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 1gmi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVVFNGLLKI KICEAVSLKP TAWSLRDXVG PRPQTFLLDP YIALNVDDSR DATA SEQUENCE IGQTATKQKT NSPAWHDEFV TDVCNGRKIE LAVFHDAPIG YDDFVANCTI DATA SEQUENCE QFEELLQNGS RHFEDWIDLE PEGKVYVIID LSGSSG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 V N 1.127 121.061 119.914 0.033 0.000 3.541 2 V HA 0.157 4.273 4.120 -0.007 0.000 0.501 2 V C -0.135 176.000 176.094 0.068 0.000 0.682 2 V CA 0.410 62.739 62.300 0.048 0.000 2.045 2 V CB -2.479 29.377 31.823 0.055 0.000 2.474 2 V HN 2.572 nan 8.190 nan 0.000 0.507 3 V N 2.747 122.692 119.914 0.050 0.000 3.141 3 V HA 0.991 5.107 4.120 -0.007 0.000 0.312 3 V C -0.714 175.392 176.094 0.020 0.000 1.157 3 V CA -0.984 61.335 62.300 0.032 0.000 1.041 3 V CB 2.316 34.127 31.823 -0.020 0.000 1.071 3 V HN 1.156 nan 8.190 nan 0.000 0.441 4 F N 2.106 121.864 119.950 -0.320 0.000 2.469 4 F HA 0.714 5.234 4.527 -0.011 0.000 0.332 4 F C -0.373 175.221 175.800 -0.344 0.000 1.103 4 F CA -0.873 56.891 58.000 -0.392 0.000 0.979 4 F CB 1.869 40.407 39.000 -0.770 0.000 1.137 4 F HN 0.633 nan 8.300 nan 0.000 0.463 5 N N 4.206 122.242 118.700 -1.106 0.000 2.531 5 N HA 0.624 5.359 4.740 -0.007 0.000 0.268 5 N C -0.326 174.481 175.510 -1.172 0.000 1.023 5 N CA -0.203 52.320 53.050 -0.878 0.000 0.896 5 N CB 1.641 39.870 38.487 -0.430 0.000 1.233 5 N HN 1.027 nan 8.380 nan 0.000 0.512 6 G N 0.421 108.566 108.800 -1.091 0.000 2.367 6 G HA2 0.122 4.078 3.960 -0.007 0.000 0.272 6 G HA3 0.122 4.078 3.960 -0.007 0.000 0.272 6 G C -2.085 172.743 174.900 -0.119 0.000 1.271 6 G CA -0.696 44.048 45.100 -0.592 0.000 0.893 6 G HN 0.278 nan 8.290 nan 0.000 0.485 7 L N 0.548 121.876 121.223 0.174 0.000 2.292 7 L HA 0.796 5.132 4.340 -0.007 0.000 0.284 7 L C -0.279 176.821 176.870 0.382 0.000 1.065 7 L CA -0.765 54.219 54.840 0.240 0.000 0.806 7 L CB 1.219 43.368 42.059 0.150 0.000 1.175 7 L HN 0.688 nan 8.230 nan 0.000 0.431 8 L N 5.251 126.663 121.223 0.315 0.000 2.313 8 L HA 0.538 4.874 4.340 -0.007 0.000 0.283 8 L C -0.695 176.282 176.870 0.178 0.000 1.013 8 L CA -0.184 54.805 54.840 0.247 0.000 0.816 8 L CB 1.024 43.266 42.059 0.304 0.000 1.236 8 L HN 0.631 nan 8.230 nan 0.000 0.419 9 K N 6.223 126.706 120.400 0.138 0.000 2.358 9 K HA 0.610 4.925 4.320 -0.007 0.000 0.260 9 K C -1.700 174.970 176.600 0.116 0.000 0.956 9 K CA -0.632 55.734 56.287 0.132 0.000 0.834 9 K CB 1.378 33.946 32.500 0.115 0.000 1.102 9 K HN 0.815 nan 8.250 nan 0.000 0.431 10 I N 3.515 124.175 120.570 0.150 0.000 2.534 10 I HA 0.329 4.495 4.170 -0.007 0.000 0.288 10 I C -1.636 174.599 176.117 0.197 0.000 1.077 10 I CA -0.704 60.672 61.300 0.126 0.000 1.051 10 I CB 1.500 39.545 38.000 0.074 0.000 1.234 10 I HN 0.610 nan 8.210 nan 0.000 0.425 11 K N 8.371 128.853 120.400 0.136 0.000 2.265 11 K HA 0.534 4.850 4.320 -0.007 0.000 0.267 11 K C -1.243 175.446 176.600 0.148 0.000 0.994 11 K CA -0.597 55.790 56.287 0.166 0.000 0.860 11 K CB 1.121 33.704 32.500 0.138 0.000 1.099 11 K HN 0.633 nan 8.250 nan 0.000 0.448 12 I N 6.018 126.713 120.570 0.210 0.000 2.282 12 I HA 0.056 4.222 4.170 -0.007 0.000 0.290 12 I C 0.897 177.150 176.117 0.227 0.000 1.090 12 I CA -0.821 60.582 61.300 0.173 0.000 1.231 12 I CB 0.514 38.584 38.000 0.117 0.000 1.434 12 I HN 0.808 nan 8.210 nan 0.000 0.487 13 C N 3.973 123.367 119.300 0.156 0.000 2.541 13 C HA 0.006 4.461 4.460 -0.007 0.000 0.282 13 C C 1.139 175.997 174.990 -0.220 0.000 1.263 13 C CA 0.450 59.457 59.018 -0.019 0.000 1.709 13 C CB -0.931 26.903 27.740 0.157 0.000 2.097 13 C HN 0.857 nan 8.230 nan 0.000 0.480 14 E N -0.661 119.545 120.200 0.010 0.000 2.429 14 E HA 0.629 4.975 4.350 -0.007 0.000 0.280 14 E C -1.510 175.199 176.600 0.183 0.000 1.068 14 E CA -0.685 55.692 56.400 -0.038 0.000 0.837 14 E CB 1.523 31.148 29.700 -0.125 0.000 1.357 14 E HN 0.254 nan 8.360 nan 0.000 0.455 15 A N 0.541 123.408 122.820 0.079 0.000 2.469 15 A HA 0.829 5.145 4.320 -0.007 0.000 0.299 15 A C -0.697 176.976 177.584 0.149 0.000 1.098 15 A CA -0.260 51.928 52.037 0.252 0.000 0.737 15 A CB 1.814 20.979 19.000 0.275 0.000 1.312 15 A HN 1.106 nan 8.150 nan 0.000 0.414 16 V N -2.081 117.929 119.914 0.161 0.000 3.114 16 V HA 0.799 4.915 4.120 -0.007 0.000 0.308 16 V C 0.132 176.219 176.094 -0.013 0.000 1.168 16 V CA -0.022 62.293 62.300 0.026 0.000 1.015 16 V CB 0.978 32.766 31.823 -0.058 0.000 1.050 16 V HN 1.773 nan 8.190 nan 0.000 0.433 17 S N 1.137 116.814 115.700 -0.039 0.000 3.641 17 S HA -0.151 4.315 4.470 -0.007 0.000 0.346 17 S C 0.055 