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 3fw4_1_B DATA FIRST_RESID 6 DATA SEQUENCE DLIPAPPLSK VPLQQNFQDN XXQGKWYVVG LAGNAILXXX XXXQKMYATI DATA SEQUENCE YELKEDKXYN VTSVLFRKXX cDYWIRTFXX XXXPGEFTLG NIKSYPGLTS DATA SEQUENCE YLVRVVSTNY NXXAMVFFKK VSQNREYFKI TLYGRTKELT XXXXXXXXXX DATA SEQUENCE SKSLGLPENX XXFPVPIDQc IDG 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.295 176.300 -0.008 0.000 2.045 6 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 6 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 7 L N 0.083 121.297 121.223 -0.015 0.000 2.333 7 L HA 0.852 5.192 4.340 0.000 0.000 0.269 7 L C 0.706 177.607 176.870 0.052 0.000 1.010 7 L CA -0.973 53.874 54.840 0.011 0.000 0.818 7 L CB 1.427 43.466 42.059 -0.033 0.000 1.306 7 L HN 0.435 nan 8.230 nan 0.000 0.430 8 I N 2.354 122.989 120.570 0.108 0.000 2.556 8 I HA 0.335 4.505 4.170 0.000 0.000 0.284 8 I C -1.650 174.598 176.117 0.218 0.000 1.114 8 I CA -1.711 59.687 61.300 0.163 0.000 1.418 8 I CB 0.567 38.700 38.000 0.222 0.000 1.394 8 I HN 0.888 nan 8.210 nan 0.000 0.552 9 P HA 0.183 nan 4.420 nan 0.000 0.269 9 P C -0.435 176.790 177.300 -0.124 0.000 1.209 9 P CA -0.252 62.857 63.100 0.015 0.000 0.776 9 P CB 0.473 32.156 31.700 -0.029 0.000 0.876 10 A N 5.054 127.758 122.820 -0.195 0.000 2.491 10 A HA 0.365 4.686 4.320 0.000 0.000 0.261 10 A C -1.786 175.512 177.584 -0.476 0.000 1.101 10 A CA -0.906 50.807 52.037 -0.540 0.000 0.772 10 A CB -1.405 17.463 19.000 -0.219 0.000 1.043 10 A HN 0.415 nan 8.150 nan 0.000 0.501 11 P HA 0.257 nan 4.420 nan 0.000 0.270 11 P C -2.342 174.825 177.300 -0.222 0.000 1.227 11 P CA -0.724 62.169 63.100 -0.346 0.000 0.788 11 P CB -0.434 31.067 31.700 -0.332 0.000 0.926 12 P HA 0.015 nan 4.420 nan 0.000 0.268 12 P C 0.997 178.243 177.300 -0.090 0.000 1.208 12 P CA -0.080 62.961 63.100 -0.098 0.000 0.777 12 P CB 0.227 31.884 31.700 -0.072 0.000 0.875 13 L N -0.669 120.512 121.223 -0.070 0.000 2.131 13 L HA -0.124 4.216 4.340 0.000 0.000 0.210 13 L C 2.047 178.888 176.870 -0.048 0.000 1.092 13 L CA 2.263 57.069 54.840 -0.057 0.000 0.759 13 L CB -1.697 40.337 42.059 -0.041 0.000 0.903 13 L HN 0.323 nan 8.230 nan 0.000 0.435 14 S N 0.876 116.550 115.700 -0.043 0.000 2.453 14 S HA 0.022 4.492 4.470 0.000 0.000 0.231 14 S C 2.274 176.851 174.600 -0.037 0.000 1.005 14 S CA 1.505 59.684 58.200 -0.035 0.000 0.949 14 S CB -0.522 62.661 63.200 -0.029 0.000 0.774 14 S HN 0.539 nan 8.310 nan 0.000 0.510 15 K N 0.626 120.998 120.400 -0.048 0.000 2.057 15 K HA 0.549 4.869 4.320 0.000 0.000 0.206 15 K C 1.209 177.784 176.600 -0.042 0.000 1.050 15 K CA 1.094 57.353 56.287 -0.046 0.000 0.935 15 K CB -1.815 30.648 32.500 -0.062 0.000 0.715 15 K HN 1.062 nan 8.250 nan 0.000 0.439 16 V N 2.943 122.827 119.914 -0.050 0.000 2.439 16 V HA 0.422 4.542 4.120 0.000 0.000 0.271 16 V C -2.356 173.713 176.094 -0.041 0.000 1.040 16 V CA -1.993 60.281 62.300 -0.044 0.000 1.002 16 V CB 0.105 31.896 31.823 -0.053 0.000 1.000 16 V HN 0.304 nan 8.190 nan 0.000 0.477 17 P HA 0.447 nan 4.420 nan 0.000 0.276 17 P C -0.738 176.538 177.300 -0.040 0.000 1.230 17 P CA -0.394 62.686 63.100 -0.033 0.000 0.776 17 P CB 1.321 33.004 31.700 -0.028 0.000 0.888 18 L N 2.570 123.773 121.223 -0.034 0.000 2.326 18 L HA 0.295 4.635 4.340 0.000 0.000 0.278 18 L C 0.183 177.036 176.870 -0.029 0.000 1.092 18 L CA -0.197 54.623 54.840 -0.034 0.000 0.810 18 L CB 0.614 42.660 42.059 -0.022 0.000 1.153 18 L HN 0.364 nan 8.230 nan 0.000 0.439 19 Q N 2.826 122.605 119.800 -0.035 0.000 2.288 19 Q HA 0.461 4.801 4.340 0.000 0.000 0.254 19 Q C -0.369 175.622 176.000 -0.014 0.000 0.932 19 Q CA -0.198 55.588 55.803 -0.029 0.000 0.902 19 Q CB 1.123 29.835 28.738 -0.044 0.000 1.203 19 Q HN 0.854 nan 8.270 nan 0.000 0.415 20 Q N 0.793 120.588 119.800 -0.008 0.000 2.396 20 Q HA 0.408 4.748 4.340 0.000 0.000 0.221 20 Q C 0.400 176.403 176.000 0.005 0.000 1.025 20 Q CA 0.375 56.179 55.803 0.000 0.000 0.946 20 Q CB -0.289 28.449 28.738 0.001 0.000 1.224 20 Q HN 1.244 nan 8.270 nan 0.000 0.539 21 N N -2.932 115.775 118.700 0.012 0.000 2.573 21 N HA 0.172 4.912 4.740 0.000 0.000 0.275 21 N C 0.580 176.105 175.510 0.025 0.000 1.208 21 N CA 1.187 54.248 53.050 0.018 0.000 0.688 21 N CB -2.444 36.053 38.487 0.017 0.000 0.882 21 N HN 2.132 nan 8.380 nan 0.000 0.548 22 F N -0.373 119.595 119.950 0.031 0.000 2.234 22 F HA 0.237 4.764 4.527 0.000 0.000 0.299 22 F C 1.634 177.467 175.800 0.056 0.000 1.087 22 F CA 1.847 59.874 58.000 0.044 0.000 1.340 22 F CB -0.177 38.853 39.000 0.050 0.000 1.031 22 F HN 0.889 nan 8.300 nan 0.000 0.500 23 Q N 0.340 120.168 119.800 0.047 0.000 2.293 23 Q HA 0.433 4.773 4.340 0.000 0.000 0.263 23 Q C -0.069 175.966 176.000 0.057 0.000 1.002 23 Q CA 0.818 56.650 55.803 0.049 0.000 0.910 23 Q CB 1.426 30.185 28.738 0.035 0.000 1.185 23 Q HN 0.674 nan 8.270 nan 0.000 0.401 24 D N 1.209 121.657 120.400 0.080 0.000 2.020 24 D HA -0.020 4.620 4.640 0.000 0.000 0.321 24 D C 0.149 176.549 176.300 0.168 0.000 1.334 24 D CA 0.934 54.996 54.000 0.102 0.000 1.243 24 D CB -0.406 40.428 40.800 0.057 0.000 2.339 24 D HN 0.491 nan 8.370 nan 0.000 0.357 29 G N -0.137 108.651 108.800 -0.020 0.000 2.579 29 G HA2 0.462 4.422 3.960 0.000 0.000 0.160 29 G HA3 0.462 4.422 3.960 0.000 0.000 0.160 29 G C -0.810 174.045 174.900 -0.075 0.000 1.386 29 G CA 0.588 45.663 45.100 -0.042 0.000 0.713 29 G HN 0.597 nan 8.290 nan 0.000 0.688 30 K N -0.075 120.114 120.400 -0.350 0.000 2.535 30 K HA 0.647 4.967 4.320 0.000 0.000 0.253 30 K C -1.633 174.718 176.600 -0.415 0.000 0.953 30 K CA -0.769 55.381 56.287 -0.229 0.000 0.863 30 K CB 0.854 33.260 32.500 -0.157 0.000 1.111 30 K HN 0.363 nan 8.250 nan 0.000 0.431 31 W N -0.545 120.741 121.300 -0.024 0.000 2.762 31 W HA 0.782 5.442 4.660 -0.000 0.000 0.355 31 W C 0.225 176.695 176.519 -0.083 0.000 1.124 31 W CA -0.739 56.573 57.345 -0.055 0.000 1.141 31 W CB 1.322 30.744 29.460 -0.064 0.000 1.432 31 W HN 0.811 nan 8.180 nan 0.000 0.586 32 Y N -0.951 119.449 120.300 0.167 0.000 2.457 32 Y HA 0.686 5.236 4.550 0.000 0.000 0.343 32 Y C -0.232 175.651 175.900 -0.028 0.000 0.994 32 Y CA -1.902 56.206 58.100 0.013 0.000 1.031 32 Y CB 0.592 39.058 38.460 0.010 0.000 1.246 32 Y HN 0.867 nan 8.280 nan 0.000 0.449 33 V N 2.953 122.764 119.914 -0.173 0.000 2.302 33 V HA 0.467 4.587 4.120 0.000 0.000 0.244 33 V C 1.350 177.434 176.094 -0.017 0.000 1.160 33 V CA 0.953 63.164 62.300 -0.148 0.000 1.127 33 V CB -0.273 31.344 31.823 -0.343 0.000 1.253 33 V HN 2.020 nan 8.190 nan 0.000 0.496 34 V N 3.959 123.881 119.914 0.012 0.000 2.667 34 V HA 0.502 4.622 4.120 0.000 0.000 0.252 34 V C 1.142 177.258 176.094 0.037 0.000 1.065 34 V CA 1.833 64.150 62.300 0.030 0.000 1.083 34 V CB -0.232 31.610 31.823 0.033 0.000 0.692 34 V HN 1.049 nan 8.190 nan 0.000 0.468 35 G N -2.308 106.515 108.800 0.039 0.000 2.690 35 G HA2 0.844 4.804 3.960 0.000 0.000 0.291 35 G HA3 0.844 4.804 3.960 0.000 0.000 0.291 35 G C -1.677 173.259 174.900 0.061 0.000 1.403 35 G CA 0.121 45.248 45.100 0.045 0.000 0.864 35 G HN 1.475 nan 8.290 nan 0.000 0.480 36 L N -1.043 120.216 121.223 0.061 0.000 2.543 36 L HA 0.967 5.307 4.340 0.000 0.000 0.265 36 L C -0.196 176.694 176.870 0.032 0.000 0.945 36 L CA -0.436 54.445 54.840 0.069 0.000 0.869 36 L CB 0.983 43.106 42.059 0.107 0.000 1.294 36 L HN 2.082 nan 8.230 nan 0.000 0.405 37 A N 1.330 124.161 122.820 0.019 0.000 2.401 37 A HA 1.132 5.452 4.320 0.000 0.000 0.310 37 A C 0.310 177.839 177.584 -0.092 0.000 1.075 37 A CA -0.249 51.774 52.037 -0.023 0.000 0.746 37 A CB 1.953 20.951 19.000 -0.003 0.000 1.277 37 A HN 2.887 nan 8.150 nan 0.000 0.425 38 G N 0.382 109.076 108.800 -0.177 0.000 2.361 38 G HA2 0.385 4.345 3.960 0.000 0.000 0.299 38 G HA3 0.385 4.345 3.960 0.000 0.000 0.299 38 G C -0.121 174.586 174.900 -0.321 0.000 1.544 38 G CA 0.012 44.893 45.100 -0.366 0.000 0.860 38 G HN 1.073 nan 8.290 nan 0.000 0.610 39 N N -0.513 117.908 118.700 -0.464 0.000 2.459 39 N HA 0.143 4.883 4.740 0.000 0.000 0.181 39 N C 1.264 176.756 175.510 -0.031 0.000 1.046 39 N CA 1.342 54.286 53.050 -0.177 0.000 0.904 39 N CB 0.201 38.647 38.487 -0.070 0.000 0.964 39 N HN 1.025 nan 8.380 nan 0.000 0.444 40 A N -0.185 122.621 122.820 -0.023 0.000 2.965 40 A HA 0.645 4.965 4.320 0.000 0.000 0.304 40 A C 0.408 177.954 177.584 -0.063 0.000 1.214 40 A CA -0.081 51.972 52.037 0.026 0.000 0.977 40 A CB -0.621 18.420 19.000 0.068 0.000 1.127 40 A HN 0.451 nan 8.150 nan 0.000 0.572 41 I N -0.649 119.881 120.570 -0.068 0.000 2.933 41 I HA 0.660 4.830 4.170 0.000 0.000 0.306 41 I C 0.248 176.338 176.117 -0.045 0.000 1.516 41 I CA -0.218 61.042 61.300 -0.068 0.000 0.819 41 I CB -0.371 37.583 38.000 -0.077 0.000 2.085 41 I HN 0.619 nan 8.210 nan 0.000 0.621 50 K N -0.123 120.314 120.400 0.062 0.000 2.349 50 K HA 0.911 5.231 4.320 0.000 0.000 0.243 50 K C -0.408 176.309 176.600 0.194 0.000 1.058 50 K CA -0.778 55.565 56.287 0.094 0.000 0.871 50 K CB 2.232 34.770 32.500 0.065 0.000 1.337 50 K HN 0.908 nan 8.250 nan 0.000 0.469 51 M N 0.498 120.203 119.600 0.175 0.000 2.321 51 M HA 0.463 4.943 4.480 0.000 0.000 0.315 51 M C -1.245 175.161 176.300 0.176 0.000 1.052 51 M CA -0.853 54.572 55.300 0.209 0.000 0.936 51 M CB 1.489 34.137 32.600 0.081 0.000 1.639 51 M HN 0.606 nan 8.290 nan 0.000 0.433 52 Y N 2.024 122.347 120.300 0.038 0.000 2.772 52 Y HA -0.105 4.445 4.550 0.000 0.000 0.057 52 Y C -0.757 175.182 175.900 0.065 0.000 1.956 52 Y CA 0.782 58.924 58.100 0.070 0.000 1.202 52 Y CB -1.232 37.306 38.460 0.130 0.000 1.862 52 Y HN 1.165 nan 8.280 nan 0.000 0.294 53 A N 3.493 126.136 122.820 -0.295 0.000 1.770 53 A HA 0.796 5.116 4.320 0.000 0.000 0.169 53 A C 0.427 177.972 177.584 -0.065 0.000 1.750 53 A CA 0.510 52.492 52.037 -0.092 0.000 1.687 53 A CB 1.082 20.020 19.000 -0.104 0.000 1.516 53 A HN 1.463 nan 8.150 nan 0.000 0.956 54 T N -0.667 113.859 114.554 -0.047 0.000 4.158 54 T HA 0.484 4.834 4.350 0.000 0.000 0.284 54 T C -1.197 173.530 174.700 0.046 0.000 0.649 54 T CA 0.371 62.425 62.100 -0.076 0.000 0.927 54 T CB -0.558 68.245 68.868 -0.109 0.000 1.172 54 T HN 1.675 nan 8.240 nan 0.000 0.479 55 I N 4.193 124.727 120.570 -0.060 0.000 2.385 55 I HA 0.894 5.064 4.170 0.000 0.000 0.294 55 I C -0.776 175.294 176.117 -0.078 0.000 0.988 55 I CA -0.873 60.437 61.300 0.017 0.000 1.265 55 I CB 0.300 38.285 38.000 -0.025 0.000 1.388 55 I HN 0.763 nan 8.210 nan 0.000 0.480 56 Y N 2.832 123.127 120.300 -0.007 0.000 2.393 56 Y HA 0.656 5.206 4.550 0.000 0.000 0.341 56 Y C 0.622 176.575 175.900 0.088 0.000 0.988 56 Y CA -0.246 57.842 58.100 -0.019 0.000 1.078 56 Y CB 1.963 40.345 38.460 -0.131 0.000 1.203 56 Y HN 0.861 nan 8.280 nan 0.000 0.453 57 E N 2.326 122.682 120.200 0.261 0.000 2.409 57 E HA 0.440 4.790 4.350 0.000 0.000 0.259 57 E C -1.400 175.318 176.600 0.197 0.000 0.932 57 E CA -0.716 55.799 56.400 0.192 0.000 0.809 57 E CB 1.146 30.898 29.700 0.088 0.000 1.341 57 E HN 0.594 nan 8.360 nan 0.000 0.405 58 L N 2.399 123.734 121.223 0.186 0.000 2.601 58 L HA 0.356 4.696 4.340 0.000 0.000 0.277 58 L C 0.961 177.860 176.870 0.050 0.000 1.219 58 L CA 0.631 55.510 54.840 0.064 0.000 0.915 58 L CB 0.544 42.614 42.059 0.018 0.000 1.160 58 L HN 0.751 nan 8.230 nan 0.000 0.494 59 K N 2.711 123.135 120.400 0.041 0.000 2.811 59 K HA 0.454 4.774 4.320 0.000 0.000 0.217 59 K C 1.056 177.675 176.600 0.031 0.000 1.115 59 K CA 1.147 57.461 56.287 0.044 0.000 1.179 59 K CB -0.344 32.193 32.500 0.062 0.000 0.994 59 K HN 1.093 nan 8.250 nan 0.000 0.464 60 E N -0.184 120.028 120.200 0.019 0.000 4.625 60 E HA -0.279 4.071 4.350 0.000 0.000 0.165 60 E C 0.345 176.953 176.600 0.014 0.000 1.173 60 E CA 1.623 58.032 56.400 0.015 0.000 2.452 60 E CB -2.373 27.337 29.700 0.016 0.000 1.745 60 E HN 0.647 nan 8.360 nan 0.000 0.486 61 D N 1.445 121.859 120.400 0.023 0.000 2.881 61 D HA 0.449 5.089 4.640 0.000 0.000 0.240 61 D C 0.859 177.184 176.300 0.042 0.000 1.249 61 D CA 1.773 55.788 54.000 0.025 0.000 0.839 61 D CB -0.654 40.161 40.800 0.025 0.000 1.042 61 D HN 1.981 nan 8.370 nan 0.000 0.475 65 N N 1.974 120.794 118.700 0.200 0.000 2.650 65 N HA -0.158 4.582 4.740 0.000 0.000 0.272 65 N C -0.845 174.641 175.510 -0.039 0.000 1.058 65 N CA 0.428 53.533 53.050 0.092 0.000 0.765 65 N CB -0.380 38.156 38.487 0.082 0.000 0.902 65 N HN 0.050 nan 8.380 nan 0.000 0.551 66 V N 1.806 121.613 119.914 -0.179 0.000 2.715 66 V HA 0.232 4.352 4.120 0.000 0.000 0.299 66 V C 0.871 176.772 176.094 -0.322 0.000 1.054 66 V CA 0.360 62.365 62.300 -0.491 0.000 1.077 66 V CB 1.635 32.913 31.823 -0.908 0.000 0.972 66 V HN 0.386 nan 8.190 nan 0.000 0.484 67 T N 3.543 117.886 114.554 -0.352 0.000 2.949 67 T HA 0.409 4.759 4.350 0.000 0.000 0.300 67 T C -0.443 174.029 174.700 -0.380 0.000 0.988 67 T CA -0.412 61.514 62.100 -0.290 0.000 0.993 67 T CB 1.377 70.162 68.868 -0.138 0.000 0.984 67 T HN 0.621 nan 8.240 nan 0.000 0.442 68 S N 1.923 117.221 115.700 -0.669 0.000 2.503 68 S HA 0.889 5.359 