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 3hwe_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 QcID 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 0.000 174.713 174.700 0.022 0.000 1.109 4 T CA 0.000 62.109 62.100 0.016 0.000 1.349 4 T CB 0.000 68.879 68.868 0.017 0.000 0.612 5 S N 0.114 115.825 115.700 0.017 0.000 2.543 5 S HA 0.617 5.087 4.470 0.000 0.000 0.274 5 S C -2.721 171.881 174.600 0.004 0.000 1.149 5 S CA -0.417 57.796 58.200 0.022 0.000 0.866 5 S CB 1.826 65.045 63.200 0.032 0.000 1.111 5 S HN 0.268 nan 8.310 nan 0.000 0.457 6 D N 2.500 122.905 120.400 0.008 0.000 2.686 6 D HA 0.526 5.166 4.640 0.000 0.000 0.249 6 D C -1.080 175.216 176.300 -0.006 0.000 1.260 6 D CA -0.095 53.903 54.000 -0.003 0.000 0.910 6 D CB 1.439 42.244 40.800 0.007 0.000 1.323 6 D HN 0.480 nan 8.370 nan 0.000 0.561 7 L N 2.018 123.218 121.223 -0.037 0.000 2.365 7 L HA 0.560 4.900 4.340 0.000 0.000 0.273 7 L C 0.195 177.041 176.870 -0.040 0.000 1.000 7 L CA -1.055 53.753 54.840 -0.054 0.000 0.819 7 L CB 2.110 44.092 42.059 -0.127 0.000 1.284 7 L HN 0.210 nan 8.230 nan 0.000 0.418 8 I N 3.874 124.414 120.570 -0.049 0.000 2.618 8 I HA 0.063 4.233 4.170 0.000 0.000 0.284 8 I C -1.862 174.309 176.117 0.089 0.000 1.146 8 I CA -1.296 59.998 61.300 -0.010 0.000 1.425 8 I CB 0.490 38.450 38.000 -0.067 0.000 1.383 8 I HN 0.293 nan 8.210 nan 0.000 0.562 9 P HA 0.082 nan 4.420 nan 0.000 0.269 9 P C -0.669 176.607 177.300 -0.041 0.000 1.215 9 P CA -0.385 62.717 63.100 0.003 0.000 0.780 9 P CB 0.548 32.219 31.700 -0.048 0.000 0.898 10 A N 3.970 126.719 122.820 -0.118 0.000 2.477 10 A HA 0.390 4.710 4.320 0.000 0.000 0.246 10 A C -1.807 175.522 177.584 -0.425 0.000 1.078 10 A CA -0.837 50.935 52.037 -0.443 0.000 0.770 10 A CB -1.146 17.752 19.000 -0.170 0.000 1.011 10 A HN 0.440 nan 8.150 nan 0.000 0.494 11 P HA 0.320 nan 4.420 nan 0.000 0.276 11 P C -2.723 174.416 177.300 -0.269 0.000 1.244 11 P CA -1.376 61.497 63.100 -0.377 0.000 0.801 11 P CB -0.130 31.310 31.700 -0.433 0.000 1.006 12 P HA 0.088 nan 4.420 nan 0.000 0.268 12 P C 0.865 178.042 177.300 -0.204 0.000 1.205 12 P CA -0.220 62.781 63.100 -0.165 0.000 0.771 12 P CB 0.547 32.171 31.700 -0.128 0.000 0.858 13 L N 2.565 123.682 121.223 -0.178 0.000 2.265 13 L HA -0.188 4.152 4.340 0.000 0.000 0.215 13 L C 2.606 179.363 176.870 -0.187 0.000 1.117 13 L CA 2.082 56.795 54.840 -0.212 0.000 0.782 13 L CB -1.544 40.430 42.059 -0.142 0.000 0.914 13 L HN 0.470 nan 8.230 nan 0.000 0.441 14 S N 0.396 116.011 115.700 -0.142 0.000 2.420 14 S HA -0.238 4.232 4.470 0.000 0.000 0.237 14 S C 1.344 175.876 174.600 -0.114 0.000 1.023 14 S CA 1.337 59.470 58.200 -0.112 0.000 0.991 14 S CB -0.569 62.578 63.200 -0.089 0.000 0.792 14 S HN 0.696 nan 8.310 nan 0.000 0.488 15 K N 0.564 120.877 120.400 -0.144 0.000 2.861 15 K HA 0.521 4.841 4.320 0.000 0.000 0.210 15 K C -0.957 175.563 176.600 -0.134 0.000 1.112 15 K CA -0.484 55.735 56.287 -0.114 0.000 1.076 15 K CB 0.863 33.301 32.500 -0.103 0.000 0.853 15 K HN 0.178 nan 8.250 nan 0.000 0.463 16 V N 2.362 122.155 119.914 -0.202 0.000 2.325 16 V HA 0.277 4.397 4.120 0.000 0.000 0.280 16 V C -2.355 173.653 176.094 -0.143 0.000 1.016 16 V CA -1.975 60.197 62.300 -0.214 0.000 0.818 16 V CB 0.893 32.322 31.823 -0.657 0.000 1.019 16 V HN 0.257 nan 8.190 nan 0.000 0.434 17 P HA 0.165 nan 4.420 nan 0.000 0.269 17 P C -0.744 176.481 177.300 -0.124 0.000 1.217 17 P CA -0.230 62.807 63.100 -0.105 0.000 0.783 17 P CB 0.638 32.262 31.700 -0.126 0.000 0.898 18 L N 1.637 122.796 121.223 -0.107 0.000 2.341 18 L HA 0.400 4.740 4.340 0.000 0.000 0.278 18 L C -0.388 176.437 176.870 -0.076 0.000 1.005 18 L CA -0.942 53.831 54.840 -0.111 0.000 0.818 18 L CB 1.617 43.611 42.059 -0.109 0.000 1.259 18 L HN 0.154 nan 8.230 nan 0.000 0.418 19 Q N 3.269 123.026 119.800 -0.072 0.000 2.244 19 Q HA 0.332 4.673 4.340 0.000 0.000 0.278 19 Q C -0.228 175.812 176.000 0.067 0.000 1.093 19 Q CA 1.076 56.882 55.803 0.005 0.000 0.916 19 Q CB 0.574 29.338 28.738 0.043 0.000 1.159 19 Q HN 0.794 nan 8.270 nan 0.000 0.384 20 Q N 3.914 123.753 119.800 0.066 0.000 2.364 20 Q HA 0.207 4.547 4.340 0.000 0.000 0.267 20 Q C 0.076 176.160 176.000 0.139 0.000 0.999 20 Q CA 0.319 56.169 55.803 0.078 0.000 0.886 20 Q CB 0.012 28.782 28.738 0.054 0.000 1.243 20 Q HN 0.885 nan 8.270 nan 0.000 0.415 21 N N 0.065 118.841 118.700 0.127 0.000 2.641 21 N HA -0.165 4.575 4.740 0.000 0.000 0.267 21 N C -0.942 174.701 175.510 0.221 0.000 1.087 21 N CA 0.910 54.043 53.050 0.138 0.000 0.731 21 N CB -1.411 37.135 38.487 0.098 0.000 0.886 21 N HN 0.762 nan 8.380 nan 0.000 0.547 22 F N 1.476 121.487 119.950 0.102 0.000 2.472 22 F HA 0.087 4.614 4.527 0.000 0.000 0.364 22 F C 0.700 176.611 175.800 0.184 0.000 1.090 22 F CA -0.258 57.846 58.000 0.174 0.000 1.188 22 F CB 0.624 39.678 39.000 0.090 0.000 1.105 22 F HN 0.051 nan 8.300 nan 0.000 0.536 23 Q N 6.198 125.742 119.800 -0.427 0.000 2.503 23 Q HA 0.071 4.411 4.340 0.000 0.000 0.227 23 Q C 0.736 176.392 176.000 -0.574 0.000 1.109 23 Q CA -0.285 55.253 55.803 -0.442 0.000 0.922 23 Q CB 0.801 29.224 28.738 -0.525 0.000 1.249 23 Q HN 0.805 nan 8.270 nan 0.000 0.530 24 D N 2.179 122.350 120.400 -0.383 0.000 2.123 24 D HA -0.242 4.398 4.640 0.000 0.000 0.196 24 D C 1.067 177.497 176.300 0.216 0.000 0.992 24 D CA 1.487 55.508 54.000 0.035 0.000 0.833 24 D CB -0.142 40.844 40.800 0.310 0.000 0.954 24 D HN 0.397 nan 8.370 nan 0.000 0.455 25 N N 1.059 119.805 118.700 0.077 0.000 2.166 25 N HA -0.243 4.497 4.740 0.000 0.000 0.186 25 N C 1.685 177.258 175.510 0.104 0.000 1.019 25 N CA 1.303 54.411 53.050 0.096 0.000 0.856 25 N CB -0.810 37.690 38.487 0.021 0.000 0.993 25 N HN 0.406 nan 8.380 nan 0.000 0.426 26 Q N -1.005 118.801 119.800 0.010 0.000 2.297 26 Q HA 0.038 4.378 4.340 0.000 0.000 0.204 26 Q C 1.097 177.287 176.000 0.315 0.000 0.962 26 Q CA 0.549 56.357 55.803 0.009 0.000 0.879 26 Q CB -0.175 28.335 28.738 -0.380 