174.643 174.600 -0.020 0.000 1.074 17 S CA 0.830 59.007 58.200 -0.039 0.000 1.026 17 S CB -1.900 61.264 63.200 -0.059 0.000 0.908 17 S HN 0.809 nan 8.310 nan 0.000 0.479 18 L N 0.964 122.181 121.223 -0.009 0.000 2.426 18 L HA 0.285 4.620 4.340 -0.007 0.000 0.271 18 L C 0.620 177.484 176.870 -0.010 0.000 1.169 18 L CA 0.448 55.285 54.840 -0.004 0.000 0.836 18 L CB 0.507 42.573 42.059 0.011 0.000 1.112 18 L HN 0.194 nan 8.230 nan 0.000 0.465 19 K N 4.537 124.929 120.400 -0.015 0.000 2.358 19 K HA 0.445 4.761 4.320 -0.007 0.000 0.260 19 K C -2.510 174.094 176.600 0.006 0.000 0.956 19 K CA -1.753 54.533 56.287 -0.003 0.000 0.834 19 K CB 1.719 34.214 32.500 -0.008 0.000 1.102 19 K HN 0.181 nan 8.250 nan 0.000 0.431 20 P HA -0.008 nan 4.420 nan 0.000 0.268 20 P C -0.631 176.678 177.300 0.014 0.000 1.204 20 P CA -0.132 63.008 63.100 0.067 0.000 0.768 20 P CB 0.772 32.592 31.700 0.199 0.000 0.842 21 T N -0.731 113.830 114.554 0.011 0.000 2.849 21 T HA 0.425 4.771 4.350 -0.007 0.000 0.284 21 T C 1.415 176.126 174.700 0.018 0.000 1.004 21 T CA -0.193 61.929 62.100 0.037 0.000 1.021 21 T CB 0.846 69.771 68.868 0.095 0.000 1.013 21 T HN 0.290 nan 8.240 nan 0.000 0.527 22 A N 0.532 123.383 122.820 0.051 0.000 1.940 22 A HA -0.062 4.254 4.320 -0.007 0.000 0.219 22 A C 2.033 179.638 177.584 0.034 0.000 1.176 22 A CA 1.249 53.302 52.037 0.027 0.000 0.631 22 A CB -1.311 17.729 19.000 0.066 0.000 0.814 22 A HN 0.979 nan 8.150 nan 0.000 0.446 23 W N 0.927 122.199 121.300 -0.046 0.000 2.381 23 W HA -0.117 4.539 4.660 -0.006 0.000 0.301 23 W C 1.918 178.393 176.519 -0.074 0.000 1.205 23 W CA 1.650 58.976 57.345 -0.032 0.000 1.285 23 W CB -0.270 29.205 29.460 0.025 0.000 1.133 23 W HN 0.388 nan 8.180 nan 0.000 0.521 24 S N 1.185 116.864 115.700 -0.034 0.000 2.447 24 S HA -0.121 4.344 4.470 -0.007 0.000 0.233 24 S C 1.781 175.993 174.600 -0.647 0.000 1.006 24 S CA 1.080 59.148 58.200 -0.219 0.000 0.957 24 S CB -0.350 62.779 63.200 -0.118 0.000 0.773 24 S HN 0.244 nan 8.310 nan 0.000 0.507 25 L N 1.481 122.369 121.223 -0.559 0.000 2.270 25 L HA 0.032 4.367 4.340 -0.007 0.000 0.210 25 L C 2.477 179.048 176.870 -0.498 0.000 1.104 25 L CA 0.454 54.900 54.840 -0.657 0.000 0.804 25 L CB -0.474 41.364 42.059 -0.369 0.000 0.937 25 L HN 0.336 nan 8.230 nan 0.000 0.450 26 R N 0.301 120.527 120.500 -0.457 0.000 2.198 26 R HA -0.170 4.165 4.340 -0.007 0.000 0.258 26 R C 0.006 176.103 176.300 -0.337 0.000 1.173 26 R CA 1.458 57.308 56.100 -0.418 0.000 0.991 26 R CB -0.719 29.188 30.300 -0.655 0.000 0.879 26 R HN 0.320 nan 8.270 nan 0.000 0.460 30 G N 1.835 110.631 108.800 -0.007 0.000 2.646 30 G HA2 -0.233 3.722 3.960 -0.007 0.000 0.324 30 G HA3 -0.233 3.722 3.960 -0.007 0.000 0.324 30 G C -0.348 174.556 174.900 0.007 0.000 1.195 30 G CA 1.031 46.133 45.100 0.004 0.000 0.976 30 G HN 1.441 nan 8.290 nan 0.000 0.546 31 P HA 0.433 nan 4.420 nan 0.000 0.228 31 P C -0.212 177.088 177.300 -0.000 0.000 1.764 31 P CA 0.222 63.321 63.100 -0.002 0.000 0.929 31 P CB 0.224 31.922 31.700 -0.003 0.000 1.675 32 R N 0.631 121.133 120.500 0.003 0.000 2.668 32 R HA 0.409 4.745 4.340 -0.007 0.000 0.272 32 R C -2.867 173.436 176.300 0.006 0.000 1.019 32 R CA -2.028 54.074 56.100 0.003 0.000 0.894 32 R CB 0.882 31.185 30.300 0.004 0.000 1.228 32 R HN -0.065 nan 8.270 nan 0.000 0.460 33 P HA 0.088 nan 4.420 nan 0.000 0.256 33 P C -0.685 176.621 177.300 0.010 0.000 1.189 33 P CA 0.663 63.766 63.100 0.005 0.000 0.808 33 P CB 0.347 32.048 31.700 0.002 0.000 0.793 34 Q N 1.369 121.180 119.800 0.019 0.000 2.456 34 Q HA 0.638 4.973 4.340 -0.007 0.000 0.283 34 Q C -0.442 175.583 176.000 0.041 0.000 1.084 34 Q CA -0.715 55.104 55.803 0.027 0.000 0.801 34 Q CB 1.109 29.868 28.738 0.034 0.000 1.434 34 Q HN 0.340 nan 8.270 nan 0.000 0.419 35 T N 1.721 116.296 114.554 0.035 0.000 2.771 35 T HA 0.563 4.908 4.350 -0.007 0.000 0.291 35 T C -0.682 174.060 174.700 0.070 0.000 0.954 35 T CA -0.196 61.929 62.100 0.042 0.000 1.045 35 T CB -0.012 68.859 68.868 0.005 0.000 0.917 35 T HN 0.514 nan 8.240 nan 0.000 0.484 36 F N 4.349 124.274 119.950 -0.041 0.000 2.420 36 F HA 0.507 5.029 4.527 -0.008 0.000 0.352 36 F C -0.692 175.076 175.800 -0.053 0.000 1.108 36 F CA -1.297 56.672 58.000 -0.052 0.000 1.162 36 F CB 0.293 39.248 39.000 -0.075 0.000 1.118 36 F HN 0.379 nan 8.300 nan 0.000 0.510 37 L N 7.615 128.359 121.223 -0.799 0.000 2.282 37 L HA 0.397 4.733 4.340 -0.007 0.000 0.288 37 L C -0.306 176.086 176.870 -0.797 0.000 1.033 37 L CA -0.760 53.739 54.840 -0.568 0.000 0.807 37 L CB 1.345 43.211 42.059 -0.321 