4.470 0.000 0.000 0.301 68 S C -0.232 173.879 174.600 -0.814 0.000 1.087 68 S CA -0.745 56.963 58.200 -0.819 0.000 1.042 68 S CB 1.512 63.976 63.200 -1.227 0.000 1.043 68 S HN 0.879 nan 8.310 nan 0.000 0.489 69 V N 2.717 122.394 119.914 -0.395 0.000 2.588 69 V HA 0.873 4.993 4.120 0.000 0.000 0.304 69 V C -0.882 175.198 176.094 -0.023 0.000 1.042 69 V CA -1.071 61.043 62.300 -0.310 0.000 0.877 69 V CB 1.463 33.024 31.823 -0.438 0.000 0.996 69 V HN 0.746 nan 8.190 nan 0.000 0.425 70 L N 1.237 122.517 121.223 0.094 0.000 2.309 70 L HA 0.998 5.338 4.340 0.000 0.000 0.261 70 L C -0.244 176.635 176.870 0.015 0.000 1.021 70 L CA -1.212 53.709 54.840 0.136 0.000 0.823 70 L CB 1.555 43.748 42.059 0.224 0.000 1.366 70 L HN 1.183 nan 8.230 nan 0.000 0.423 71 F N -0.105 119.855 119.950 0.018 0.000 2.303 71 F HA 0.891 5.418 4.527 0.000 0.000 0.368 71 F C 0.484 176.278 175.800 -0.009 0.000 1.105 71 F CA -0.144 57.853 58.000 -0.005 0.000 1.153 71 F CB -0.006 38.996 39.000 0.003 0.000 1.362 71 F HN 0.977 nan 8.300 nan 0.000 0.511 72 R N 2.533 123.023 120.500 -0.018 0.000 2.409 72 R HA 0.920 5.260 4.340 0.000 0.000 0.313 72 R C 0.352 176.642 176.300 -0.017 0.000 0.953 72 R CA 0.195 56.280 56.100 -0.025 0.000 0.849 72 R CB 0.214 30.489 30.300 -0.043 0.000 1.171 72 R HN 2.723 nan 8.270 nan 0.000 0.458 77 D N 1.590 121.902 120.400 -0.147 0.000 2.392 77 D HA 0.629 5.269 4.640 0.000 0.000 0.228 77 D C -1.016 175.315 176.300 0.050 0.000 1.074 77 D CA -0.122 53.886 54.000 0.013 0.000 0.838 77 D CB 0.786 41.620 40.800 0.058 0.000 1.067 77 D HN 0.531 nan 8.370 nan 0.000 0.511 78 Y N -0.048 120.391 120.300 0.231 0.000 2.334 78 Y HA 0.615 5.165 4.550 0.000 0.000 0.328 78 Y C 0.119 176.233 175.900 0.358 0.000 1.130 78 Y CA -0.779 57.439 58.100 0.197 0.000 1.163 78 Y CB 1.544 40.039 38.460 0.059 0.000 1.207 78 Y HN 0.762 nan 8.280 nan 0.000 0.471 79 W N 1.789 123.186 121.300 0.162 0.000 3.259 79 W HA 0.810 5.471 4.660 0.000 0.000 0.331 79 W C -1.877 174.703 176.519 0.102 0.000 1.144 79 W CA -1.368 56.043 57.345 0.110 0.000 1.227 79 W CB 0.137 29.638 29.460 0.068 0.000 1.371 79 W HN 0.594 nan 8.180 nan 0.000 0.491 80 I N 3.157 123.809 120.570 0.137 0.000 2.377 80 I HA 0.845 5.015 4.170 0.000 0.000 0.293 80 I C -0.279 175.917 176.117 0.132 0.000 0.987 80 I CA -1.634 59.685 61.300 0.032 0.000 1.185 80 I CB 1.360 39.380 38.000 0.034 0.000 1.341 80 I HN 0.743 nan 8.210 nan 0.000 0.455 81 R N 2.948 123.508 120.500 0.100 0.000 2.854 81 R HA 0.806 5.146 4.340 0.000 0.000 0.271 81 R C -0.354 176.083 176.300 0.229 0.000 0.996 81 R CA -0.435 55.797 56.100 0.220 0.000 0.961 81 R CB 2.048 32.528 30.300 0.301 0.000 1.182 81 R HN 0.873 nan 8.270 nan 0.000 0.479 82 T N -0.695 114.032 114.554 0.288 0.000 2.963 82 T HA 0.420 4.770 4.350 0.000 0.000 0.343 82 T C -0.071 174.871 174.700 0.403 0.000 1.146 82 T CA -0.630 61.650 62.100 0.300 0.000 1.016 82 T CB -0.139 68.863 68.868 0.224 0.000 1.046 82 T HN 0.250 nan 8.240 nan 0.000 0.496 90 G N 1.111 109.957 108.800 0.076 0.000 2.547 90 G HA2 0.675 4.635 3.960 0.000 0.000 0.291 90 G HA3 0.675 4.635 3.960 0.000 0.000 0.291 90 G C -0.722 174.224 174.900 0.076 0.000 1.211 90 G CA -0.496 44.661 45.100 0.093 0.000 0.950 90 G HN 0.626 nan 8.290 nan 0.000 0.504 91 E N -0.328 119.917 120.200 0.076 0.000 2.313 91 E HA 0.328 4.678 4.350 0.000 0.000 0.280 91 E C -0.917 175.717 176.600 0.058 0.000 0.898 91 E CA -0.845 55.594 56.400 0.064 0.000 0.803 91 E CB 1.070 30.789 29.700 0.032 0.000 1.286 91 E HN 0.437 nan 8.360 nan 0.000 0.401 92 F N 1.210 121.230 119.950 0.115 0.000 2.331 92 F HA 0.436 4.963 4.527 0.000 0.000 0.293 92 F C 1.528 177.386 175.800 0.095 0.000 1.277 92 F CA 0.110 58.164 58.000 0.090 0.000 1.204 92 F CB -0.202 38.847 39.000 0.081 0.000 1.374 92 F HN 0.502 nan 8.300 nan 0.000 0.520 93 T N -0.362 114.415 114.554 0.372 0.000 3.379 93 T HA 0.288 4.638 4.350 0.000 0.000 0.194 93 T C -0.213 174.570 174.700 0.138 0.000 0.806 93 T CA 0.544 62.767 62.100 0.205 0.000 2.531 93 T CB -0.239 68.756 68.868 0.211 0.000 1.786 93 T HN 0.810 nan 8.240 nan 0.000 0.360 94 L N -0.050 121.283 121.223 0.184 0.000 2.505 94 L HA 0.676 5.016 4.340 0.000 0.000 0.259 94 L C -0.400 176.559 176.870 0.149 0.000 0.952 94 L CA -0.840 54.036 54.840 0.060 0.000 0.840 94 L CB 1.790 43.719 42.059 -0.216 0.000 1.358 94 L HN 