0.000 0.947 26 Q HN 0.403 nan 8.270 nan 0.000 0.462 27 F N 1.452 121.582 119.950 0.300 0.000 2.780 27 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 27 F C 0.787 176.815 175.800 0.380 0.000 1.146 27 F CA -0.011 58.262 58.000 0.455 0.000 1.428 27 F CB 0.437 39.696 39.000 0.432 0.000 1.115 27 F HN -0.042 nan 8.300 nan 0.000 0.583 28 Q N 0.589 120.616 119.800 0.378 0.000 2.432 28 Q HA 0.411 4.751 4.340 0.000 0.000 0.264 28 Q C 0.516 176.534 176.000 0.030 0.000 1.035 28 Q CA 0.768 56.741 55.803 0.284 0.000 0.908 28 Q CB 0.594 29.491 28.738 0.265 0.000 1.280 28 Q HN 0.435 nan 8.270 nan 0.000 0.455 29 G N 0.892 109.699 108.800 0.011 0.000 2.434 29 G HA2 -0.164 3.796 3.960 0.000 0.000 0.671 29 G HA3 -0.164 3.796 3.960 0.000 0.000 0.671 29 G C -1.373 173.384 174.900 -0.239 0.000 1.280 29 G CA -0.873 44.132 45.100 -0.160 0.000 0.975 29 G HN 0.514 nan 8.290 nan 0.000 0.510 30 K N -0.480 119.716 120.400 -0.340 0.000 2.298 30 K HA 0.461 4.781 4.320 0.000 0.000 0.280 30 K C -0.958 175.275 176.600 -0.611 0.000 1.032 30 K CA -0.376 55.685 56.287 -0.377 0.000 0.958 30 K CB 0.501 32.776 32.500 -0.375 0.000 0.978 30 K HN 0.425 nan 8.250 nan 0.000 0.472 31 W N 3.192 124.216 121.300 -0.460 0.000 2.785 31 W HA 0.299 4.959 4.660 0.000 0.000 0.333 31 W C -0.969 175.259 176.519 -0.485 0.000 1.062 31 W CA -0.710 56.338 57.345 -0.495 0.000 1.233 31 W CB 1.055 30.032 29.460 -0.805 0.000 1.413 31 W HN 0.437 nan 8.180 nan 0.000 0.489 32 Y N 1.690 122.057 120.300 0.111 0.000 2.320 32 Y HA 0.369 4.919 4.550 0.000 0.000 0.334 32 Y C 0.450 176.407 175.900 0.094 0.000 1.055 32 Y CA -0.964 57.164 58.100 0.047 0.000 1.143 32 Y CB 0.859 39.342 38.460 0.038 0.000 1.193 32 Y HN -0.017 nan 8.280 nan 0.000 0.477 33 V N 5.608 125.562 119.914 0.068 0.000 2.341 33 V HA -0.030 4.090 4.120 0.000 0.000 0.248 33 V C 0.925 177.023 176.094 0.007 0.000 1.107 33 V CA 0.098 62.380 62.300 -0.030 0.000 1.069 33 V CB -0.286 31.198 31.823 -0.565 0.000 1.177 33 V HN 0.871 nan 8.190 nan 0.000 0.492 34 V N 2.300 122.257 119.914 0.071 0.000 3.174 34 V HA 0.482 4.602 4.120 0.000 0.000 0.254 34 V C 0.894 177.044 176.094 0.094 0.000 1.120 34 V CA 1.086 63.445 62.300 0.098 0.000 1.114 34 V CB 0.103 32.002 31.823 0.127 0.000 0.756 34 V HN 0.683 nan 8.190 nan 0.000 0.467 35 G N 0.148 108.843 108.800 -0.175 0.000 2.617 35 G HA2 0.668 4.628 3.960 0.000 0.000 0.306 35 G HA3 0.668 4.628 3.960 0.000 0.000 0.306 35 G C -1.811 172.833 174.900 -0.427 0.000 1.360 35 G CA -0.580 44.209 45.100 -0.519 0.000 0.983 35 G HN 0.287 nan 8.290 nan 0.000 0.496 36 L N 1.552 122.708 121.223 -0.112 0.000 2.476 36 L HA 0.780 5.120 4.340 0.000 0.000 0.269 36 L C -0.457 176.507 176.870 0.158 0.000 0.965 36 L CA -0.716 54.173 54.840 0.083 0.000 0.845 36 L CB 1.785 43.872 42.059 0.047 0.000 1.259 36 L HN 0.805 nan 8.230 nan 0.000 0.403 37 A N 3.063 126.009 122.820 0.211 0.000 2.556 37 A HA 1.021 5.341 4.320 0.000 0.000 0.294 37 A C -0.563 176.981 177.584 -0.066 0.000 1.091 37 A CA 0.056 52.111 52.037 0.029 0.000 0.704 37 A CB 2.080 21.008 19.000 -0.120 0.000 1.300 37 A HN 0.956 nan 8.150 nan 0.000 0.406 38 G N -0.005 108.687 108.800 -0.180 0.000 2.316 38 G HA2 0.406 4.366 3.960 0.000 0.000 0.296 38 G HA3 0.406 4.366 3.960 0.000 0.000 0.296 38 G C -0.098 174.512 174.900 -0.483 0.000 1.399 38 G CA 0.149 44.964 45.100 -0.475 0.000 0.833 38 G HN 1.284 nan 8.290 nan 0.000 0.565 39 N N -0.708 117.527 118.700 -0.775 0.000 2.409 39 N HA 0.165 4.906 4.740 0.000 0.000 0.179 39 N C 1.673 177.103 175.510 -0.134 0.000 1.032 39 N CA 1.718 54.449 53.050 -0.532 0.000 0.898 39 N CB 0.034 38.288 38.487 -0.389 0.000 0.971 39 N HN 0.932 nan 8.380 nan 0.000 0.441 40 A N 0.020 122.821 122.820 -0.032 0.000 2.348 40 A HA 0.337 4.657 4.320 0.000 0.000 0.224 40 A C 0.414 178.020 177.584 0.037 0.000 1.227 40 A CA -0.310 51.773 52.037 0.076 0.000 0.885 40 A CB 0.110 19.149 19.000 0.064 0.000 0.933 40 A HN 0.138 nan 8.150 nan 0.000 0.506 41 I N 0.910 121.510 120.570 0.049 0.000 2.342 41 I HA 0.420 4.590 4.170 0.000 0.000 0.291 41 I C -0.730 175.392 176.117 0.009 0.000 1.010 41 I CA -0.478 60.832 61.300 0.017 0.000 1.308 41 I CB 1.022 39.015 38.000 -0.010 0.000 1.400 41 I HN 0.077 nan 8.210 nan 0.000 0.488 42 L N 5.949 127.115 121.223 -0.094 0.000 2.464 42 L HA 0.549 4.889 4.340 0.000 0.000 0.266 42 L C 0.289 177.082 176.870 -0.128 0.000 0.965 42 L CA -0.418 54.295 54.840 -0.212 0.000 0.833 42 L CB 1.629 43.563 42.059 -0.209 0.000 1.296 42 L HN 0.766 nan 8.230 nan 0.000 0.405 43 R N 2.438 122.863 120.500 -0.126 0.000 2.489 43 R HA 0.666 5.006 4.340 0.000 0.000 0.287 43 R C -0.058 176.212 176.300 -0.051 0.000 1.053 43 R CA 0.338 56.402 56.100 -0.060 0.000 1.036 43 R CB -0.598 29.680 30.300 -0.037 0.000 0.966 43 R HN 0.917 nan 8.270 nan 0.000 0.432 44 E N 2.040 122.224 120.200 -0.028 0.000 2.402 44 E HA 0.392 4.742 4.350 0.000 0.000 0.244 44 E C -0.336 176.259 176.600 -0.007 0.000 0.945 44 E CA -0.199 56.187 56.400 -0.024 0.000 0.774 44 E CB 0.800 30.482 29.700 -0.030 0.000 1.296 44 E HN 0.780 nan 8.360 nan 0.000 0.414 45 D N 1.218 121.616 120.400 -0.004 0.000 2.219 45 D HA 0.005 4.645 4.640 0.000 0.000 0.205 45 D C 2.395 178.697 176.300 0.003 0.000 0.970 45 D CA 1.721 55.724 54.000 0.006 0.000 0.851 45 D CB 0.229 41.033 40.800 0.006 0.000 0.943 45 D HN 0.557 nan 8.370 nan 0.000 0.488 46 K N 0.706 121.104 120.400 -0.004 0.000 2.002 46 K HA -0.094 4.226 4.320 0.000 0.000 0.209 46 K C 1.135 177.731 176.600 -0.005 0.000 1.048 46 K CA 1.790 58.073 56.287 -0.006 0.000 0.930 46 K CB -0.490 32.002 32.500 -0.012 0.000 0.714 46 K HN 0.223 nan 8.250 nan 0.000 0.438 47 D N -0.089 120.305 120.400 -0.009 0.000 2.400 47 D HA 0.326 4.966 4.640 0.000 0.000 0.272 47 D C -2.939 173.359 176.300 -0.003 0.000 1.220 47 D CA -2.218 51.777 54.000 -0.009 0.000 0.897 47 D CB 1.056 41.843 40.800 -0.022 0.000 1.134 47 D HN 0.144 nan 8.370 nan 0.000 0.507 48 P HA 0.114 nan 4.420 nan 0.000 0.269 48 P C -0.529 176.791 177.300 