0.000 1.209 37 L HN 0.582 nan 8.230 nan 0.000 0.423 38 L N 2.475 123.461 121.223 -0.396 0.000 2.475 38 L HA 0.263 4.599 4.340 -0.007 0.000 0.253 38 L C -0.227 176.702 176.870 0.100 0.000 1.198 38 L CA -0.287 54.472 54.840 -0.134 0.000 0.814 38 L CB 0.464 42.548 42.059 0.043 0.000 1.134 38 L HN 0.521 nan 8.230 nan 0.000 0.478 39 D N 1.159 121.810 120.400 0.419 0.000 2.456 39 D HA 0.265 4.901 4.640 -0.007 0.000 0.287 39 D C -2.428 174.063 176.300 0.319 0.000 1.186 39 D CA -1.038 53.116 54.000 0.257 0.000 0.916 39 D CB 0.855 41.749 40.800 0.156 0.000 1.029 39 D HN 0.191 nan 8.370 nan 0.000 0.498 40 P HA 0.300 nan 4.420 nan 0.000 0.284 40 P C -0.970 176.714 177.300 0.640 0.000 1.258 40 P CA -0.448 62.886 63.100 0.390 0.000 0.824 40 P CB 1.175 33.091 31.700 0.360 0.000 1.038 41 Y N -0.708 119.842 120.300 0.417 0.000 2.609 41 Y HA 0.703 5.248 4.550 -0.008 0.000 0.336 41 Y C -1.576 174.262 175.900 -0.103 0.000 1.129 41 Y CA -1.501 56.680 58.100 0.134 0.000 1.040 41 Y CB 0.845 39.356 38.460 0.085 0.000 1.310 41 Y HN 0.160 nan 8.280 nan 0.000 0.460 42 I N 2.666 123.054 120.570 -0.304 0.000 2.433 42 I HA 0.728 4.894 4.170 -0.007 0.000 0.292 42 I C -0.447 175.669 176.117 -0.001 0.000 1.001 42 I CA -1.216 59.938 61.300 -0.243 0.000 1.119 42 I CB 1.895 39.571 38.000 -0.540 0.000 1.289 42 I HN 0.949 nan 8.210 nan 0.000 0.438 43 A N 6.699 129.605 122.820 0.143 0.000 2.301 43 A HA 0.632 4.948 4.320 -0.007 0.000 0.312 43 A C -0.950 176.597 177.584 -0.063 0.000 1.182 43 A CA -0.418 51.684 52.037 0.107 0.000 0.826 43 A CB 0.963 20.125 19.000 0.270 0.000 1.134 43 A HN 0.583 nan 8.150 nan 0.000 0.501 44 L N 3.279 124.372 121.223 -0.216 0.000 2.272 44 L HA 0.512 4.848 4.340 -0.007 0.000 0.289 44 L C -0.987 175.798 176.870 -0.141 0.000 1.032 44 L CA -0.181 54.498 54.840 -0.267 0.000 0.810 44 L CB 0.802 42.524 42.059 -0.562 0.000 1.205 44 L HN 0.651 nan 8.230 nan 0.000 0.422 45 N N 4.123 122.777 118.700 -0.076 0.000 2.284 45 N HA 0.523 5.259 4.740 -0.007 0.000 0.300 45 N C -1.440 174.064 175.510 -0.010 0.000 1.047 45 N CA -0.412 52.622 53.050 -0.027 0.000 0.821 45 N CB 2.670 41.158 38.487 0.002 0.000 1.337 45 N HN 0.333 nan 8.380 nan 0.000 0.482 46 V N 2.383 122.317 119.914 0.032 0.000 2.378 46 V HA 0.246 4.361 4.120 -0.007 0.000 0.288 46 V C 0.026 176.177 176.094 0.094 0.000 1.016 46 V CA -0.382 61.979 62.300 0.101 0.000 0.840 46 V CB 1.058 32.985 31.823 0.172 0.000 0.994 46 V HN 0.706 nan 8.190 nan 0.000 0.431 47 D N 3.220 123.680 120.400 0.100 0.000 3.685 47 D HA -0.214 4.422 4.640 -0.007 0.000 0.152 47 D C 0.372 176.693 176.300 0.035 0.000 0.966 47 D CA 1.607 55.650 54.000 0.072 0.000 1.085 47 D CB -0.344 40.502 40.800 0.077 0.000 0.521 47 D HN 0.697 nan 8.370 nan 0.000 0.543 48 D N 0.562 120.977 120.400 0.025 0.000 2.894 48 D HA 0.353 4.989 4.640 -0.007 0.000 0.273 48 D C -0.784 175.521 176.300 0.007 0.000 1.328 48 D CA 0.171 54.177 54.000 0.010 0.000 0.845 48 D CB 0.180 40.980 40.800 0.001 0.000 1.072 48 D HN 0.007 nan 8.370 nan 0.000 0.484 49 S N 0.276 115.985 115.700 0.014 0.000 2.532 49 S HA 0.401 4.867 4.470 -0.007 0.000 0.299 49 S C -0.057 174.546 174.600 0.005 0.000 1.105 49 S CA -0.777 57.429 58.200 0.009 0.000 1.018 49 S CB 2.662 65.871 63.200 0.016 0.000 1.021 49 S HN 0.122 nan 8.310 nan 0.000 0.483 50 R N 2.523 123.020 120.500 -0.004 0.000 2.347 50 R HA 0.308 4.644 4.340 -0.007 0.000 0.304 50 R C 0.661 176.953 176.300 -0.012 0.000 1.072 50 R CA -0.092 55.999 56.100 -0.015 0.000 0.980 50 R CB -0.077 30.209 30.300 -0.023 0.000 0.986 50 R HN 0.568 nan 8.270 nan 0.000 0.448 51 I N 2.088 122.640 120.570 -0.030 0.000 2.731 51 I HA 0.326 4.491 4.170 -0.007 0.000 0.260 51 I C 1.179 177.301 176.117 0.008 0.000 1.138 51 I CA 1.270 62.564 61.300 -0.009 0.000 1.461 51 I CB -0.949 37.035 38.000 -0.027 0.000 1.128 51 I HN 0.807 nan 8.210 nan 0.000 0.438 52 G N 0.812 109.575 108.800 -0.063 0.000 2.323 52 G HA2 0.407 4.362 3.960 -0.007 0.000 0.291 52 G HA3 0.407 4.362 3.960 -0.007 0.000 0.291 52 G C -1.652 173.197 174.900 -0.085 0.000 1.278 52 G CA -0.414 44.697 45.100 0.018 0.000 0.860 52 G HN 0.241 nan 8.290 nan 0.000 0.504 53 Q N -1.173 118.671 119.800 0.073 0.000 2.435 53 Q HA 0.656 4.991 4.340 -0.007 0.000 0.282 53 Q C -0.188 175.938 176.000 0.210 0.000 1.020 53 Q CA -0.456 55.355 55.803 0.014 0.000 0.820 53 Q CB 1.693 30.373 28.738 -0.098 0.000 1.436 53 Q HN 1.047 nan 8.270 nan 0.000 0.395 54 T N -0.827 113.798 114.554 0.118 0.000 2.726 54 T HA 0.617 4.963 4.350 -0.007 0.000 0.294 54 T C 0.663 175.373 174.700 0.017 0.000 1.013 54 T CA -0.023 