0.789 nan 8.230 nan 0.000 0.409 95 G N 0.768 109.680 108.800 0.187 0.000 2.395 95 G HA2 0.305 4.265 3.960 0.000 0.000 0.283 95 G HA3 0.305 4.265 3.960 0.000 0.000 0.283 95 G C 0.076 175.087 174.900 0.185 0.000 1.178 95 G CA 0.307 45.518 45.100 0.186 0.000 0.837 95 G HN 1.062 nan 8.290 nan 0.000 0.518 96 N N 0.941 119.725 118.700 0.140 0.000 2.648 96 N HA -0.169 4.571 4.740 0.000 0.000 0.265 96 N C 1.268 176.894 175.510 0.195 0.000 1.100 96 N CA 0.489 53.608 53.050 0.115 0.000 0.715 96 N CB -1.044 37.476 38.487 0.055 0.000 0.881 96 N HN 0.530 nan 8.380 nan 0.000 0.548 97 I N 0.323 121.006 120.570 0.188 0.000 2.439 97 I HA -0.104 4.066 4.170 0.000 0.000 0.251 97 I C 2.724 178.968 176.117 0.212 0.000 1.139 97 I CA 2.259 63.702 61.300 0.238 0.000 1.438 97 I CB -1.367 36.719 38.000 0.144 0.000 1.085 97 I HN 0.834 nan 8.210 nan 0.000 0.427 98 K N 0.887 121.356 120.400 0.116 0.000 2.211 98 K HA -0.148 4.172 4.320 0.000 0.000 0.203 98 K C 2.129 178.750 176.600 0.035 0.000 1.050 98 K CA 1.515 57.845 56.287 0.071 0.000 0.945 98 K CB -1.225 31.301 32.500 0.042 0.000 0.732 98 K HN 0.602 nan 8.250 nan 0.000 0.451 99 S N -0.431 115.253 115.700 -0.028 0.000 2.402 99 S HA -0.060 4.410 4.470 0.000 0.000 0.229 99 S C 0.864 175.345 174.600 -0.198 0.000 1.021 99 S CA 0.270 58.374 58.200 -0.159 0.000 0.974 99 S CB -0.679 62.342 63.200 -0.298 0.000 0.800 99 S HN 0.558 nan 8.310 nan 0.000 0.484 100 Y N 3.183 123.487 120.300 0.006 0.000 2.480 100 Y HA 0.316 4.866 4.550 0.000 0.000 0.341 100 Y C -1.452 174.454 175.900 0.010 0.000 1.031 100 Y CA -2.168 55.933 58.100 0.002 0.000 1.295 100 Y CB 0.103 38.557 38.460 -0.009 0.000 1.162 100 Y HN 0.146 nan 8.280 nan 0.000 0.523 101 P HA -0.169 nan 4.420 nan 0.000 0.219 101 P C 1.530 178.885 177.300 0.093 0.000 1.146 101 P CA 1.554 64.703 63.100 0.082 0.000 0.808 101 P CB 0.288 32.020 31.700 0.055 0.000 0.779 102 G N 0.444 109.313 108.800 0.117 0.000 2.705 102 G HA2 0.142 4.102 3.960 0.000 0.000 0.214 102 G HA3 0.142 4.102 3.960 0.000 0.000 0.214 102 G C 0.765 175.726 174.900 0.102 0.000 1.321 102 G CA 1.258 46.419 45.100 0.101 0.000 0.826 102 G HN 0.567 nan 8.290 nan 0.000 0.595 103 L N -2.423 118.869 121.223 0.114 0.000 0.585 103 L HA 0.061 4.401 4.340 0.000 0.000 0.356 103 L C 1.583 178.511 176.870 0.096 0.000 0.995 103 L CA 2.181 57.085 54.840 0.107 0.000 1.223 103 L CB -2.001 40.117 42.059 0.098 0.000 0.010 103 L HN 1.458 nan 8.230 nan 0.000 0.091 104 T N -3.082 111.527 114.554 0.090 0.000 3.056 104 T HA 0.484 4.834 4.350 0.000 0.000 0.243 104 T C 1.006 175.768 174.700 0.103 0.000 0.995 104 T CA 1.133 63.287 62.100 0.090 0.000 1.091 104 T CB -0.132 68.779 68.868 0.071 0.000 0.990 104 T HN 2.826 nan 8.240 nan 0.000 0.464 105 S N 0.690 116.452 115.700 0.103 0.000 2.586 105 S HA 0.625 5.095 4.470 0.000 0.000 0.274 105 S C -1.140 173.561 174.600 0.170 0.000 1.281 105 S CA -0.760 57.508 58.200 0.113 0.000 1.035 105 S CB 0.889 64.135 63.200 0.077 0.000 0.962 105 S HN 0.498 nan 8.310 nan 0.000 0.512 106 Y N 0.432 120.737 120.300 0.007 0.000 2.358 106 Y HA 0.520 5.070 4.550 0.000 0.000 0.324 106 Y C -0.991 174.898 175.900 -0.017 0.000 1.123 106 Y CA -0.647 57.443 58.100 -0.016 0.000 1.067 106 Y CB 0.818 39.227 38.460 -0.085 0.000 1.230 106 Y HN 1.016 nan 8.280 nan 0.000 0.429 107 L N 4.981 126.022 121.223 -0.303 0.000 2.401 107 L HA 0.984 5.324 4.340 0.000 0.000 0.266 107 L C -1.322 175.383 176.870 -0.276 0.000 0.991 107 L CA -0.601 54.133 54.840 -0.176 0.000 0.818 107 L CB 1.465 43.471 42.059 -0.088 0.000 1.321 107 L HN 0.868 nan 8.230 nan 0.000 0.413 108 V N -0.905 118.891 119.914 -0.196 0.000 2.876 108 V HA 1.089 5.209 4.120 0.000 0.000 0.312 108 V C -0.275 175.678 176.094 -0.234 0.000 1.085 108 V CA -0.384 61.741 62.300 -0.292 0.000 0.945 108 V CB 0.747 32.469 31.823 -0.169 0.000 1.017 108 V HN 2.458 nan 8.190 nan 0.000 0.428 109 R N 1.253 121.555 120.500 -0.330 0.000 2.668 109 R HA 0.968 5.308 4.340 0.000 0.000 0.272 109 R C -0.892 175.256 176.300 -0.254 0.000 1.019 109 R CA -0.163 55.807 56.100 -0.216 0.000 0.894 109 R CB 1.206 31.416 30.300 -0.151 0.000 1.228 109 R HN 2.505 nan 8.270 nan 0.000 0.460 110 V N 1.585 121.389 119.914 -0.183 0.000 2.370 110 V HA 0.772 4.892 4.120 0.000 0.000 0.283 110 V C 1.409 177.424 176.094 -0.132 0.000 1.023 110 V CA 0.160 62.346 62.300 -0.189 