0.034 0.000 1.209 48 P CA -0.331 62.785 63.100 0.027 0.000 0.776 48 P CB 0.535 32.259 31.700 0.041 0.000 0.876 49 Q N 2.593 122.419 119.800 0.043 0.000 2.247 49 Q HA 0.003 4.343 4.340 0.000 0.000 0.288 49 Q C -0.429 175.628 176.000 0.094 0.000 1.079 49 Q CA 0.873 56.711 55.803 0.059 0.000 0.932 49 Q CB 0.047 28.826 28.738 0.069 0.000 1.133 49 Q HN 0.200 nan 8.270 nan 0.000 0.377 50 K N 3.703 124.165 120.400 0.104 0.000 2.237 50 K HA 0.178 4.498 4.320 0.000 0.000 0.270 50 K C 0.161 176.884 176.600 0.205 0.000 1.015 50 K CA -0.404 55.970 56.287 0.145 0.000 0.949 50 K CB 0.794 33.393 32.500 0.165 0.000 0.976 50 K HN 0.711 nan 8.250 nan 0.000 0.472 51 M N 3.659 123.373 119.600 0.190 0.000 2.248 51 M HA 0.080 4.560 4.480 0.000 0.000 0.337 51 M C -0.964 175.511 176.300 0.292 0.000 1.121 51 M CA 0.350 55.768 55.300 0.198 0.000 1.155 51 M CB 0.279 32.959 32.600 0.133 0.000 1.514 51 M HN 0.623 nan 8.290 nan 0.000 0.452 52 Y N 1.821 122.210 120.300 0.149 0.000 2.677 52 Y HA 0.891 5.441 4.550 0.000 0.000 0.334 52 Y C -1.745 174.241 175.900 0.144 0.000 1.154 52 Y CA -1.277 56.899 58.100 0.126 0.000 1.070 52 Y CB 0.887 39.390 38.460 0.071 0.000 1.294 52 Y HN 0.750 nan 8.280 nan 0.000 0.475 53 A N 0.583 123.503 122.820 0.168 0.000 2.401 53 A HA 0.804 5.124 4.320 0.000 0.000 0.310 53 A C -1.274 176.341 177.584 0.052 0.000 1.075 53 A CA -0.784 51.229 52.037 -0.040 0.000 0.746 53 A CB 1.472 20.368 19.000 -0.172 0.000 1.277 53 A HN 0.763 nan 8.150 nan 0.000 0.425 54 T N 2.028 116.557 114.554 -0.042 0.000 2.840 54 T HA 0.520 4.870 4.350 0.000 0.000 0.287 54 T C -0.787 173.890 174.700 -0.038 0.000 0.991 54 T CA 0.013 62.111 62.100 -0.003 0.000 0.964 54 T CB 0.556 69.465 68.868 0.068 0.000 0.954 54 T HN 0.396 nan 8.240 nan 0.000 0.438 55 I N 3.493 124.015 120.570 -0.080 0.000 2.321 55 I HA 0.355 4.525 4.170 0.000 0.000 0.291 55 I C -0.768 175.285 176.117 -0.107 0.000 0.998 55 I CA -0.508 60.765 61.300 -0.045 0.000 1.227 55 I CB 0.674 38.645 38.000 -0.047 0.000 1.368 55 I HN 0.597 nan 8.210 nan 0.000 0.466 56 Y N 3.624 123.892 120.300 -0.053 0.000 2.331 56 Y HA 0.503 5.053 4.550 0.000 0.000 0.338 56 Y C 0.089 176.063 175.900 0.123 0.000 0.976 56 Y CA -0.625 57.440 58.100 -0.059 0.000 1.137 56 Y CB 1.412 39.725 38.460 -0.245 0.000 1.172 56 Y HN 0.515 nan 8.280 nan 0.000 0.478 57 E N 3.496 123.906 120.200 0.350 0.000 2.265 57 E HA 0.479 4.829 4.350 0.000 0.000 0.262 57 E C -1.017 175.792 176.600 0.349 0.000 0.889 57 E CA -0.967 55.622 56.400 0.314 0.000 0.789 57 E CB 1.372 31.155 29.700 0.138 0.000 1.221 57 E HN 0.683 nan 8.360 nan 0.000 0.414 58 L N 2.414 123.809 121.223 0.287 0.000 2.461 58 L HA 0.381 4.721 4.340 0.000 0.000 0.272 58 L C 0.879 177.787 176.870 0.064 0.000 1.197 58 L CA -0.096 54.789 54.840 0.076 0.000 0.836 58 L CB 0.579 42.635 42.059 -0.004 0.000 1.105 58 L HN 0.594 nan 8.230 nan 0.000 0.477 59 K N 1.101 121.520 120.400 0.033 0.000 2.354 59 K HA 0.407 4.727 4.320 0.000 0.000 0.238 59 K C 1.086 177.699 176.600 0.021 0.000 1.068 59 K CA -0.122 56.183 56.287 0.031 0.000 0.925 59 K CB 0.437 32.957 32.500 0.032 0.000 1.286 59 K HN 0.526 nan 8.250 nan 0.000 0.500 60 E N 1.426 121.637 120.200 0.019 0.000 2.070 60 E HA -0.229 4.121 4.350 0.000 0.000 0.197 60 E C 1.246 177.856 176.600 0.018 0.000 1.004 60 E CA 2.276 58.685 56.400 0.016 0.000 0.805 60 E CB -1.012 28.696 29.700 0.014 0.000 0.744 60 E HN 0.766 nan 8.360 nan 0.000 0.451 61 D N -0.694 119.719 120.400 0.022 0.000 2.324 61 D HA -0.037 4.603 4.640 0.000 0.000 0.235 61 D C 0.284 176.603 176.300 0.032 0.000 1.095 61 D CA 0.560 54.576 54.000 0.028 0.000 0.871 61 D CB 0.219 41.039 40.800 0.034 0.000 0.906 61 D HN 0.235 nan 8.370 nan 0.000 0.522 62 K N -0.935 119.476 120.400 0.018 0.000 3.209 62 K HA -0.145 4.175 4.320 0.000 0.000 0.289 62 K C -0.249 176.351 176.600 0.001 0.000 1.191 62 K CA 0.396 56.683 56.287 -0.001 0.000 0.851 62 K CB -2.612 29.900 32.500 0.020 0.000 1.242 62 K HN 0.255 nan 8.250 nan 0.000 0.480 63 S N -0.403 115.318 115.700 0.035 0.000 2.632 63 S HA 0.482 4.952 4.470 0.000 0.000 0.271 63 S C -0.026 174.602 174.600 0.046 0.000 1.260 63 S CA -0.542 57.714 58.200 0.093 0.000 1.010 63 S CB 0.572 63.849 63.200 0.129 0.000 0.965 63 S HN 0.179 nan 8.310 nan 0.000 0.534 64 Y N 0.917 121.332 120.300 0.192 0.000 2.308 64 Y HA 0.176 4.726 4.550 0.000 0.000 0.329 64 Y C 1.030 176.923 175.900 -0.011 0.000 1.111 64 Y CA -0.233 57.940 58.100 0.120 0.000 1.179 64 Y CB 0.866 39.418 38.460 0.152 0.000 1.201 64 Y HN 0.534 nan 8.280 nan 0.000 0.483 65 N N 2.725 121.515 118.700 0.149 0.000 2.558 65 N HA 0.295 5.035 4.740 0.000 0.000 0.233 65 N C -1.176 174.235 175.510 -0.165 0.000 1.038 65 N CA -0.482 52.552 53.050 -0.026 0.000 0.934 65 N CB 0.426 38.906 38.487 -0.011 0.000 1.175 65 N HN 0.417 nan 8.380 nan 0.000 0.512 66 V N 3.196 122.875 119.914 -0.391 0.000 2.406 66 V HA 0.388 4.509 4.120 0.000 0.000 0.272 66 V C 0.492 176.341 176.094 -0.408 0.000 1.043 66 V CA -0.346 61.569 62.300 -0.641 0.000 0.915 66 V CB 1.160 32.268 31.823 -1.192 0.000 0.988 66 V HN 0.684 nan 8.190 nan 0.000 0.466 67 T N 3.661 118.048 114.554 -0.277 0.000 2.815 67 T HA 0.332 4.682 4.350 0.000 0.000 0.289 67 T C 0.011 174.705 174.700 -0.010 0.000 1.000 67 T CA -0.314 61.724 62.100 -0.103 0.000 0.958 67 T CB 1.277 70.127 68.868 -0.029 0.000 0.944 67 T HN 0.565 nan 8.240 nan 0.000 0.442 68 S N 2.099 117.856 115.700 0.095 0.000 2.525 68 S HA 0.578 5.048 4.470 0.000 0.000 0.278 68 S C -0.299 174.388 174.600 0.145 0.000 1.234 68 S CA -0.630 57.679 58.200 0.182 0.000 1.058 68 S CB 1.322 64.685 63.200 0.272 0.000 0.983 68 S HN 0.599 nan 8.310 nan 0.000 0.495 69 V N 6.241 126.219 119.914 0.106 0.000 2.444 69 V HA 0.726 4.846 4.120 0.000 0.000 0.294 69 V C -1.746 174.351 176.094 0.005 0.000 1.022 69 V CA -0.654 61.603 62.300 -0.073 0.000 0.850 69 V CB 0.889 32.667 31.823 -0.075 0.000 0.992 69 V HN 0.702 nan 8.190 nan 0.000 0.426 70 L N 5.825 126.997 121.223 -0.084 0.000 