62.115 62.100 0.064 0.000 0.996 54 T CB 0.630 69.217 68.868 -0.468 0.000 1.016 54 T HN 0.798 nan 8.240 nan 0.000 0.529 55 A N 0.744 123.634 122.820 0.116 0.000 2.327 55 A HA 0.518 4.834 4.320 -0.007 0.000 0.255 55 A C 0.722 178.489 177.584 0.305 0.000 1.099 55 A CA -0.565 51.568 52.037 0.160 0.000 0.801 55 A CB -0.382 18.732 19.000 0.191 0.000 1.062 55 A HN 0.895 nan 8.150 nan 0.000 0.496 56 T N 2.559 117.267 114.554 0.256 0.000 2.799 56 T HA 0.406 4.752 4.350 -0.007 0.000 0.286 56 T C -0.191 174.696 174.700 0.311 0.000 0.973 56 T CA -0.465 61.852 62.100 0.361 0.000 1.035 56 T CB 0.581 69.599 68.868 0.250 0.000 0.932 56 T HN 0.482 nan 8.240 nan 0.000 0.469 57 K N 3.229 123.832 120.400 0.338 0.000 2.130 57 K HA 0.351 4.666 4.320 -0.007 0.000 0.268 57 K C 0.181 176.847 176.600 0.111 0.000 0.983 57 K CA -0.758 55.616 56.287 0.145 0.000 0.893 57 K CB 1.039 33.526 32.500 -0.021 0.000 1.066 57 K HN 0.501 nan 8.250 nan 0.000 0.450 58 Q N 1.641 121.477 119.800 0.059 0.000 2.256 58 Q HA 0.161 4.496 4.340 -0.007 0.000 0.254 58 Q C -0.506 175.494 176.000 -0.001 0.000 0.916 58 Q CA -0.249 55.579 55.803 0.042 0.000 0.932 58 Q CB 1.014 29.771 28.738 0.033 0.000 1.207 58 Q HN 0.425 nan 8.270 nan 0.000 0.426 59 K N 0.827 121.217 120.400 -0.018 0.000 4.007 59 K HA -0.198 4.118 4.320 -0.007 0.000 0.279 59 K C -0.390 176.156 176.600 -0.089 0.000 0.919 59 K CA 0.761 56.999 56.287 -0.082 0.000 0.800 59 K CB -1.132 31.320 32.500 -0.080 0.000 1.572 59 K HN 0.701 nan 8.250 nan 0.000 0.443 60 T N -0.442 114.060 114.554 -0.086 0.000 3.097 60 T HA 0.329 4.675 4.350 -0.007 0.000 0.332 60 T C -0.517 174.131 174.700 -0.086 0.000 1.269 60 T CA -0.920 61.124 62.100 -0.093 0.000 1.076 60 T CB 1.031 69.837 68.868 -0.103 0.000 1.209 60 T HN 0.223 nan 8.240 nan 0.000 0.474 61 N N 1.958 120.608 118.700 -0.083 0.000 2.230 61 N HA 0.246 4.982 4.740 -0.007 0.000 0.202 61 N C -0.236 175.234 175.510 -0.066 0.000 1.119 61 N CA -0.069 52.946 53.050 -0.059 0.000 0.851 61 N CB 1.013 39.472 38.487 -0.047 0.000 0.990 61 N HN 0.386 nan 8.380 nan 0.000 0.497 62 S N 1.522 117.161 115.700 -0.102 0.000 2.399 62 S HA 0.224 4.690 4.470 -0.007 0.000 0.198 62 S C -2.630 171.842 174.600 -0.214 0.000 1.294 62 S CA -0.797 57.335 58.200 -0.112 0.000 1.237 62 S CB 1.420 64.577 63.200 -0.072 0.000 1.286 62 S HN 0.125 nan 8.310 nan 0.000 0.404 63 P HA 0.358 nan 4.420 nan 0.000 0.271 63 P C -0.983 175.822 177.300 -0.826 0.000 1.218 63 P CA -0.214 62.476 63.100 -0.683 0.000 0.780 63 P CB 0.873 31.958 31.700 -1.025 0.000 0.901 64 A N 3.470 125.901 122.820 -0.648 0.000 2.323 64 A HA 0.425 4.740 4.320 -0.007 0.000 0.305 64 A C 0.533 177.886 177.584 -0.385 0.000 1.275 64 A CA -0.747 51.011 52.037 -0.465 0.000 0.804 64 A CB 0.174 19.081 19.000 -0.155 0.000 1.152 64 A HN 0.594 nan 8.150 nan 0.000 0.487 65 W N 0.540 121.745 121.300 -0.158 0.000 2.644 65 W HA 0.075 4.732 4.660 -0.005 0.000 0.279 65 W C 0.436 176.966 176.519 0.018 0.000 1.164 65 W CA 0.661 57.990 57.345 -0.027 0.000 1.457 65 W CB -0.375 29.109 29.460 0.039 0.000 1.087 65 W HN 0.897 nan 8.180 nan 0.000 0.573 66 H N 1.093 120.360 119.070 0.329 0.000 2.692 66 H HA -0.129 4.422 4.556 -0.007 0.000 0.316 66 H C -0.906 174.510 175.328 0.147 0.000 1.176 66 H CA 1.144 57.306 56.048 0.189 0.000 1.142 66 H CB -2.035 27.793 29.762 0.109 0.000 1.475 66 H HN 0.062 nan 8.280 nan 0.000 0.423 67 D N 1.147 121.688 120.400 0.234 0.000 2.193 67 D HA 0.291 4.927 4.640 -0.007 0.000 0.244 67 D C 0.649 176.942 176.300 -0.011 0.000 1.064 67 D CA -0.265 53.768 54.000 0.055 0.000 0.845 67 D CB 1.732 42.555 40.800 0.038 0.000 1.148 67 D HN 0.446 nan 8.370 nan 0.000 0.464 68 E N 1.759 121.833 120.200 -0.211 0.000 2.191 68 E HA 0.473 4.819 4.350 -0.007 0.000 0.274 68 E C -1.333 175.005 176.600 -0.437 0.000 0.948 68 E CA -0.579 55.742 56.400 -0.131 0.000 0.802 68 E CB 0.919 30.599 29.700 -0.034 0.000 1.137 68 E HN 0.143 nan 8.360 nan 0.000 0.397 69 F N 2.171 122.141 119.950 0.033 0.000 2.565 69 F HA 0.480 5.004 4.527 -0.006 0.000 0.313 69 F C -0.674 175.152 175.800 0.044 0.000 1.091 69 F CA -0.882 57.136 58.000 0.031 0.000 0.915 69 F CB 1.999 41.012 39.000 0.021 0.000 1.208 69 F HN 0.140 nan 8.300 nan 0.000 0.453 70 V N 1.624 121.659 119.914 0.201 0.000 2.531 70 V HA 0.760 4.876 4.120 -0.007 0.000 0.301 70 V C -0.546 175.638 176.094 0.150 0.000 1.034 70 V CA -0.445 61.947 62.300 0.153 0.000 0.865 70 V CB 2.093 33.974 31.823 0.098 0.000 0.995 70 V HN 0.858 nan 8.190 nan 0.000 0.424 71 T N 2.289 116.933 114.554 0.150 0.000 2.923 71 T HA 0.318 4.664 4.350 -0.007 0.000 0.311 