40.205 42.510 -0.010 0.000 3.234 175 c HN 1.011 nan 8.230 nan 0.000 0.262 176 I N -0.629 119.977 120.570 0.059 0.000 3.428 176 I HA 0.147 4.317 4.170 0.000 0.000 0.286 176 I C 1.273 177.500 176.117 0.183 0.000 1.287 176 I CA 1.594 62.981 61.300 0.145 0.000 1.396 176 I CB -0.469 37.689 38.000 0.264 0.000 1.062 176 I HN 0.278 nan 8.210 nan 0.000 0.471 177 D N 2.029 122.496 120.400 0.112 0.000 2.354 177 D HA 0.167 4.807 4.640 0.000 0.000 0.209 177 D C 1.381 177.717 176.300 0.060 0.000 1.015 177 D CA 0.454 54.516 54.000 0.103 0.000 0.867 177 D CB 0.370 41.197 40.800 0.045 0.000 0.933 177 D HN 0.482 nan 8.370 nan 0.000 0.520 178 G N 0.000 108.828 108.800 0.047 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.120 45.100 0.033 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925