2.393 70 L HA 0.667 5.007 4.340 0.000 0.000 0.260 70 L C -0.845 176.054 176.870 0.048 0.000 1.002 70 L CA -0.708 54.141 54.840 0.014 0.000 0.818 70 L CB 1.437 43.431 42.059 -0.108 0.000 1.369 70 L HN 0.540 nan 8.230 nan 0.000 0.412 71 F N 1.532 121.450 119.950 -0.053 0.000 2.350 71 F HA 0.822 5.349 4.527 0.000 0.000 0.365 71 F C 0.117 175.888 175.800 -0.048 0.000 1.122 71 F CA -0.304 57.668 58.000 -0.046 0.000 1.139 71 F CB 0.338 39.333 39.000 -0.007 0.000 1.220 71 F HN 0.770 nan 8.300 nan 0.000 0.499 72 R N 3.311 123.625 120.500 -0.310 0.000 2.604 72 R HA 0.657 4.997 4.340 0.000 0.000 0.281 72 R C 0.464 176.564 176.300 -0.334 0.000 1.020 72 R CA -0.417 55.474 56.100 -0.349 0.000 0.899 72 R CB 0.305 30.486 30.300 -0.198 0.000 1.205 72 R HN 1.340 nan 8.270 nan 0.000 0.450 73 K N 1.844 122.042 120.400 -0.336 0.000 3.096 73 K HA -0.191 4.129 4.320 0.000 0.000 0.266 73 K C 0.900 177.377 176.600 -0.206 0.000 1.043 73 K CA 1.611 57.765 56.287 -0.223 0.000 0.758 73 K CB -2.441 29.981 32.500 -0.130 0.000 1.260 73 K HN 1.670 nan 8.250 nan 0.000 0.481 74 K N -2.027 118.149 120.400 -0.373 0.000 3.209 74 K HA -0.171 4.149 4.320 0.000 0.000 0.289 74 K C -0.106 176.571 176.600 0.128 0.000 1.191 74 K CA 2.084 58.298 56.287 -0.121 0.000 0.851 74 K CB -1.633 30.874 32.500 0.011 0.000 1.242 74 K HN 0.934 nan 8.250 nan 0.000 0.480 75 K N -0.786 119.643 120.400 0.049 0.000 2.466 75 K HA 0.461 4.781 4.320 0.000 0.000 0.260 75 K C -0.445 176.272 176.600 0.194 0.000 1.011 75 K CA -0.751 55.629 56.287 0.155 0.000 0.871 75 K CB 2.041 34.581 32.500 0.068 0.000 1.404 75 K HN 0.025 nan 8.250 nan 0.000 0.450 76 c N 1.639 120.323 118.600 0.139 0.000 2.307 76 c HA 0.380 4.950 4.570 0.000 0.000 0.340 76 c C -0.525 173.461 174.090 -0.174 0.000 1.275 76 c CA -0.788 55.523 56.329 -0.030 0.000 1.811 76 c CB -0.346 42.116 42.510 -0.081 0.000 2.372 76 c HN 0.596 nan 8.230 nan 0.000 0.531 77 D N 1.097 121.339 120.400 -0.262 0.000 2.192 77 D HA 0.414 5.054 4.640 0.000 0.000 0.246 77 D C -0.974 175.134 176.300 -0.320 0.000 1.042 77 D CA -0.124 53.772 54.000 -0.172 0.000 0.847 77 D CB 0.809 41.570 40.800 -0.064 0.000 1.186 77 D HN 0.503 nan 8.370 nan 0.000 0.461 78 Y N 1.212 121.571 120.300 0.099 0.000 2.478 78 Y HA 0.196 4.746 4.550 0.000 0.000 0.329 78 Y C -0.304 175.685 175.900 0.148 0.000 0.967 78 Y CA -1.018 57.140 58.100 0.097 0.000 1.255 78 Y CB 1.014 39.501 38.460 0.045 0.000 1.103 78 Y HN 0.396 nan 8.280 nan 0.000 0.497 79 W N 6.634 127.961 121.300 0.045 0.000 2.342 79 W HA 0.589 5.249 4.660 0.000 0.000 0.310 79 W C -1.596 174.924 176.519 0.002 0.000 1.128 79 W CA -0.620 56.731 57.345 0.010 0.000 1.322 79 W CB 0.711 30.142 29.460 -0.047 0.000 1.251 79 W HN 0.150 nan 8.180 nan 0.000 0.439 80 I N 7.613 127.901 120.570 -0.470 0.000 2.404 80 I HA 0.583 4.753 4.170 0.000 0.000 0.293 80 I C 0.199 175.972 176.117 -0.573 0.000 0.992 80 I CA -0.737 60.315 61.300 -0.414 0.000 1.149 80 I CB 1.214 39.076 38.000 -0.231 0.000 1.315 80 I HN 0.537 nan 8.210 nan 0.000 0.446 81 R N 1.822 122.051 120.500 -0.451 0.000 2.733 81 R HA 0.560 4.900 4.340 0.000 0.000 0.272 81 R C -1.352 174.777 176.300 -0.285 0.000 1.029 81 R CA -0.628 55.275 56.100 -0.330 0.000 0.888 81 R CB 1.009 31.116 30.300 -0.322 0.000 1.251 81 R HN 0.518 nan 8.270 nan 0.000 0.464 82 T N 1.745 116.232 114.554 -0.110 0.000 2.794 82 T HA 0.530 4.880 4.350 0.000 0.000 0.280 82 T C -0.591 174.251 174.700 0.238 0.000 0.987 82 T CA -0.266 61.832 62.100 -0.004 0.000 0.993 82 T CB 0.390 69.292 68.868 0.057 0.000 0.939 82 T HN 0.312 nan 8.240 nan 0.000 0.449 83 F N 2.671 122.690 119.950 0.116 0.000 2.361 83 F HA 0.425 4.952 4.527 0.000 0.000 0.364 83 F C 0.220 176.199 175.800 0.299 0.000 1.120 83 F CA -1.129 56.983 58.000 0.187 0.000 1.102 83 F CB 1.178 40.223 39.000 0.074 0.000 1.183 83 F HN 0.153 nan 8.300 nan 0.000 0.476 84 V N 5.169 125.381 119.914 0.496 0.000 2.439 84 V HA 0.221 4.341 4.120 0.000 0.000 0.282 84 V C -2.155 174.208 176.094 0.450 0.000 1.039 84 V CA -2.346 60.187 62.300 0.389 0.000 0.913 84 V CB 1.181 33.148 31.823 0.241 0.000 0.983 84 V HN 0.504 nan 8.190 nan 0.000 0.460 85 P HA 0.109 nan 4.420 nan 0.000 0.262 85 P C 0.432 177.717 177.300 -0.025 0.000 1.182 85 P CA 0.704 63.849 63.100 0.076 0.000 0.761 85 P CB 0.530 32.264 31.700 0.057 0.000 0.795 86 G N 1.475 110.169 108.800 -0.177 0.000 2.695 86 G HA2 0.222 4.182 3.960 0.000 0.000 0.213 86 G HA3 0.222 4.182 3.960 0.000 0.000 0.213 86 G C 1.271 176.104 174.900 -0.112 0.000 1.406 86 G CA 0.157 45.196 45.100 -0.102 0.000 1.049 86 G HN 0.426 nan 8.290 nan 0.000 0.573 87 S N -0.943 114.701 115.700 -0.093 0.000 2.383 87 S HA -0.072 4.398 4.470 0.000 0.000 0.229 87 S C 0.934 175.479 174.600 -0.091 0.000 1.030 87 S CA 1.787 59.943 58.200 -0.074 0.000 1.002 87 S CB -0.514 62.650 63.200 -0.060 0.000 0.829 87 S HN 0.804 nan 8.310 nan 0.000 0.467 88 Q N -0.117 119.600 119.800 -0.139 0.000 2.501 88 Q HA 0.652 4.992 4.340 0.000 0.000 0.288 88 Q C -3.482 172.390 176.000 -0.212 0.000 1.051 88 Q CA -2.898 52.824 55.803 -0.134 0.000 0.788 88 Q CB 0.914 29.588 28.738 -0.106 0.000 1.469 88 Q HN -0.013 nan 8.270 nan 0.000 0.416 89 P HA 0.127 nan 4.420 nan 0.000 0.268 89 P C 0.470 177.590 177.300 -0.301 0.000 1.204 89 P CA 1.349 64.366 63.100 -0.139 0.000 0.768 89 P CB 0.537 32.281 31.700 0.073 0.000 0.842 90 G N 1.277 109.637 108.800 -0.733 0.000 2.175 90 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 90 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 90 G C -0.010 174.431 174.900 -0.765 0.000 0.982 90 G CA -0.131 44.291 45.100 -1.131 0.000 0.641 90 G HN 0.616 nan 8.290 nan 0.000 0.527 91 E N -0.466 119.224 120.200 -0.850 0.000 2.210 91 E HA 0.728 5.078 4.350 0.000 0.000 0.266 91 E C -0.897 175.219 176.600 -0.807 0.000 0.883 91 E CA -0.904 55.159 56.400 -0.561 0.000 0.761 91 E CB 1.117 30.620 29.700 -0.329 0.000 1.156 91 E HN 0.097 nan 8.360 nan 0.000 0.412 92 F N 0.593 120.473 119.950 -0.116 0.000 2.629 92 F