71 T C -1.563 173.209 174.700 0.121 0.000 1.183 71 T CA -0.534 61.642 62.100 0.127 0.000 1.020 71 T CB 1.820 70.767 68.868 0.132 0.000 1.165 71 T HN 0.690 nan 8.240 nan 0.000 0.482 72 D N 2.471 122.918 120.400 0.078 0.000 2.312 72 D HA 0.405 5.041 4.640 -0.007 0.000 0.252 72 D C -0.427 175.892 176.300 0.031 0.000 1.150 72 D CA 0.112 54.138 54.000 0.044 0.000 0.870 72 D CB 1.408 42.214 40.800 0.010 0.000 1.153 72 D HN 0.277 nan 8.370 nan 0.000 0.457 73 V N 3.726 123.639 119.914 -0.002 0.000 2.417 73 V HA 0.276 4.391 4.120 -0.007 0.000 0.291 73 V C 0.057 176.041 176.094 -0.183 0.000 1.024 73 V CA -0.720 61.551 62.300 -0.048 0.000 0.861 73 V CB 1.664 33.499 31.823 0.021 0.000 0.985 73 V HN 0.665 nan 8.190 nan 0.000 0.436 74 C N 4.032 123.253 119.300 -0.131 0.000 2.301 74 C HA 0.422 4.877 4.460 -0.007 0.000 0.323 74 C C 0.877 175.791 174.990 -0.128 0.000 1.265 74 C CA -0.938 57.993 59.018 -0.144 0.000 1.503 74 C CB -0.353 27.333 27.740 -0.090 0.000 2.195 74 C HN 1.089 nan 8.230 nan 0.000 0.477 75 N N 1.478 120.083 118.700 -0.159 0.000 2.714 75 N HA -0.159 4.576 4.740 -0.007 0.000 0.253 75 N C 0.369 175.825 175.510 -0.091 0.000 1.024 75 N CA 0.459 53.442 53.050 -0.112 0.000 0.726 75 N CB -0.270 38.178 38.487 -0.066 0.000 0.908 75 N HN 1.013 nan 8.380 nan 0.000 0.542 76 G N -0.363 108.330 108.800 -0.179 0.000 2.403 76 G HA2 0.301 4.256 3.960 -0.007 0.000 0.259 76 G HA3 0.301 4.256 3.960 -0.007 0.000 0.259 76 G C 0.746 175.674 174.900 0.047 0.000 1.244 76 G CA -0.249 44.766 45.100 -0.143 0.000 0.849 76 G HN 0.178 nan 8.290 nan 0.000 0.532 77 R N 0.193 120.859 120.500 0.278 0.000 2.121 77 R HA 0.232 4.568 4.340 -0.007 0.000 0.206 77 R C 0.900 177.443 176.300 0.405 0.000 1.094 77 R CA 0.822 57.099 56.100 0.295 0.000 1.055 77 R CB 0.211 30.595 30.300 0.138 0.000 0.964 77 R HN 0.597 nan 8.270 nan 0.000 0.473 78 K N -0.187 120.394 120.400 0.301 0.000 2.555 78 K HA 0.291 4.606 4.320 -0.007 0.000 0.279 78 K C -1.282 175.236 176.600 -0.137 0.000 0.986 78 K CA -0.521 55.745 56.287 -0.035 0.000 0.880 78 K CB 0.927 33.398 32.500 -0.047 0.000 1.474 78 K HN -0.004 nan 8.250 nan 0.000 0.433 79 I N 0.889 121.249 120.570 -0.350 0.000 2.441 79 I HA 0.350 4.515 4.170 -0.007 0.000 0.295 79 I C -0.226 175.793 176.117 -0.165 0.000 0.994 79 I CA -0.692 60.450 61.300 -0.264 0.000 1.144 79 I CB 1.950 39.712 38.000 -0.396 0.000 1.314 79 I HN 0.659 nan 8.210 nan 0.000 0.445 80 E N 7.127 127.269 120.200 -0.097 0.000 2.222 80 E HA 0.568 4.913 4.350 -0.007 0.000 0.267 80 E C -1.796 174.772 176.600 -0.054 0.000 0.884 80 E CA -0.673 55.691 56.400 -0.060 0.000 0.764 80 E CB 1.886 31.574 29.700 -0.020 0.000 1.169 80 E HN 0.530 nan 8.360 nan 0.000 0.413 81 L N 3.138 124.336 121.223 -0.043 0.000 2.325 81 L HA 0.689 5.025 4.340 -0.007 0.000 0.281 81 L C -0.560 176.308 176.870 -0.005 0.000 1.004 81 L CA -0.833 53.978 54.840 -0.049 0.000 0.823 81 L CB 1.732 43.753 42.059 -0.063 0.000 1.236 81 L HN 0.570 nan 8.230 nan 0.000 0.415 82 A N 3.849 126.687 122.820 0.030 0.000 2.319 82 A HA 0.716 5.032 4.320 -0.007 0.000 0.310 82 A C -0.558 176.953 177.584 -0.121 0.000 1.152 82 A CA -0.491 51.559 52.037 0.022 0.000 0.783 82 A CB 1.450 20.588 19.000 0.230 0.000 1.184 82 A HN 0.389 nan 8.150 nan 0.000 0.474 83 V N 2.872 122.576 119.914 -0.350 0.000 2.498 83 V HA 0.480 4.596 4.120 -0.007 0.000 0.279 83 V C -0.547 175.154 176.094 -0.655 0.000 1.048 83 V CA 0.286 62.381 62.300 -0.341 0.000 0.967 83 V CB 0.353 32.048 31.823 -0.215 0.000 0.988 83 V HN 0.711 nan 8.190 nan 0.000 0.473 84 F N 1.998 121.652 119.950 -0.492 0.000 2.593 84 F HA 0.497 5.019 4.527 -0.009 0.000 0.320 84 F C -0.052 175.566 175.800 -0.304 0.000 1.060 84 F CA -0.872 56.848 58.000 -0.466 0.000 0.940 84 F CB 1.667 40.224 39.000 -0.738 0.000 1.268 84 F HN 0.549 nan 8.300 nan 0.000 0.475 85 H N 1.252 120.367 119.070 0.075 0.000 2.519 85 H HA 0.212 4.764 4.556 -0.008 0.000 0.316 85 H C -0.823 174.655 175.328 0.249 0.000 1.065 85 H CA -0.732 55.410 56.048 0.156 0.000 1.264 85 H CB 0.749 30.633 29.762 0.203 0.000 1.413 85 H HN 0.387 nan 8.280 nan 0.000 0.465 86 D N 4.213 124.549 120.400 -0.106 0.000 2.367 86 D HA 0.170 4.806 4.640 -0.007 0.000 0.255 86 D C -0.403 175.767 176.300 -0.217 0.000 1.300 86 D CA 0.045 54.065 54.000 0.033 0.000 0.959 86 D CB -0.214 40.695 40.800 0.182 0.000 1.064 86 D HN 0.697 nan 8.370 nan 0.000 0.509 87 A N 4.939 127.731 122.820 -0.048 0.000 2.388 87 A HA 0.381 4.697 4.320 -0.007 0.000 0.257 87 A C -1.319 176.295 177.584 0.050 0.000 1.095 87 A CA -0.981 51.066 52.037 0.018 0.000 0.791 87 A CB 