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 1dan_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.086 52.037 0.082 0.000 0.836 1 A CB 0.000 19.050 19.000 0.084 0.000 0.831 2 N N 0.265 118.998 118.700 0.055 0.000 2.407 2 N HA 0.717 5.456 4.740 -0.001 0.000 0.277 2 N C -0.332 175.210 175.510 0.054 0.000 0.995 2 N CA 0.354 53.430 53.050 0.043 0.000 0.903 2 N CB 1.866 40.376 38.487 0.038 0.000 1.218 2 N HN 1.093 nan 8.380 nan 0.000 0.487 3 A N 1.181 124.033 122.820 0.053 0.000 2.346 3 A HA 0.588 4.907 4.320 -0.001 0.000 0.313 3 A C -0.669 176.979 177.584 0.106 0.000 1.140 3 A CA -0.770 51.319 52.037 0.088 0.000 0.826 3 A CB 0.645 19.696 19.000 0.084 0.000 1.332 3 A HN 0.571 nan 8.150 nan 0.000 0.457 4 F N 2.059 122.014 119.950 0.008 0.000 2.593 4 F HA 0.381 4.907 4.527 -0.001 0.000 0.393 4 F C 0.390 176.192 175.800 0.003 0.000 1.037 4 F CA 0.827 58.831 58.000 0.006 0.000 1.195 4 F CB -0.717 38.286 39.000 0.005 0.000 1.034 4 F HN 0.651 nan 8.300 nan 0.000 0.552 9 R N 1.042 121.499 120.500 -0.072 0.000 2.531 9 R HA 0.549 4.888 4.340 -0.001 0.000 0.273 9 R C -2.023 174.237 176.300 -0.067 0.000 1.070 9 R CA -1.461 54.601 56.100 -0.063 0.000 1.112 9 R CB -0.112 30.154 30.300 -0.057 0.000 1.049 9 R HN -0.107 nan 8.270 nan 0.000 0.508 10 P HA 0.076 nan 4.420 nan 0.000 0.272 10 P C -0.184 177.060 177.300 -0.092 0.000 1.223 10 P CA -0.295 62.758 63.100 -0.079 0.000 0.784 10 P CB 0.565 32.219 31.700 -0.077 0.000 0.923 11 G N 0.513 109.245 108.800 -0.113 0.000 2.554 11 G HA2 0.386 4.345 3.960 -0.001 0.000 0.238 11 G HA3 0.386 4.345 3.960 -0.001 0.000 0.238 11 G C -0.539 174.267 174.900 -0.157 0.000 1.259 11 G CA -0.076 44.942 45.100 -0.137 0.000 0.843 11 G HN 0.494 nan 8.290 nan 0.000 0.582 12 S N 1.031 116.638 115.700 -0.156 0.000 2.720 12 S HA 0.375 4.844 4.470 -0.001 0.000 0.278 12 S C -0.229 174.270 174.600 -0.167 0.000 1.172 12 S CA -0.771 57.336 58.200 -0.156 0.000 1.019 12 S CB 0.910 64.050 63.200 -0.100 0.000 1.049 12 S HN 0.673 nan 8.310 nan 0.000 0.483 22 c N -0.174 118.688 118.600 0.437 0.000 2.435 22 c HA 0.953 5.522 4.570 -0.001 0.000 0.333 22 c C 1.071 175.439 174.090 0.463 0.000 1.202 22 c CA -0.547 55.979 56.329 0.329 0.000 1.830 22 c CB 1.255 43.880 42.510 0.192 0.000 2.326 22 c HN 0.871 nan 8.230 nan 0.000 0.507 23 S N 2.414 118.286 115.700 0.285 0.000 2.645 23 S HA 0.539 5.008 4.470 -0.001 0.000 0.266 23 S C -0.189 174.412 174.600 0.002 0.000 1.258 23 S CA -0.349 58.010 58.200 0.265 0.000 0.990 23 S CB 0.393 63.687 63.200 0.156 0.000 0.967 23 S HN 1.046 nan 8.310 nan 0.000 0.556 31 F N 2.512 122.323 119.950 -0.233 0.000 2.456 31 F HA 0.088 4.615 4.527 -0.001 0.000 0.298 31 F C 1.800 177.523 175.800 -0.128 0.000 1.104 31 F CA 0.989 58.879 58.000 -0.183 0.000 1.435 31 F CB 0.018 38.899 39.000 -0.198 0.000 1.078 31 F HN -0.019 nan 8.300 nan 0.000 0.546 32 K N -0.539 119.867 120.400 0.010 0.000 9.641 32 K HA -0.338 3.981 4.320 -0.001 0.000 0.509 32 K C 