HA 0.488 5.016 4.527 0.000 0.000 0.316 92 F C 0.283 176.069 175.800 -0.023 0.000 1.081 92 F CA -0.726 57.249 58.000 -0.042 0.000 0.954 92 F CB 2.307 41.289 39.000 -0.030 0.000 1.337 92 F HN 0.261 nan 8.300 nan 0.000 0.474 93 T N 0.855 115.565 114.554 0.260 0.000 2.916 93 T HA 0.624 4.974 4.350 0.000 0.000 0.292 93 T C -1.620 173.237 174.700 0.262 0.000 1.064 93 T CA -0.586 61.653 62.100 0.232 0.000 1.011 93 T CB 1.284 70.258 68.868 0.176 0.000 1.152 93 T HN 0.520 nan 8.240 nan 0.000 0.510 94 L N 2.772 124.133 121.223 0.229 0.000 2.349 94 L HA 0.683 5.023 4.340 0.000 0.000 0.275 94 L C 0.697 177.666 176.870 0.165 0.000 1.115 94 L CA 0.297 55.220 54.840 0.138 0.000 0.820 94 L CB 0.508 42.461 42.059 -0.176 0.000 1.135 94 L HN 0.765 nan 8.230 nan 0.000 0.445 95 G N 2.523 111.430 108.800 0.178 0.000 2.400 95 G HA2 0.233 4.193 3.960 0.000 0.000 0.301 95 G HA3 0.233 4.193 3.960 0.000 0.000 0.301 95 G C 0.085 175.061 174.900 0.126 0.000 1.154 95 G CA -0.368 44.816 45.100 0.140 0.000 0.852 95 G HN 0.881 nan 8.290 nan 0.000 0.511 96 N N 0.070 118.827 118.700 0.094 0.000 2.714 96 N HA -0.193 4.547 4.740 0.000 0.000 0.253 96 N C 1.081 176.670 175.510 0.131 0.000 1.024 96 N CA 0.687 53.775 53.050 0.063 0.000 0.726 96 N CB -1.012 37.473 38.487 -0.004 0.000 0.908 96 N HN 0.590 nan 8.380 nan 0.000 0.542 97 I N -0.141 120.534 120.570 0.176 0.000 2.454 97 I HA -0.252 3.918 4.170 0.000 0.000 0.254 97 I C 2.231 178.473 176.117 0.209 0.000 1.156 97 I CA 2.034 63.491 61.300 0.262 0.000 1.433 97 I CB -0.151 37.963 38.000 0.189 0.000 1.082 97 I HN 0.507 nan 8.210 nan 0.000 0.432 98 K N 0.436 120.893 120.400 0.095 0.000 2.152 98 K HA -0.195 4.125 4.320 0.000 0.000 0.206 98 K C 1.933 178.522 176.600 -0.019 0.000 1.048 98 K CA 1.796 58.109 56.287 0.044 0.000 0.933 98 K CB -1.519 30.993 32.500 0.019 0.000 0.721 98 K HN 0.704 nan 8.250 nan 0.000 0.447 99 S N -1.017 114.600 115.700 -0.139 0.000 2.561 99 S HA 0.079 4.549 4.470 0.000 0.000 0.225 99 S C 0.226 174.564 174.600 -0.437 0.000 0.977 99 S CA -0.140 57.864 58.200 -0.328 0.000 0.926 99 S CB -0.549 62.352 63.200 -0.497 0.000 0.769 99 S HN 0.550 nan 8.310 nan 0.000 0.533 100 Y N 2.417 122.745 120.300 0.046 0.000 2.587 100 Y HA 0.507 5.057 4.550 0.000 0.000 0.328 100 Y C -2.715 173.230 175.900 0.075 0.000 0.980 100 Y CA -2.841 55.306 58.100 0.078 0.000 1.272 100 Y CB 0.532 39.054 38.460 0.103 0.000 1.094 100 Y HN 0.093 nan 8.280 nan 0.000 0.503 101 P HA 0.107 nan 4.420 nan 0.000 0.265 101 P C 1.001 178.381 177.300 0.133 0.000 1.193 101 P CA 1.177 64.349 63.100 0.118 0.000 0.765 101 P CB 0.932 32.681 31.700 0.082 0.000 0.823 102 G N 1.834 110.702 108.800 0.115 0.000 2.284 102 G HA2 -0.267 3.693 3.960 0.000 0.000 0.247 102 G HA3 -0.267 3.693 3.960 0.000 0.000 0.247 102 G C -0.128 174.851 174.900 0.133 0.000 1.012 102 G CA -0.162 45.005 45.100 0.112 0.000 0.618 102 G HN 0.587 nan 8.290 nan 0.000 0.521 103 L N 2.891 124.213 121.223 0.165 0.000 2.369 103 L HA 0.631 4.971 4.340 0.000 0.000 0.279 103 L C 1.706 178.674 176.870 0.164 0.000 1.108 103 L CA 1.493 56.444 54.840 0.184 0.000 0.852 103 L CB 1.178 43.373 42.059 0.227 0.000 1.169 103 L HN 0.411 nan 8.230 nan 0.000 0.452 104 T N -0.568 114.074 114.554 0.147 0.000 2.985 104 T HA 0.301 4.651 4.350 0.000 0.000 0.254 104 T C 0.583 175.360 174.700 0.128 0.000 1.021 104 T CA 0.246 62.419 62.100 0.122 0.000 0.957 104 T CB 0.073 68.997 68.868 0.094 0.000 1.047 104 T HN 0.483 nan 8.240 nan 0.000 0.511 105 S N -0.321 115.472 115.700 0.156 0.000 2.537 105 S HA 0.640 5.111 4.470 0.000 0.000 0.271 105 S C -2.499 172.239 174.600 0.229 0.000 1.148 105 S CA -0.711 57.585 58.200 0.160 0.000 0.868 105 S CB 1.790 65.052 63.200 0.104 0.000 1.115 105 S HN 0.381 nan 8.310 nan 0.000 0.461 106 Y N 3.018 123.365 120.300 0.079 0.000 2.390 106 Y HA 0.664 5.214 4.550 0.000 0.000 0.324 106 Y C -1.939 173.996 175.900 0.059 0.000 1.151 106 Y CA -0.703 57.443 58.100 0.077 0.000 1.053 106 Y CB 1.350 39.859 38.460 0.082 0.000 1.277 106 Y HN 0.729 nan 8.280 nan 0.000 0.432 107 L N 6.553 127.708 121.223 -0.114 0.000 2.408 107 L HA 0.888 5.229 4.340 0.000 0.000 0.268 107 L C -1.810 174.979 176.870 -0.136 0.000 0.986 107 L CA -0.750 54.073 54.840 -0.029 0.000 0.820 107 L CB 2.034 44.094 42.059 0.002 0.000 1.303 107 L HN 0.379 nan 8.230 nan 0.000 0.411 108 V N 4.385 124.249 119.914 -0.083 0.000 2.628 108 V HA 0.723 4.843 4.120 0.000 0.000 0.306 108 V C -0.525 175.493 176.094 -0.127 0.000 1.045 108 V CA -0.740 61.417 62.300 -0.238 0.000 0.905 108 V CB 1.863 33.471 31.823 -0.358 0.000 0.997 108 V HN 0.786 nan 8.190 nan 0.000 0.436 109 R N 2.287 122.677 120.500 -0.184 0.000 2.512 109 R HA 0.571 4.911 4.340 0.000 0.000 0.291 109 R C -1.702 174.479 176.300 -0.198 0.000 1.097 109 R CA -0.424 55.595 56.100 -0.135 0.000 0.940 109 R CB 1.975 32.252 30.300 -0.038 0.000 1.198 109 R HN 0.559 nan 8.270 nan 0.000 0.429 110 V N 6.161 125.902 119.914 -0.289 0.000 2.397 110 V HA 0.016 4.136 4.120 0.000 0.000 0.262 110 V C 1.294 177.260 176.094 -0.213 0.000 1.047 110 V CA -0.001 62.105 62.300 -0.322 0.000 1.003 110 V CB 0.963 32.456 31.823 -0.550 0.000 1.037 110 V HN 0.731 nan 8.190 nan 0.000 0.480 111 V N 3.851 123.673 119.914 -0.153 0.000 2.323 111 V HA -0.017 4.103 4.120 0.000 0.000 0.244 111 V C 0.962 176.963 176.094 -0.155 0.000 1.041 111 V CA 1.722 63.926 62.300 -0.161 0.000 1.025 111 V CB -0.073 31.621 31.823 -0.215 0.000 0.656 111 V HN 0.991 nan 8.190 nan 0.000 0.451 112 S N -2.043 113.584 115.700 -0.123 0.000 2.552 112 S HA 0.614 5.084 4.470 0.000 0.000 0.272 112 S C -0.763 173.813 174.600 -0.039 0.000 1.150 112 S CA -0.183 57.975 58.200 -0.069 0.000 0.849 112 S CB 2.416 65.579 63.200 -0.062 0.000 1.113 112 S HN 0.287 nan 8.310 nan 0.000 0.458 113 T N 0.818 115.327 114.554 -0.075 0.000 3.087 113 T HA 0.424 4.774 4.350 0.000 0.000 0.351 113 T C -0.975 173.527 174.700 -0.329 0.000 1.520 113 T CA -0.340 61.649 62.100 -0.186 0.000 1.111 113 T CB 1.064 69.814 