0.591 19.687 19.000 0.161 0.000 1.029 87 A HN 0.405 nan 8.150 nan 0.000 0.489 88 P HA 0.035 nan 4.420 nan 0.000 0.217 88 P C -0.246 177.085 177.300 0.052 0.000 1.150 88 P CA 1.114 64.246 63.100 0.053 0.000 0.832 88 P CB 0.131 31.867 31.700 0.060 0.000 0.787 89 I N -1.866 118.742 120.570 0.063 0.000 2.569 89 I HA 0.505 4.671 4.170 -0.007 0.000 0.290 89 I C 0.443 176.593 176.117 0.056 0.000 1.088 89 I CA -0.623 60.705 61.300 0.047 0.000 1.047 89 I CB 1.985 40.007 38.000 0.036 0.000 1.237 89 I HN 0.086 nan 8.210 nan 0.000 0.421 90 G N 4.207 113.017 108.800 0.015 0.000 2.660 90 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.215 90 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.215 90 G C -0.736 174.216 174.900 0.087 0.000 1.345 90 G CA -0.733 44.342 45.100 -0.042 0.000 0.877 90 G HN 0.559 nan 8.290 nan 0.000 0.549 91 Y N 1.113 121.475 120.300 0.104 0.000 2.497 91 Y HA 0.216 4.763 4.550 -0.006 0.000 0.334 91 Y C 1.244 177.244 175.900 0.166 0.000 1.199 91 Y CA -0.410 57.754 58.100 0.106 0.000 1.425 91 Y CB 0.460 38.975 38.460 0.092 0.000 1.291 91 Y HN 0.423 nan 8.280 nan 0.000 0.562 92 D N 2.200 122.804 120.400 0.340 0.000 2.357 92 D HA 0.017 4.653 4.640 -0.007 0.000 0.242 92 D C -0.696 175.888 176.300 0.474 0.000 1.153 92 D CA 0.031 54.237 54.000 0.344 0.000 0.918 92 D CB 0.610 41.587 40.800 0.295 0.000 1.181 92 D HN 0.421 nan 8.370 nan 0.000 0.435 93 D N 0.676 121.372 120.400 0.494 0.000 2.249 93 D HA 0.111 4.747 4.640 -0.007 0.000 0.246 93 D C -0.016 176.507 176.300 0.371 0.000 1.114 93 D CA -0.358 53.926 54.000 0.473 0.000 0.854 93 D CB 0.628 41.729 40.800 0.501 0.000 1.132 93 D HN 0.163 nan 8.370 nan 0.000 0.461 94 F N 2.568 122.571 119.950 0.089 0.000 2.529 94 F HA 0.035 4.557 4.527 -0.007 0.000 0.365 94 F C 0.667 176.347 175.800 -0.200 0.000 1.102 94 F CA 0.029 57.821 58.000 -0.348 0.000 1.271 94 F CB 0.712 39.544 39.000 -0.279 0.000 1.120 94 F HN 0.106 nan 8.300 nan 0.000 0.579 95 V N 4.306 123.524 119.914 -1.160 0.000 2.854 95 V HA 0.549 4.665 4.120 -0.007 0.000 0.236 95 V C 0.504 176.056 176.094 -0.904 0.000 1.157 95 V CA 0.657 62.530 62.300 -0.712 0.000 1.187 95 V CB -0.122 31.465 31.823 -0.392 0.000 0.949 95 V HN 0.990 nan 8.190 nan 0.000 0.488 96 A N 0.806 122.886 122.820 -1.233 0.000 2.566 96 A HA 0.731 5.046 4.320 -0.007 0.000 0.290 96 A C -1.735 175.577 177.584 -0.453 0.000 1.071 96 A CA -0.133 51.502 52.037 -0.671 0.000 0.658 96 A CB 1.491 20.328 19.000 -0.272 0.000 1.285 96 A HN 0.466 nan 8.150 nan 0.000 0.427 97 N N -1.398 117.284 118.700 -0.030 0.000 3.020 97 N HA 0.711 5.447 4.740 -0.007 0.000 0.248 97 N C -0.860 174.680 175.510 0.050 0.000 1.480 97 N CA 0.108 53.197 53.050 0.064 0.000 0.874 97 N CB 1.249 39.892 38.487 0.259 0.000 1.433 97 N HN 2.011 nan 8.380 nan 0.000 0.530 98 C N -2.275 117.043 119.300 0.030 0.000 3.170 98 C HA 0.896 5.351 4.460 -0.007 0.000 0.319 98 C C -0.901 174.077 174.990 -0.021 0.000 1.260 98 C CA -0.451 58.572 59.018 0.009 0.000 1.374 98 C CB 1.104 28.852 27.740 0.013 0.000 1.739 98 C HN 0.744 nan 8.230 nan 0.000 0.479 99 T N 2.472 117.001 114.554 -0.042 0.000 2.861 99 T HA 0.737 5.082 4.350 -0.007 0.000 0.287 99 T C -0.975 173.653 174.700 -0.120 0.000 1.003 99 T CA -0.154 61.900 62.100 -0.077 0.000 0.977 99 T CB 1.262 70.095 68.868 -0.059 0.000 0.996 99 T HN 0.626 nan 8.240 nan 0.000 0.448 100 I N 3.181 123.638 120.570 -0.188 0.000 2.447 100 I HA 0.285 4.450 4.170 -0.007 0.000 0.287 100 I C -0.100 175.825 176.117 -0.319 0.000 1.023 100 I CA -0.741 60.398 61.300 -0.268 0.000 1.083 100 I CB 1.878 39.669 38.000 -0.348 0.000 1.245 100 I HN 0.370 nan 8.210 nan 0.000 0.434 101 Q N 4.846 124.503 119.800 -0.238 0.000 2.288 101 Q HA 0.282 4.618 4.340 -0.007 0.000 0.254 101 Q C 0.737 176.617 176.000 -0.200 0.000 0.932 101 Q CA -0.044 55.657 55.803 -0.171 0.000 0.902 101 Q CB 0.820 29.513 28.738 -0.075 0.000 1.203 101 Q HN 0.585 nan 8.270 nan 0.000 0.415 102 F N 0.800 120.703 119.950 -0.078 0.000 2.269 102 F HA -0.203 4.321 4.527 -0.005 0.000 0.301 102 F C 2.215 177.968 175.800 -0.077 0.000 1.082 102 F CA 1.237 59.182 58.000 -0.092 0.000 1.360 102 F CB 0.196 39.191 39.000 -0.008 0.000 1.041 102 F HN 0.679 nan 8.300 nan 0.000 0.512 103 E N 0.896 121.166 120.200 0.116 0.000 2.110 103 E HA -0.259 4.086 4.350 -0.007 0.000 0.193 103 E C 2.069 178.666 176.600 -0.005 0.000 0.988 103 E CA 1.607 58.041 56.400 0.057 0.000 0.804 103 E CB -0.101 29.622 29.700 0.039 0.000 0.745 103 E HN 0.658 nan 8.360 nan 0.000 0.458 104 E N 0.175 120.337 120.200 -0.065 0.000 2.216 104 E HA -0.143 4.203 4.350 -0.007 