0.000 0.857 110 V CB 0.990 32.702 31.823 -0.185 0.000 0.985 110 V HN 1.573 nan 8.190 nan 0.000 0.443 111 V N 3.272 123.111 119.914 -0.125 0.000 2.256 111 V HA 0.565 4.685 4.120 0.000 0.000 0.240 111 V C 1.195 177.247 176.094 -0.070 0.000 1.036 111 V CA 2.254 64.504 62.300 -0.083 0.000 1.008 111 V CB -0.347 31.437 31.823 -0.066 0.000 0.648 111 V HN 1.958 nan 8.190 nan 0.000 0.453 112 S N -1.476 114.177 115.700 -0.080 0.000 2.584 112 S HA 0.591 5.061 4.470 0.000 0.000 0.280 112 S C -0.464 174.093 174.600 -0.072 0.000 1.162 112 S CA 0.377 58.541 58.200 -0.061 0.000 0.951 112 S CB 1.384 64.562 63.200 -0.037 0.000 1.108 112 S HN 0.696 nan 8.310 nan 0.000 0.464 113 T N 0.853 115.371 114.554 -0.061 0.000 3.031 113 T HA 0.454 4.804 4.350 0.000 0.000 0.305 113 T C 1.056 175.763 174.700 0.011 0.000 0.985 113 T CA 0.303 62.374 62.100 -0.048 0.000 1.008 113 T CB 0.275 69.070 68.868 -0.121 0.000 1.005 113 T HN 1.150 nan 8.240 nan 0.000 0.444 114 N N 1.560 120.284 118.700 0.039 0.000 2.459 114 N HA 0.042 4.782 4.740 0.000 0.000 0.181 114 N C 1.566 177.123 175.510 0.078 0.000 1.046 114 N CA 1.108 54.187 53.050 0.048 0.000 0.904 114 N CB -1.428 37.083 38.487 0.040 0.000 0.964 114 N HN 1.761 nan 8.380 nan 0.000 0.444 115 Y N -3.264 117.126 120.300 0.150 0.000 3.661 115 Y HA -0.018 4.532 4.550 0.000 0.000 0.224 115 Y C 0.471 176.425 175.900 0.090 0.000 1.342 115 Y CA 0.971 59.192 58.100 0.202 0.000 1.723 115 Y CB -2.722 35.815 38.460 0.129 0.000 1.546 115 Y HN 1.654 nan 8.280 nan 0.000 0.631 120 M N -0.769 118.770 119.600 -0.102 0.000 2.917 120 M HA -0.235 4.245 4.480 0.000 0.000 0.176 120 M C -0.034 176.179 176.300 -0.144 0.000 1.181 120 M CA 1.185 56.433 55.300 -0.087 0.000 0.723 120 M CB -1.615 30.947 32.600 -0.063 0.000 1.207 120 M HN 1.772 nan 8.290 nan 0.000 0.761 121 V N 1.205 121.026 119.914 -0.155 0.000 2.334 121 V HA 0.821 4.941 4.120 0.000 0.000 0.281 121 V C 0.124 176.024 176.094 -0.323 0.000 1.016 121 V CA -0.246 61.887 62.300 -0.279 0.000 0.832 121 V CB 0.965 32.587 31.823 -0.336 0.000 0.999 121 V HN 0.450 nan 8.190 nan 0.000 0.439 122 F N 4.139 123.897 119.950 -0.320 0.000 2.429 122 F HA 0.852 5.379 4.527 0.000 0.000 0.348 122 F C -0.540 174.983 175.800 -0.461 0.000 1.109 122 F CA -0.768 57.110 58.000 -0.203 0.000 1.232 122 F CB 0.086 39.037 39.000 -0.081 0.000 1.157 122 F HN 0.548 nan 8.300 nan 0.000 0.564 123 F N 1.116 121.072 119.950 0.011 0.000 2.577 123 F HA 0.717 5.244 4.527 0.000 0.000 0.318 123 F C 0.158 175.930 175.800 -0.047 0.000 1.065 123 F CA -0.763 57.189 58.000 -0.080 0.000 0.929 123 F CB 2.217 41.166 39.000 -0.085 0.000 1.237 123 F HN 0.829 nan 8.300 nan 0.000 0.468 124 K N 2.174 122.583 120.400 0.015 0.000 2.606 124 K HA 0.646 4.966 4.320 0.000 0.000 0.259 124 K C -1.639 174.907 176.600 -0.090 0.000 1.001 124 K CA -1.139 55.169 56.287 0.035 0.000 0.881 124 K CB 1.576 34.103 32.500 0.044 0.000 1.288 124 K HN 0.823 nan 8.250 nan 0.000 0.452 125 K N -0.774 119.627 120.400 0.002 0.000 2.477 125 K HA 0.908 5.228 4.320 0.000 0.000 0.255 125 K C -0.697 175.992 176.600 0.148 0.000 0.952 125 K CA -0.742 55.572 56.287 0.044 0.000 0.826 125 K CB 2.116 34.669 32.500 0.089 0.000 1.331 125 K HN 0.788 nan 8.250 nan 0.000 0.437 126 V N -0.072 119.923 119.914 0.135 0.000 2.326 126 V HA 0.726 4.846 4.120 0.000 0.000 0.281 126 V C -0.439 175.741 176.094 0.143 0.000 1.015 126 V CA 0.243 62.620 62.300 0.129 0.000 0.823 126 V CB 0.671 32.539 31.823 0.075 0.000 1.009 126 V HN 1.042 nan 8.190 nan 0.000 0.436 127 S N 3.139 118.956 115.700 0.196 0.000 2.582 127 S HA 0.749 5.219 4.470 0.000 0.000 0.296 127 S C -0.368 174.375 174.600 0.238 0.000 1.118 127 S CA 0.260 58.565 58.200 0.175 0.000 0.947 127 S CB 0.330 63.620 63.200 0.150 0.000 1.131 127 S HN 2.078 nan 8.310 nan 0.000 0.453 128 Q N 2.169 122.062 119.800 0.154 0.000 2.377 128 Q HA 0.652 4.992 4.340 0.000 0.000 0.249 128 Q C 0.491 176.520 176.000 0.049 0.000 1.005 128 Q CA -0.406 55.450 55.803 0.087 0.000 0.912 128 Q CB -0.496 28.283 28.738 0.068 0.000 1.223 128 Q HN 1.284 nan 8.270 nan 0.000 0.459 129 N N 0.800 119.528 118.700 0.046 0.000 2.740 129 N HA -0.208 4.532 4.740 0.000 0.000 0.248 129 N C -0.696 174.803 175.510 -0.018 0.000 1.062 129 N CA 1.668 54.729 53.050 0.018 0.000 0.704 129 N CB -1.309 37.185 38.487 0.011 0.000 0.968 129 N HN 1.014 