68.868 -0.196 0.000 1.353 113 T HN 0.913 nan 8.240 nan 0.000 0.481 114 N N 2.875 121.351 118.700 -0.374 0.000 2.235 114 N HA 0.117 4.857 4.740 0.000 0.000 0.209 114 N C 0.766 176.327 175.510 0.086 0.000 1.122 114 N CA 0.114 53.071 53.050 -0.156 0.000 0.845 114 N CB -0.654 37.706 38.487 -0.213 0.000 1.004 114 N HN 0.825 nan 8.380 nan 0.000 0.499 115 Y N -0.308 120.084 120.300 0.154 0.000 2.802 115 Y HA -0.420 4.130 4.550 0.000 0.000 0.485 115 Y C 1.321 177.268 175.900 0.079 0.000 1.190 115 Y CA 2.063 60.303 58.100 0.233 0.000 2.757 115 Y CB -1.931 36.608 38.460 0.132 0.000 0.919 115 Y HN 0.497 nan 8.280 nan 0.000 0.540 116 N N 0.015 118.797 118.700 0.137 0.000 2.280 116 N HA 0.155 4.895 4.740 0.000 0.000 0.192 116 N C 0.931 176.421 175.510 -0.034 0.000 1.109 116 N CA 1.294 54.340 53.050 -0.007 0.000 0.855 116 N CB 0.191 38.687 38.487 0.014 0.000 0.974 116 N HN 0.734 nan 8.380 nan 0.000 0.482 117 Q N -1.266 118.552 119.800 0.031 0.000 2.534 117 Q HA 0.187 4.527 4.340 0.000 0.000 0.207 117 Q C -0.589 175.609 176.000 0.330 0.000 0.735 117 Q CA 0.144 56.021 55.803 0.124 0.000 0.904 117 Q CB 0.503 29.350 28.738 0.180 0.000 1.294 117 Q HN 0.668 nan 8.270 nan 0.000 0.553 118 H N -1.422 117.868 119.070 0.367 0.000 2.949 118 H HA 0.899 5.455 4.556 0.000 0.000 0.356 118 H C -1.449 173.995 175.328 0.192 0.000 1.212 118 H CA -1.135 55.115 56.048 0.337 0.000 1.136 118 H CB 1.983 31.849 29.762 0.173 0.000 1.869 118 H HN 0.155 nan 8.280 nan 0.000 0.556 119 A N 1.491 124.405 122.820 0.156 0.000 2.582 119 A HA 0.531 4.851 4.320 0.000 0.000 0.297 119 A C -1.481 176.076 177.584 -0.045 0.000 1.059 119 A CA -0.873 51.132 52.037 -0.054 0.000 0.705 119 A CB 1.327 20.064 19.000 -0.439 0.000 1.279 119 A HN 0.639 nan 8.150 nan 0.000 0.404 120 M N 2.292 121.868 119.600 -0.040 0.000 2.181 120 M HA 0.524 5.004 4.480 0.000 0.000 0.323 120 M C -1.186 175.067 176.300 -0.079 0.000 1.004 120 M CA -0.698 54.577 55.300 -0.042 0.000 0.941 120 M CB 1.872 34.484 32.600 0.020 0.000 1.579 120 M HN 0.446 nan 8.290 nan 0.000 0.427 121 V N 3.551 123.396 119.914 -0.114 0.000 2.604 121 V HA 0.501 4.621 4.120 0.000 0.000 0.305 121 V C -1.152 174.873 176.094 -0.115 0.000 1.043 121 V CA -0.760 61.422 62.300 -0.197 0.000 0.888 121 V CB 2.208 33.840 31.823 -0.317 0.000 0.995 121 V HN 0.706 nan 8.190 nan 0.000 0.429 122 F N 5.076 124.821 119.950 -0.342 0.000 2.436 122 F HA 0.800 5.327 4.527 0.000 0.000 0.340 122 F C -1.098 174.443 175.800 -0.433 0.000 1.113 122 F CA -0.731 57.174 58.000 -0.159 0.000 1.022 122 F CB 0.983 39.981 39.000 -0.004 0.000 1.128 122 F HN 0.357 nan 8.300 nan 0.000 0.466 123 F N 4.722 124.281 119.950 -0.653 0.000 2.546 123 F HA 0.557 5.084 4.527 0.000 0.000 0.320 123 F C -0.473 174.847 175.800 -0.800 0.000 1.076 123 F CA -0.986 56.672 58.000 -0.570 0.000 0.928 123 F CB 2.108 40.922 39.000 -0.309 0.000 1.189 123 F HN 0.336 nan 8.300 nan 0.000 0.465 124 K N 3.296 123.439 120.400 -0.428 0.000 2.615 124 K HA 0.369 4.689 4.320 0.000 0.000 0.249 124 K C -1.658 174.774 176.600 -0.279 0.000 0.977 124 K CA -0.779 55.351 56.287 -0.262 0.000 0.833 124 K CB 1.534 33.981 32.500 -0.089 0.000 1.208 124 K HN 0.787 nan 8.250 nan 0.000 0.443 125 K N 1.422 121.733 120.400 -0.148 0.000 2.318 125 K HA 0.554 4.874 4.320 0.000 0.000 0.249 125 K C -1.214 175.459 176.600 0.123 0.000 0.942 125 K CA -0.961 55.305 56.287 -0.035 0.000 0.808 125 K CB 2.171 34.694 32.500 0.039 0.000 1.189 125 K HN 0.124 nan 8.250 nan 0.000 0.428 126 V N 1.614 121.609 119.914 0.135 0.000 2.384 126 V HA 0.455 4.575 4.120 0.000 0.000 0.287 126 V C -0.900 175.297 176.094 0.172 0.000 1.020 126 V CA -0.535 61.843 62.300 0.131 0.000 0.850 126 V CB 1.213 33.084 31.823 0.079 0.000 0.987 126 V HN 0.891 nan 8.190 nan 0.000 0.436 127 S N 3.479 119.305 115.700 0.210 0.000 2.572 127 S HA 0.516 4.986 4.470 0.000 0.000 0.274 127 S C -0.379 174.334 174.600 0.188 0.000 1.150 127 S CA -0.469 57.854 58.200 0.205 0.000 0.944 127 S CB 1.460 64.793 63.200 0.223 0.000 1.071 127 S HN 0.792 nan 8.310 nan 0.000 0.479 128 Q N 2.974 122.854 119.800 0.133 0.000 2.434 128 Q HA -0.242 4.098 4.340 0.000 0.000 0.299 128 Q C 0.184 176.228 176.000 0.074 0.000 1.286 128 Q CA 1.246 57.109 55.803 0.099 0.000 0.872 128 Q CB -2.184 26.617 28.738 0.104 0.000 1.193 128 Q HN 0.954 nan 8.270 nan 0.000 0.466 129 N N -2.138 116.600 118.700 0.063 0.000 2.778 129 N HA -0.259 4.481 4.740 0.000 0.000 0.249 129 N C -0.758 174.746 175.510 -0.010 0.000 1.069 129 N CA 1.322 54.389 53.050 0.029 0.000 0.831 129 N CB -0.378 38.121 38.487 0.020 0.000 1.142 129 N HN 0.412 nan 8.380 nan 0.000 0.573 130 R N 1.098 121.587 120.500 -0.018 0.000 2.294 130 R HA 0.277 4.617 4.340 0.000 0.000 0.319 130 R C -0.377 175.741 176.300 -0.303 0.000 0.984 130 R CA -0.494 55.487 56.100 -0.199 0.000 0.861 130 R CB 1.242 31.390 30.300 -0.253 0.000 1.104 130 R HN 0.204 nan 8.270 nan 0.000 0.451 131 E N 3.443 123.456 120.200 -0.312 0.000 2.044 131 E HA 0.116 4.466 4.350 0.000 0.000 0.282 131 E C -1.175 175.271 176.600 -0.255 0.000 1.031 131 E CA -0.279 56.014 56.400 -0.177 0.000 0.824 131 E CB 0.483 30.139 29.700 -0.073 0.000 1.076 131 E HN 0.387 nan 8.360 nan 0.000 0.395 132 Y N 4.012 124.341 120.300 0.048 0.000 2.387 132 Y HA 0.440 4.990 4.550 0.000 0.000 0.336 132 Y C -0.194 175.743 175.900 0.061 0.000 1.067 132 Y CA -0.947 57.164 58.100 0.020 0.000 1.114 132 Y CB 1.040 39.474 38.460 -0.044 0.000 1.208 132 Y HN 0.398 nan 8.280 nan 0.000 0.458 133 F N 0.546 120.499 119.950 0.005 0.000 2.613 133 F HA 0.859 5.386 4.527 0.000 0.000 0.310 133 F C -1.585 174.134 175.800 -0.134 0.000 1.085 133 F CA -1.496 56.405 58.000 -0.165 0.000 0.945 133 F CB 1.884 40.767 39.000 -0.195 0.000 1.298 133 F HN 0.444 nan 8.300 nan 0.000 0.455 134 K N 1.836 122.113 120.400 -0.204 0.000 2.556 134 K HA 0.806 5.126 4.320 0.000 0.000 0.274 134 K C -2.217 174.443 176.600 0.101 0.000 0.966 134 K CA -0.937 55.266 56.287 -0.140 0.000 0.865 134 K CB 2.574 35.005 32.500 -0.114 0.000 1.444 134 K HN 0.637 nan 8.250 nan 0.000 0.433 135 I N 1.182 121.878 120.570 0.211 0.000 2.465 135 I HA 0.304 4.474 4.170 0.000 0.000 0.291 135 I C -0.365 175.980 176.117 0.379 0.000 1.014 135 I CA -0.411 61.127 61.300 0.396 0.000 1.093 135 I CB 2.162 40.468 38.000 0.510 0.000 1.267 135 I HN 0.779 nan 8.210 nan 0.000 0.431 136 T N 4.172 118.878 114.554 0.254 0.000 2.824 136 T HA 0.554 4.904 4.350 0.000 0.000 0.280 136 T C -0.462 174.057 174.700 -0.302 0.000 0.995 136 T CA -0.740 61.319 62.100 -0.070 0.000 1.009 136 T CB 1.441 70.149 68.868 -0.267 0.000 0.955 136 T HN 0.505 nan 8.240 nan 0.000 0.452 137 L N 4.558 125.449 121.223 -0.554 0.000 2.270 137 L HA 0.364 4.704 4.340 0.000 0.000 0.286 137 L C -1.204 175.567 176.870 -0.165 0.000 1.059 137 L CA -0.740 53.778 54.840 -0.537 0.000 0.839 137 L CB -0.179 41.247 42.059 -1.055 0.000 1.221 137 L HN 0.752 nan 8.230 nan 0.000 0.431 138 Y N 2.658 122.903 120.300 -0.091 0.000 2.316 138 Y HA 0.516 5.066 4.550 0.000 0.000 0.331 138 Y C 0.961 176.999 175.900 0.230 0.000 1.083 138 Y CA -0.999 57.105 58.100 0.005 0.000 1.206 138 Y CB 1.688 39.944 38.460 -0.340 0.000 1.195 138 Y HN 0.555 nan 8.280 nan 0.000 0.497 139 G N 2.651 111.782 108.800 0.552 0.000 2.566 139 G HA2 0.436 4.396 3.960 0.000 0.000 0.311 139 G HA3 0.436 4.396 3.960 0.000 0.000 0.311 139 G C 0.327 175.510 174.900 0.472 0.000 1.322 139 G CA -0.749 44.636 45.100 0.476 0.000 0.969 139 G HN 0.574 nan 8.290 nan 0.000 0.490 140 R N 0.169 120.838 120.500 0.281 0.000 2.115 140 R HA 0.062 4.402 4.340 0.000 0.000 0.226 140 R C 1.883 178.287 176.300 0.172 0.000 1.100 140 R CA 1.633 57.728 56.100 -0.008 0.000 0.980 140 R CB -0.127 30.065 30.300 -0.179 0.000 0.875 140 R HN 0.681 nan 8.270 nan 0.000 0.445 141 T N -2.953 111.691 114.554 0.150 0.000 2.923 141 T HA 0.295 4.645 4.350 0.000 0.000 0.281 141 T C 0.662 175.306 174.700 -0.094 0.000 0.995 141 T CA -0.841 61.276 62.100 0.027 0.000 0.985 141 T CB 1.489 70.348 68.868 -0.014 0.000 1.114 141 T HN -0.031 nan 8.240 nan 0.000 0.548 142 K N -0.063 120.114 120.400 -0.372 0.000 2.366 142 K HA 0.110 4.430 4.320 0.000 0.000 0.198 142 K C 0.450 176.979 176.600 -0.118 0.000 1.044 142 K CA 0.667 56.734 56.287 -0.367 0.000 0.973 142 K CB 0.197 32.421 32.500 -0.460 0.000 0.767 142 K HN 0.536 nan 8.250 nan 0.000 0.475 143 E N 0.996 121.152 120.200 -0.073 0.000 2.199 143 E HA 0.388 4.739 4.350 0.000 0.000 0.269 143 E C -0.578 176.031 176.600 0.015 0.000 0.899 143 E CA -0.417 55.967 56.400 -0.026 0.000 0.772 143 E CB 2.176 31.854 29.700 -0.037 0.000 1.155 143 E HN 0.012 nan 8.360 nan 0.000 0.408 144 L N 0.490 121.728 121.223 0.025 0.000 2.283 144 L HA 0.431 4.771 4.340 0.000 0.000 0.259 144 L C 0.759 177.635 176.870 0.010 0.000 1.027 144 L CA -1.026 53.839 54.840 0.042 0.000 0.828 144 L CB 1.957 44.061 42.059 0.074 0.000 1.380 144 L HN 0.580 nan 8.230 nan 0.000 0.425 145 T N -2.998 111.562 114.554 0.011 0.000 2.766 145 T HA 0.088 4.438 4.350 0.000 0.000 0.295 145 T C 1.003 175.692 174.700 -0.017 0.000 1.024 145 T CA -0.301 61.796 62.100 -0.005 0.000 1.018 145 T CB 1.148 70.015 68.868 -0.001 0.000 1.002 145 T HN 0.509 nan 8.240 nan 0.000 0.532 146 S N 0.751 116.437 115.700 -0.023 0.000 2.368 146 S HA -0.005 4.465 4.470 0.000 0.000 0.224 146 S C 2.681 177.280 174.600 -0.002 0.000 1.029 146 S CA 1.390 59.573 58.200 -0.028 0.000 0.988 146 S CB -1.031 62.153 63.200 -0.028 0.000 0.838 146 S HN 0.918 nan 8.310 nan 0.000 0.462 147 E N 0.967 121.168 120.200 0.000 0.000 2.033 147 E HA -0.181 4.169 4.350 0.000 0.000 0.199 147 E C 2.200 178.810 176.600 0.016 0.000 1.011 147 E CA 1.873 58.277 56.400 0.007 0.000 0.815 147 E CB -1.393 28.305 29.700 -0.004 0.000 0.755 147 E HN 0.366 nan 8.360 nan 0.000 0.451 148 L N 0.610 121.828 121.223 -0.009 0.000 2.079 148 L HA -0.155 4.185 4.340 0.000 0.000 0.210 148 L C 2.756 179.692 176.870 0.110 0.000 1.081 148 L CA 2.368 57.200 54.840 -0.014 0.000 0.752 148 L CB -0.922 41.085 42.059 -0.087 0.000 0.896 148 L HN 0.577 nan 8.230 nan 0.000 0.433 149 K N -1.347 119.130 120.400 0.128 0.000 2.103 149 K HA -0.117 4.203 4.320 0.000 0.000 0.204 149 K C 2.196 178.999 176.600 0.339 0.000 1.052 149 K CA 1.066 57.517 56.287 0.274 0.000 0.945 149 K CB -0.133 32.395 32.500 0.046 0.000 0.722 149 K HN 0.401 nan 8.250 nan 0.000 0.443 150 E N 1.052 121.360 120.200 0.179 0.000 2.072 150 E HA -0.179 4.171 4.350 0.000 0.000 0.191 150 E C 1.739 178.442 176.600 0.172 0.000 0.985 150 E CA 1.027 57.523 56.400 0.159 0.000 0.801 150 E CB -0.381 29.371 29.700 0.086 0.000 0.750 150 E HN 0.246 nan 8.360 nan 0.000 0.452 151 N N 0.305 119.099 118.700 0.157 0.000 2.094 151 N HA -0.191 4.550 4.740 0.000 0.000 0.191 151 N C 1.605 177.263 175.510 0.247 0.000 1.023 151 N CA 1.272 54.413 53.050 0.151 0.000 0.857 151 N CB -0.310 38.232 38.487 0.091 0.000 1.013 151 N HN 0.144 nan 8.380 nan 0.000 0.426 152 F N 0.569 120.617 119.950 0.163 0.000 2.113 152 F HA -0.012 4.515 4.527 0.000 0.000 0.297 152 F C 1.948 177.880 175.800 0.220 0.000 1.103 152 F CA 1.062 59.191 58.000 0.215 0.000 1.248 152 F CB -0.144 38.980 39.000 0.208 0.000 0.999 152 F HN 0.038 nan 8.300 nan 0.000 0.475 153 I N 1.004 121.641 120.570 0.111 0.000 2.163 153 I HA -0.329 3.841 4.170 0.000 0.000 0.243 153 I C 2.714 178.802 176.117 -0.048 0.000 1.085 153 I CA 1.697 62.986 61.300 -0.019 0.000 1.347 153 I CB -0.632 37.472 38.000 0.173 0.000 1.044 153 I HN 0.234 nan 8.210 nan 0.000 0.408 154 R N 0.998 121.526 120.500 0.048 0.000 2.153 154 R HA -0.172 4.168 4.340 0.000 0.000 0.218 154 R C 2.293 178.635 176.300 0.070 0.000 1.072 154 R CA 1.257 57.387 56.100 0.050 0.000 0.990 154 R CB -0.745 29.598 30.300 0.072 0.000 0.889 154 R HN 0.266 nan 8.270 nan 0.000 0.452 155 F N 2.130 122.047 119.950 -0.055 0.000 2.113 155 F HA -0.025 4.502 4.527 0.000 0.000 0.297 155 F C 2.132 177.882 175.800 -0.083 0.000 1.103 155 F CA 1.577 59.548 58.000 -0.049 0.000 1.248 155 F CB -0.462 38.536 39.000 -0.002 0.000 