0.000 0.192 104 E C 2.182 178.692 176.600 -0.151 0.000 0.988 104 E CA 0.512 56.846 56.400 -0.110 0.000 0.834 104 E CB -0.219 29.389 29.700 -0.155 0.000 0.772 104 E HN 0.325 nan 8.360 nan 0.000 0.479 105 L N 0.610 121.727 121.223 -0.178 0.000 2.240 105 L HA -0.016 4.319 4.340 -0.007 0.000 0.211 105 L C 2.248 179.073 176.870 -0.075 0.000 1.106 105 L CA 0.586 55.309 54.840 -0.195 0.000 0.793 105 L CB -0.104 41.814 42.059 -0.235 0.000 0.927 105 L HN 0.151 nan 8.230 nan 0.000 0.446 106 L N -0.764 120.448 121.223 -0.020 0.000 2.591 106 L HA 0.030 4.366 4.340 -0.007 0.000 0.228 106 L C 0.682 177.566 176.870 0.024 0.000 1.133 106 L CA -0.263 54.591 54.840 0.023 0.000 0.880 106 L CB -0.197 41.905 42.059 0.072 0.000 1.033 106 L HN 0.222 nan 8.230 nan 0.000 0.450 107 Q N 1.292 121.095 119.800 0.005 0.000 2.286 107 Q HA -0.038 4.297 4.340 -0.007 0.000 0.290 107 Q C -0.089 175.926 176.000 0.025 0.000 1.049 107 Q CA 0.245 56.055 55.803 0.012 0.000 0.923 107 Q CB -0.063 28.675 28.738 0.000 0.000 1.183 107 Q HN 0.163 nan 8.270 nan 0.000 0.383 108 N N 1.425 120.142 118.700 0.029 0.000 1.361 108 N HA -0.207 4.529 4.740 -0.007 0.000 0.405 108 N C 1.098 176.633 175.510 0.041 0.000 1.165 108 N CA 1.730 54.800 53.050 0.034 0.000 0.746 108 N CB -0.073 38.432 38.487 0.030 0.000 0.945 108 N HN 0.874 nan 8.380 nan 0.000 0.560 109 G N 1.070 109.897 108.800 0.045 0.000 4.365 109 G HA2 -0.323 3.632 3.960 -0.007 0.000 0.214 109 G HA3 -0.323 3.632 3.960 -0.007 0.000 0.214 109 G C 0.542 175.480 174.900 0.063 0.000 1.450 109 G CA 0.900 46.033 45.100 0.054 0.000 0.937 109 G HN 2.039 nan 8.290 nan 0.000 0.625 110 S N 0.087 115.825 115.700 0.062 0.000 2.743 110 S HA -0.264 4.201 4.470 -0.007 0.000 0.629 110 S C 1.317 175.967 174.600 0.083 0.000 3.251 110 S CA 2.769 61.004 58.200 0.059 0.000 3.727 110 S CB -0.913 62.310 63.200 0.038 0.000 0.334 110 S HN 2.468 nan 8.310 nan 0.000 1.636 111 R N -0.967 119.571 120.500 0.064 0.000 3.928 111 R HA -0.226 4.110 4.340 -0.007 0.000 0.417 111 R C 0.368 176.756 176.300 0.146 0.000 0.647 111 R CA 2.475 58.628 56.100 0.088 0.000 1.610 111 R CB -2.413 27.948 30.300 0.101 0.000 2.164 111 R HN 1.283 nan 8.270 nan 0.000 0.406 112 H N -0.938 118.163 119.070 0.052 0.000 3.018 112 H HA 0.573 5.125 4.556 -0.007 0.000 0.334 112 H C -1.687 173.708 175.328 0.112 0.000 0.983 112 H CA -0.746 55.338 56.048 0.060 0.000 1.363 112 H CB 0.795 30.577 29.762 0.034 0.000 1.668 112 H HN 0.046 nan 8.280 nan 0.000 0.513 113 F N 3.728 123.368 119.950 -0.517 0.000 2.540 113 F HA 0.565 5.090 4.527 -0.003 0.000 0.317 113 F C -1.332 174.146 175.800 -0.537 0.000 1.104 113 F CA -0.505 57.258 58.000 -0.394 0.000 0.913 113 F CB 1.815 40.664 39.000 -0.252 0.000 1.170 113 F HN 0.627 nan 8.300 nan 0.000 0.450 114 E N 4.971 124.388 120.200 -1.306 0.000 2.313 114 E HA 0.321 4.667 4.350 -0.007 0.000 0.280 114 E C -2.107 173.786 176.600 -1.178 0.000 0.898 114 E CA -0.419 55.328 56.400 -1.088 0.000 0.803 114 E CB 1.327 30.721 29.700 -0.510 0.000 1.286 114 E HN 0.786 nan 8.360 nan 0.000 0.401 115 D N 2.341 121.921 120.400 -1.365 0.000 2.890 115 D HA 0.119 4.754 4.640 -0.007 0.000 0.306 115 D C -1.470 174.439 176.300 -0.651 0.000 1.280 115 D CA -0.480 53.039 54.000 -0.801 0.000 0.742 115 D CB 0.468 40.967 40.800 -0.502 0.000 1.266 115 D HN 0.268 nan 8.370 nan 0.000 0.433 116 W N 1.051 122.321 121.300 -0.049 0.000 2.315 116 W HA 0.590 5.245 4.660 -0.008 0.000 0.316 116 W C 0.329 176.890 176.519 0.069 0.000 1.211 116 W CA -0.288 57.106 57.345 0.083 0.000 1.201 116 W CB 0.650 30.205 29.460 0.157 0.000 1.184 116 W HN 0.072 nan 8.180 nan 0.000 0.544 117 I N 3.667 124.429 120.570 0.319 0.000 2.436 117 I HA 0.128 4.294 4.170 -0.007 0.000 0.289 117 I C -0.412 175.821 176.117 0.194 0.000 1.010 117 I CA -1.114 60.316 61.300 0.217 0.000 1.098 117 I CB 1.287 39.376 38.000 0.147 0.000 1.266 117 I HN 0.198 nan 8.210 nan 0.000 0.434 118 D N 6.665 127.147 120.400 0.136 0.000 2.424 118 D HA 0.324 4.960 4.640 -0.007 0.000 0.244 118 D C -0.181 176.161 176.300 0.070 0.000 1.134 118 D CA 0.266 54.322 54.000 0.093 0.000 0.881 118 D CB 1.178 42.013 40.800 0.058 0.000 1.191 118 D HN 0.251 nan 8.370 nan 0.000 0.445 119 L N 2.086 123.345 121.223 0.060 0.000 2.344 119 L HA 0.316 4.651 4.340 -0.007 0.000 0.272 119 L C 0.610 177.492 176.870 0.021 0.000 1.035 119 L CA -0.774 54.088 54.840 0.037 0.000 0.807 119 L CB 1.146 43.221 42.059 0.027 0.000 1.237 119 L HN 0.105 nan 8.230 nan 0.000 0.442 120 E N 2.044 122.259 120.200 0.024 0.000 2.171 120 E HA 0.280 4.626 4.350 -0.007 0.000 0.271 120 E C -1.938 