nan 8.380 nan 0.000 0.547 130 R N -1.303 119.179 120.500 -0.031 0.000 2.563 130 R HA 0.465 4.805 4.340 0.000 0.000 0.262 130 R C -1.198 175.012 176.300 -0.149 0.000 1.128 130 R CA -1.076 54.938 56.100 -0.144 0.000 0.969 130 R CB 1.333 31.460 30.300 -0.288 0.000 1.251 130 R HN 0.221 nan 8.270 nan 0.000 0.442 131 E N 2.654 122.793 120.200 -0.102 0.000 2.171 131 E HA 0.394 4.744 4.350 0.000 0.000 0.271 131 E C -1.142 175.478 176.600 0.035 0.000 0.916 131 E CA -1.260 55.180 56.400 0.066 0.000 0.774 131 E CB 1.157 30.923 29.700 0.110 0.000 1.128 131 E HN 0.572 nan 8.360 nan 0.000 0.403 132 Y N 1.206 121.586 120.300 0.133 0.000 2.872 132 Y HA -0.177 4.373 4.550 0.000 0.000 0.080 132 Y C -1.138 174.876 175.900 0.190 0.000 2.012 132 Y CA 0.097 58.252 58.100 0.093 0.000 1.094 132 Y CB -2.085 36.403 38.460 0.045 0.000 1.753 132 Y HN 0.695 nan 8.280 nan 0.000 0.311 133 F N -0.633 119.412 119.950 0.159 0.000 2.613 133 F HA 1.047 5.574 4.527 -0.000 0.000 0.310 133 F C -0.645 175.213 175.800 0.096 0.000 1.085 133 F CA -0.583 57.473 58.000 0.093 0.000 0.945 133 F CB 1.792 40.826 39.000 0.055 0.000 1.298 133 F HN 0.380 nan 8.300 nan 0.000 0.455 134 K N 0.888 121.310 120.400 0.038 0.000 2.575 134 K HA 0.914 5.234 4.320 0.000 0.000 0.279 134 K C -2.068 174.649 176.600 0.194 0.000 0.969 134 K CA -0.264 56.001 56.287 -0.036 0.000 0.868 134 K CB 1.069 33.552 32.500 -0.028 0.000 1.457 134 K HN 2.177 nan 8.250 nan 0.000 0.426 135 I N 1.231 121.881 120.570 0.134 0.000 2.499 135 I HA 0.854 5.024 4.170 0.000 0.000 0.288 135 I C 0.317 176.521 176.117 0.144 0.000 1.048 135 I CA -0.216 61.181 61.300 0.162 0.000 1.062 135 I CB 1.164 39.223 38.000 0.098 0.000 1.238 135 I HN 1.179 nan 8.210 nan 0.000 0.426 136 T N 1.984 116.653 114.554 0.191 0.000 2.895 136 T HA 0.872 5.222 4.350 0.000 0.000 0.283 136 T C -0.133 174.599 174.700 0.054 0.000 1.014 136 T CA 0.083 62.267 62.100 0.140 0.000 1.037 136 T CB 1.096 70.086 68.868 0.203 0.000 1.006 136 T HN 2.218 nan 8.240 nan 0.000 0.468 137 L N 1.667 122.909 121.223 0.032 0.000 2.259 137 L HA 0.796 5.136 4.340 0.000 0.000 0.288 137 L C 0.704 177.574 176.870 0.000 0.000 1.051 137 L CA -1.317 53.527 54.840 0.007 0.000 0.824 137 L CB -1.640 40.431 42.059 0.020 0.000 1.206 137 L HN 1.253 nan 8.230 nan 0.000 0.429 138 Y N 1.530 121.811 120.300 -0.032 0.000 2.230 138 Y HA 0.686 5.236 4.550 0.000 0.000 0.354 138 Y C 1.227 177.230 175.900 0.171 0.000 1.343 138 Y CA -0.306 57.807 58.100 0.023 0.000 1.693 138 Y CB 0.170 38.496 38.460 -0.223 0.000 1.553 138 Y HN 1.210 nan 8.280 nan 0.000 0.599 139 G N -0.206 108.816 108.800 0.369 0.000 2.913 139 G HA2 0.159 4.119 3.960 0.000 0.000 0.145 139 G HA3 0.159 4.119 3.960 0.000 0.000 0.145 139 G C 1.225 176.260 174.900 0.224 0.000 1.801 139 G CA 0.324 45.567 45.100 0.239 0.000 1.033 139 G HN 0.629 nan 8.290 nan 0.000 0.495 140 R N 0.389 120.946 120.500 0.094 0.000 2.073 140 R HA 0.043 4.383 4.340 0.000 0.000 0.229 140 R C 1.812 178.088 176.300 -0.040 0.000 1.120 140 R CA 1.260 57.315 56.100 -0.075 0.000 0.967 140 R CB -1.655 28.516 30.300 -0.214 0.000 0.862 140 R HN 0.607 nan 8.270 nan 0.000 0.436 141 T N 0.741 115.286 114.554 -0.015 0.000 2.788 141 T HA 0.149 4.499 4.350 0.000 0.000 0.287 141 T C 1.120 175.825 174.700 0.008 0.000 1.007 141 T CA -0.157 61.935 62.100 -0.012 0.000 1.005 141 T CB 0.714 69.576 68.868 -0.010 0.000 1.012 141 T HN -0.042 nan 8.240 nan 0.000 0.530 142 K N 0.812 121.215 120.400 0.004 0.000 2.217 142 K HA 0.185 4.505 4.320 0.000 0.000 0.202 142 K C 1.454 178.064 176.600 0.016 0.000 1.051 142 K CA 1.015 57.309 56.287 0.012 0.000 0.952 142 K CB -0.130 32.375 32.500 0.009 0.000 0.736 142 K HN 0.859 nan 8.250 nan 0.000 0.453 143 E N 0.912 121.119 120.200 0.013 0.000 2.351 143 E HA 0.600 4.950 4.350 0.000 0.000 0.255 143 E C -0.202 176.409 176.600 0.019 0.000 1.188 143 E CA 0.192 56.600 56.400 0.014 0.000 0.940 143 E CB 0.249 29.955 29.700 0.010 0.000 1.094 143 E HN 0.224 nan 8.360 nan 0.000 0.474 144 L N -1.504 119.730 121.223 0.018 0.000 2.653 144 L HA 0.937 5.277 4.340 0.000 0.000 0.257 144 L C 0.712 177.592 176.870 0.017 0.000 0.969 144 L CA -0.279 54.574 54.840 0.021 0.000 0.869 144 L CB 0.901 42.974 42.059 0.024 0.000 1.439 144 L HN 1.496 nan 8.230 nan 0.000 0.414 157 K N 0.942 121.371 120.400 0.049 0.000 2.656 157 K HA 0.747 