0.999 155 F HN -0.019 nan 8.300 nan 0.000 0.475 156 S N 0.433 115.943 115.700 -0.316 0.000 2.374 156 S HA -0.242 4.228 4.470 0.000 0.000 0.227 156 S C 1.973 176.424 174.600 -0.249 0.000 1.037 156 S CA 1.700 59.668 58.200 -0.386 0.000 1.024 156 S CB -0.355 62.553 63.200 -0.487 0.000 0.861 156 S HN 0.399 nan 8.310 nan 0.000 0.456 157 K N 1.190 121.487 120.400 -0.171 0.000 2.097 157 K HA -0.047 4.273 4.320 0.000 0.000 0.205 157 K C 2.498 179.032 176.600 -0.110 0.000 1.050 157 K CA 1.366 57.592 56.287 -0.102 0.000 0.938 157 K CB -0.272 32.196 32.500 -0.053 0.000 0.718 157 K HN 0.473 nan 8.250 nan 0.000 0.442 158 S N 0.942 116.562 115.700 -0.134 0.000 2.469 158 S HA -0.090 4.380 4.470 0.000 0.000 0.238 158 S C 1.559 176.049 174.600 -0.182 0.000 0.998 158 S CA 0.873 58.999 58.200 -0.123 0.000 0.957 158 S CB -0.306 62.856 63.200 -0.063 0.000 0.764 158 S HN 0.235 nan 8.310 nan 0.000 0.514 159 L N 0.512 121.586 121.223 -0.248 0.000 2.667 159 L HA 0.420 4.760 4.340 0.000 0.000 0.232 159 L C 1.632 178.444 176.870 -0.097 0.000 1.138 159 L CA 0.227 54.936 54.840 -0.220 0.000 0.921 159 L CB -0.306 41.593 42.059 -0.266 0.000 1.180 159 L HN 0.562 nan 8.230 nan 0.000 0.487 160 G N 0.582 109.339 108.800 -0.071 0.000 2.144 160 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 160 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 160 G C 0.032 174.924 174.900 -0.015 0.000 0.988 160 G CA -0.478 44.602 45.100 -0.033 0.000 0.659 160 G HN 0.189 nan 8.290 nan 0.000 0.522 161 L N 2.428 123.637 121.223 -0.023 0.000 2.276 161 L HA 0.455 4.795 4.340 0.000 0.000 0.286 161 L C -1.188 175.674 176.870 -0.014 0.000 1.061 161 L CA -2.054 52.760 54.840 -0.043 0.000 0.807 161 L CB 1.104 43.121 42.059 -0.069 0.000 1.177 161 L HN 0.011 nan 8.230 nan 0.000 0.429 162 P HA 0.120 nan 4.420 nan 0.000 0.277 162 P C 0.229 177.563 177.300 0.058 0.000 1.271 162 P CA -0.451 62.682 63.100 0.055 0.000 0.795 162 P CB 1.241 32.995 31.700 0.090 0.000 1.101 163 E N 0.605 120.828 120.200 0.039 0.000 2.085 163 E HA -0.210 4.140 4.350 0.000 0.000 0.194 163 E C 1.596 178.212 176.600 0.026 0.000 0.994 163 E CA 1.681 58.102 56.400 0.035 0.000 0.801 163 E CB -0.466 29.257 29.700 0.039 0.000 0.743 163 E HN 0.466 nan 8.360 nan 0.000 0.453 164 N N -0.598 118.105 118.700 0.005 0.000 2.521 164 N HA -0.149 4.591 4.740 0.000 0.000 0.188 164 N C 0.619 176.031 175.510 -0.162 0.000 1.146 164 N CA 0.727 53.740 53.050 -0.062 0.000 0.893 164 N CB -0.118 38.316 38.487 -0.087 0.000 0.975 164 N HN 0.306 nan 8.380 nan 0.000 0.451 165 H N 0.004 119.048 119.070 -0.045 0.000 2.529 165 H HA 0.372 4.928 4.556 0.000 0.000 0.277 165 H C -0.083 175.188 175.328 -0.094 0.000 1.004 165 H CA -0.088 55.916 56.048 -0.073 0.000 1.167 165 H CB 0.985 30.694 29.762 -0.088 0.000 1.445 165 H HN 0.204 nan 8.280 nan 0.000 0.554 166 I N 1.751 122.316 120.570 -0.007 0.000 2.406 166 I HA 0.214 4.384 4.170 0.000 0.000 0.290 166 I C -0.152 175.914 176.117 -0.085 0.000 0.999 166 I CA -0.977 60.276 61.300 -0.079 0.000 1.124 166 I CB 2.236 40.160 38.000 -0.128 0.000 1.289 166 I HN -0.223 nan 8.210 nan 0.000 0.441 167 V N 3.015 122.847 119.914 -0.137 0.000 2.962 167 V HA 0.624 4.744 4.120 0.000 0.000 0.313 167 V C -1.423 174.497 176.094 -0.289 0.000 1.099 167 V CA -0.674 61.566 62.300 -0.101 0.000 0.971 167 V CB 2.241 34.061 31.823 -0.006 0.000 1.028 167 V HN 0.497 nan 8.190 nan 0.000 0.430 168 F N 2.808 122.827 119.950 0.115 0.000 2.359 168 F HA 0.637 5.164 4.527 0.000 0.000 0.369 168 F C -2.216 173.624 175.800 0.067 0.000 1.084 168 F CA -2.025 56.029 58.000 0.090 0.000 1.096 168 F CB 1.467 40.517 39.000 0.084 0.000 1.335 168 F HN 0.372 nan 8.300 nan 0.000 0.457 169 P HA -0.072 nan 4.420 nan 0.000 0.265 169 P C -0.341 177.042 177.300 0.139 0.000 1.187 169 P CA 0.009 63.197 63.100 0.147 0.000 0.766 169 P CB 0.893 32.676 31.700 0.139 0.000 0.820 170 V N 6.026 126.009 119.914 0.116 0.000 2.488 170 V HA 0.215 4.335 4.120 0.000 0.000 0.277 170 V C -2.084 174.054 176.094 0.075 0.000 1.046 170 V CA -2.265 60.088 62.300 0.088 0.000 0.986 170 V CB 0.457 32.325 31.823 0.075 0.000 0.989 170 V HN 0.495 nan 8.190 nan 0.000 0.475 171 P HA 0.183 nan 4.420 nan 0.000 0.264 171 P C -0.427 176.884 177.300 0.018 0.000 1.183 171 P CA 0.546 63.652 63.100 0.009 0.000 0.763 171 P CB 0.239 31.918 31.700 -0.035 0.000 0.807 172 I N -1.000 119.581 120.570 0.018 0.000 3.264 172 I HA 0.526 4.696 4.170 0.000 0.000 0.315 172 I C -0.167 175.931 176.117 -0.032 0.000 1.154 172 I CA -0.795 60.509 61.300 0.006 0.000 0.962 172 I CB 2.392 40.420 38.000 0.046 0.000 1.265 172 I HN -0.000 nan 8.210 nan 0.000 0.463 173 D N 0.116 120.471 120.400 -0.075 0.000 2.454 173 D HA 0.090 4.730 4.640 0.000 0.000 0.219 173 D C 0.047 176.266 176.300 -0.133 0.000 1.081 173 D CA 0.542 54.492 54.000 -0.082 0.000 0.867 173 D CB 0.437 41.192 40.800 -0.075 0.000 1.054 173 D HN 0.530 nan 8.370 nan 0.000 0.500 174 Q N -0.232 119.397 119.800 -0.285 0.000 2.332 174 Q HA 0.178 4.518 4.340 0.000 0.000 0.263 174 Q C 1.004 176.844 176.000 -0.268 0.000 0.979 174 Q CA 0.074 55.612 55.803 -0.441 0.000 0.885 174 Q CB 1.019 29.062 28.738 -1.158 0.000 1.218 174 Q HN 0.157 nan 8.270 nan 0.000 0.405 175 c N 0.070 118.581 118.600 -0.148 0.000 5.885 175 c HA -0.301 4.269 4.570 0.000 0.000 0.328 175 c C 1.639 175.744 174.090 0.024 0.000 2.432 175 c CA 1.040 57.349 56.329 -0.033 0.000 2.196 175 c CB -2.335 40.157 42.510 -0.029 0.000 3.235 175 c HN 1.005 nan 8.230 nan 0.000 0.261 176 I N -0.458 120.140 120.570 0.046 0.000 3.646 176 I HA 0.268 4.438 4.170 0.000 0.000 0.301 176 I C 0.228 176.438 176.117 0.154 0.000 1.276 176 I CA 0.892 62.261 61.300 0.116 0.000 1.254 176 I CB -0.327 37.805 38.000 0.220 0.000 1.020 176 I HN 0.384 nan 8.210 nan 0.000 0.473 177 D N 0.000 120.459 120.400 0.098 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.055 54.000 0.092 0.000 0.868 177 D CB 0.000 40.839 40.800 0.065 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683