174.683 176.600 0.034 0.000 0.916 120 E CA -1.897 54.522 56.400 0.032 0.000 0.774 120 E CB 2.025 31.753 29.700 0.046 0.000 1.128 120 E HN 0.262 nan 8.360 nan 0.000 0.403 121 P HA 0.007 nan 4.420 nan 0.000 0.220 121 P C -0.297 177.005 177.300 0.002 0.000 1.152 121 P CA 0.990 64.100 63.100 0.017 0.000 0.812 121 P CB 0.804 32.516 31.700 0.020 0.000 0.792 122 E N -1.627 118.566 120.200 -0.011 0.000 2.429 122 E HA 0.533 4.879 4.350 -0.007 0.000 0.276 122 E C -0.397 176.197 176.600 -0.011 0.000 0.953 122 E CA -0.837 55.556 56.400 -0.012 0.000 0.787 122 E CB 2.226 31.917 29.700 -0.015 0.000 1.307 122 E HN 0.070 nan 8.360 nan 0.000 0.458 123 G N 1.311 110.107 108.800 -0.008 0.000 2.655 123 G HA2 -0.082 3.873 3.960 -0.007 0.000 0.680 123 G HA3 -0.082 3.873 3.960 -0.007 0.000 0.680 123 G C -1.230 173.695 174.900 0.040 0.000 1.302 123 G CA -0.248 44.856 45.100 0.007 0.000 0.872 123 G HN 0.633 nan 8.290 nan 0.000 0.540 124 K N -2.177 118.280 120.400 0.094 0.000 2.551 124 K HA 0.798 5.114 4.320 -0.007 0.000 0.269 124 K C -1.597 175.246 176.600 0.406 0.000 0.949 124 K CA -1.022 55.390 56.287 0.209 0.000 0.849 124 K CB 2.556 35.148 32.500 0.154 0.000 1.411 124 K HN 1.571 nan 8.250 nan 0.000 0.432 125 V N 2.384 122.567 119.914 0.448 0.000 2.656 125 V HA 0.449 4.565 4.120 -0.007 0.000 0.307 125 V C -1.857 174.401 176.094 0.273 0.000 1.051 125 V CA -0.650 61.893 62.300 0.406 0.000 0.893 125 V CB 1.567 33.544 31.823 0.256 0.000 0.999 125 V HN 0.784 nan 8.190 nan 0.000 0.426 126 Y N 6.448 126.633 120.300 -0.192 0.000 2.341 126 Y HA 0.663 5.210 4.550 -0.005 0.000 0.340 126 Y C -0.126 175.605 175.900 -0.282 0.000 0.997 126 Y CA -0.043 57.678 58.100 -0.633 0.000 1.149 126 Y CB 1.527 39.175 38.460 -1.353 0.000 1.171 126 Y HN 0.666 nan 8.280 nan 0.000 0.494 127 V N 4.836 124.360 119.914 -0.650 0.000 3.040 127 V HA 0.671 4.787 4.120 -0.007 0.000 0.312 127 V C -0.982 174.803 176.094 -0.515 0.000 1.115 127 V CA -1.165 60.919 62.300 -0.359 0.000 0.998 127 V CB 2.270 34.013 31.823 -0.133 0.000 1.042 127 V HN 0.667 nan 8.190 nan 0.000 0.433 128 I N 3.407 123.830 120.570 -0.245 0.000 2.410 128 I HA 0.544 4.710 4.170 -0.007 0.000 0.286 128 I C -0.907 175.142 176.117 -0.114 0.000 1.009 128 I CA -0.321 60.836 61.300 -0.238 0.000 1.111 128 I CB 1.766 39.722 38.000 -0.072 0.000 1.262 128 I HN 0.517 nan 8.210 nan 0.000 0.443 129 I N 5.356 125.845 120.570 -0.136 0.000 2.433 129 I HA 0.406 4.572 4.170 -0.007 0.000 0.292 129 I C -0.810 175.281 176.117 -0.043 0.000 1.001 129 I CA -0.489 60.792 61.300 -0.032 0.000 1.119 129 I CB 1.939 39.958 38.000 0.032 0.000 1.289 129 I HN 0.466 nan 8.210 nan 0.000 0.438 130 D N 7.350 127.768 120.400 0.031 0.000 2.646 130 D HA 0.579 5.214 4.640 -0.007 0.000 0.245 130 D C -0.943 175.383 176.300 0.043 0.000 1.099 130 D CA -0.334 53.715 54.000 0.083 0.000 0.849 130 D CB 3.058 43.952 40.800 0.156 0.000 1.448 130 D HN 0.238 nan 8.370 nan 0.000 0.489 131 L N 0.961 122.193 121.223 0.015 0.000 2.365 131 L HA 0.458 4.794 4.340 -0.007 0.000 0.273 131 L C 0.012 176.972 176.870 0.150 0.000 1.000 131 L CA -0.680 54.134 54.840 -0.044 0.000 0.819 131 L CB 2.146 43.956 42.059 -0.415 0.000 1.284 131 L HN 0.207 nan 8.230 nan 0.000 0.418 132 S N 1.458 117.355 115.700 0.328 0.000 2.524 132 S HA 0.813 5.278 4.470 -0.007 0.000 0.227 132 S C -0.277 174.503 174.600 0.300 0.000 1.304 132 S CA 0.098 58.454 58.200 0.261 0.000 1.185 132 S CB 0.644 63.942 63.200 0.164 0.000 1.104 132 S HN 0.977 nan 8.310 nan 0.000 0.475 133 G N 2.109 111.091 108.800 0.303 0.000 2.565 133 G HA2 0.592 4.547 3.960 -0.007 0.000 0.142 133 G HA3 0.592 4.547 3.960 -0.007 0.000 0.142 133 G C -1.035 173.913 174.900 0.080 0.000 1.181 133 G CA 0.089 45.214 45.100 0.042 0.000 1.066 133 G HN 1.419 nan 8.290 nan 0.000 0.530 134 S N -0.918 114.747 115.700 -0.058 0.000 2.579 134 S HA 0.770 5.236 4.470 -0.007 0.000 0.272 134 S C -0.307 174.313 174.600 0.034 0.000 1.141 134 S CA 0.361 58.576 58.200 0.025 0.000 0.843 134 S CB 1.418 64.600 63.200 -0.030 0.000 1.122 134 S HN 1.891 nan 8.310 nan 0.000 0.468 135 S N 0.373 116.124 115.700 0.084 0.000 2.693 135 S HA 0.979 5.445 4.470 -0.007 0.000 0.276 135 S C 0.465 175.074 174.600 0.015 0.000 1.192 135 S CA -0.190 58.060 58.200 0.083 0.000 0.994 135 S CB 0.796 64.053 63.200 0.095 0.000 1.012 135 S HN 2.062 nan 8.310 nan 0.000 0.550 136 G N 0.000 108.806 108.800 0.009 0.000 5.446 136 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 136 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 136 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925