5.067 4.320 0.000 0.000 0.241 157 K C 0.174 176.792 176.600 0.030 0.000 0.967 157 K CA 0.020 56.335 56.287 0.047 0.000 0.946 157 K CB 1.767 34.295 32.500 0.047 0.000 1.164 157 K HN 0.715 nan 8.250 nan 0.000 0.459 158 S N 1.377 117.091 115.700 0.024 0.000 4.151 158 S HA -0.317 4.153 4.470 0.000 0.000 0.603 158 S C 1.189 175.807 174.600 0.031 0.000 1.878 158 S CA 1.472 59.689 58.200 0.027 0.000 4.246 158 S CB -1.254 61.967 63.200 0.036 0.000 0.211 158 S HN 0.427 nan 8.310 nan 0.000 0.469 159 L N 1.488 122.747 121.223 0.059 0.000 1.925 159 L HA 0.412 4.752 4.340 0.000 0.000 0.215 159 L C 1.972 178.863 176.870 0.036 0.000 1.082 159 L CA 2.198 57.070 54.840 0.054 0.000 0.764 159 L CB -1.919 40.231 42.059 0.153 0.000 0.887 159 L HN 1.253 nan 8.230 nan 0.000 0.432 160 G N -5.090 103.761 108.800 0.085 0.000 2.866 160 G HA2 0.653 4.613 3.960 0.000 0.000 0.289 160 G HA3 0.653 4.613 3.960 0.000 0.000 0.289 160 G C -0.538 174.491 174.900 0.216 0.000 1.396 160 G CA 0.166 45.370 45.100 0.173 0.000 0.848 160 G HN 1.655 nan 8.290 nan 0.000 0.515 161 L N -1.378 119.977 121.223 0.220 0.000 2.827 161 L HA -0.007 4.333 4.340 0.000 0.000 0.716 161 L C -1.332 175.585 176.870 0.078 0.000 1.244 161 L CA 0.683 55.608 54.840 0.141 0.000 1.332 161 L CB -2.429 39.747 42.059 0.195 0.000 2.036 161 L HN 0.662 nan 8.230 nan 0.000 0.930 162 P HA 0.324 nan 4.420 nan 0.000 0.224 162 P C 0.654 177.969 177.300 0.025 0.000 1.157 162 P CA 2.022 65.144 63.100 0.036 0.000 0.799 162 P CB 0.370 32.089 31.700 0.031 0.000 0.809 163 E N -2.102 118.108 120.200 0.017 0.000 2.271 163 E HA -0.058 4.292 4.350 0.000 0.000 0.215 163 E C -0.118 176.487 176.600 0.008 0.000 1.256 163 E CA 0.866 57.272 56.400 0.010 0.000 0.678 163 E CB -2.957 26.752 29.700 0.015 0.000 1.187 163 E HN 0.849 nan 8.360 nan 0.000 0.392 169 P HA 0.456 nan 4.420 nan 0.000 0.264 169 P C 0.364 177.695 177.300 0.051 0.000 1.183 169 P CA 0.600 63.739 63.100 0.065 0.000 0.763 169 P CB 1.250 33.016 31.700 0.111 0.000 0.807 170 V N 4.836 124.775 119.914 0.042 0.000 2.555 170 V HA 0.267 4.387 4.120 0.000 0.000 0.286 170 V C -1.894 174.221 176.094 0.036 0.000 1.044 170 V CA -1.892 60.428 62.300 0.033 0.000 1.026 170 V CB -0.562 31.275 31.823 0.024 0.000 0.981 170 V HN 0.413 nan 8.190 nan 0.000 0.480 171 P HA 0.460 nan 4.420 nan 0.000 0.266 171 P C -0.727 176.587 177.300 0.024 0.000 1.195 171 P CA 0.512 63.628 63.100 0.027 0.000 0.768 171 P CB 0.495 32.206 31.700 0.019 0.000 0.838 172 I N -0.078 120.507 120.570 0.025 0.000 2.802 172 I HA 0.336 4.506 4.170 0.000 0.000 0.298 172 I C 0.154 176.281 176.117 0.016 0.000 1.176 172 I CA -0.711 60.601 61.300 0.021 0.000 1.025 172 I CB 2.504 40.520 38.000 0.026 0.000 1.243 172 I HN 0.225 nan 8.210 nan 0.000 0.424 173 D N 4.156 124.563 120.400 0.012 0.000 2.622 173 D HA 0.607 5.247 4.640 0.000 0.000 0.262 173 D C -0.117 176.189 176.300 0.010 0.000 1.189 173 D CA 0.116 54.121 54.000 0.010 0.000 0.985 173 D CB 1.018 41.822 40.800 0.007 0.000 0.994 173 D HN 0.693 nan 8.370 nan 0.000 0.513 174 Q N -1.129 118.678 119.800 0.011 0.000 2.364 174 Q HA 0.610 4.950 4.340 0.000 0.000 0.251 174 Q C 1.020 177.022 176.000 0.004 0.000 0.927 174 Q CA -0.101 55.708 55.803 0.009 0.000 0.924 174 Q CB 0.415 29.158 28.738 0.009 0.000 1.419 174 Q HN 1.259 nan 8.270 nan 0.000 0.427 175 c N 0.331 118.933 118.600 0.004 0.000 5.885 175 c HA -0.364 4.206 4.570 0.000 0.000 0.328 175 c C 2.240 176.330 174.090 -0.001 0.000 2.432 175 c CA 1.797 58.120 56.329 -0.010 0.000 2.196 175 c CB -2.155 40.310 42.510 -0.075 0.000 3.235 175 c HN 1.625 nan 8.230 nan 0.000 0.261 176 I N 0.878 121.447 120.570 -0.001 0.000 2.439 176 I HA 0.073 4.243 4.170 0.000 0.000 0.251 176 I C 0.671 176.789 176.117 0.002 0.000 1.139 176 I CA 1.546 62.847 61.300 0.002 0.000 1.438 176 I CB -0.611 37.395 38.000 0.010 0.000 1.085 176 I HN 0.502 nan 8.210 nan 0.000 0.427 177 D N 1.160 121.562 120.400 0.005 0.000 2.357 177 D HA 0.509 5.149 4.640 0.000 0.000 0.242 177 D C 0.424 176.724 176.300 0.001 0.000 1.153 177 D CA 0.868 54.868 54.000 -0.000 0.000 0.918 177 D CB 1.054 41.855 40.800 0.002 0.000 1.181 177 D HN 0.838 nan 8.370 nan 0.000 0.435 178 G N 0.000 108.795 108.800 -0.008 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 45.094 45.100 -0.010 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925