0.362 176.970 176.600 0.013 0.000 0.371 32 K CA 2.045 58.326 56.287 -0.010 0.000 1.955 32 K CB -1.822 30.666 32.500 -0.019 0.000 0.718 32 K HN 0.457 nan 8.250 nan 0.000 1.078 33 D N 0.777 121.201 120.400 0.041 0.000 2.362 33 D HA 0.441 5.080 4.640 -0.001 0.000 0.242 33 D C 0.190 176.513 176.300 0.038 0.000 1.132 33 D CA 0.612 54.634 54.000 0.038 0.000 0.907 33 D CB 1.027 41.852 40.800 0.043 0.000 1.195 33 D HN 0.429 nan 8.370 nan 0.000 0.429 37 T N 2.066 116.533 114.554 -0.145 0.000 2.777 37 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 37 T C 1.533 176.245 174.700 0.021 0.000 1.040 37 T CA 1.423 63.396 62.100 -0.211 0.000 1.141 37 T CB -0.046 68.670 68.868 -0.254 0.000 0.868 37 T HN 0.159 nan 8.240 nan 0.000 0.444 38 K N 0.495 120.977 120.400 0.137 0.000 2.063 38 K HA -0.052 4.267 4.320 -0.001 0.000 0.208 38 K C 2.167 178.885 176.600 0.198 0.000 1.048 38 K CA 0.978 57.421 56.287 0.260 0.000 0.928 38 K CB -0.365 32.250 32.500 0.192 0.000 0.713 38 K HN 0.130 nan 8.250 nan 0.000 0.442 39 L N 0.536 121.809 121.223 0.083 0.000 2.046 39 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 39 L C 2.001 178.898 176.870 0.045 0.000 1.077 39 L CA 1.505 56.373 54.840 0.047 0.000 0.747 39 L CB -0.520 41.544 42.059 0.008 0.000 0.896 39 L HN 0.124 nan 8.230 nan 0.000 0.432 40 F N -1.296 118.548 119.950 -0.176 0.000 2.146 40 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 40 F C 2.246 178.105 175.800 0.098 0.000 1.096 40 F CA 1.663 59.557 58.000 -0.178 0.000 1.275 40 F CB -0.654 37.972 39.000 -0.624 0.000 1.008 40 F HN 0.255 nan 8.300 nan 0.000 0.480 41 W N 1.610 122.859 121.300 -0.086 0.000 2.338 41 W HA -0.254 4.405 4.660 -0.001 0.000 0.304 41 W C 2.156 178.651 176.519 -0.040 0.000 1.212 41 W CA 2.065 59.402 57.345 -0.013 0.000 1.264 41 W CB -0.393 29.216 29.460 0.248 0.000 1.142 41 W HN 0.096 nan 8.180 nan 0.000 0.512 42 I N 0.402 120.991 120.570 0.032 0.000 2.087 42 I HA -0.435 3.734 4.170 -0.001 0.000 0.240 42 I C 2.381 178.388 176.117 -0.182 0.000 1.054 42 I CA 2.034 63.293 61.300 -0.068 0.000 1.311 42 I CB -1.313 36.679 38.000 -0.013 0.000 1.024 42 I HN -0.183 nan 8.210 nan 0.000 0.402 43 S N -0.710 114.880 115.700 -0.184 0.000 2.395 43 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 43 S C 1.940 176.371 174.600 -0.281 0.000 1.027 43 S CA 0.811 58.895 58.200 -0.194 0.000 0.965 43 S CB -0.409 62.711 63.200 -0.134 0.000 0.812 43 S HN 0.423 nan 8.310 nan 0.000 0.482 44 Y N 2.954 122.907 120.300 -0.578 0.000 2.200 44 Y HA -0.160 4.389 4.550 -0.001 0.000 0.290 44 Y C 2.632 178.155 175.900 -0.628 0.000 1.137 44 Y CA 1.533 59.251 58.100 -0.637 0.000 1.163 44 Y CB -0.417 37.458 38.460 -0.974 0.000 0.988 44 Y HN 0.356 nan 8.280 nan 0.000 0.518 45 S N -1.330 113.886 115.700 -0.805 0.000 2.496 45 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 45 S C 1.692 176.001 174.600 -0.484 0.000 0.996 45 S CA 0.927 58.604 58.200 -0.872 0.000 0.927 45 S CB -0.487 61.939 63.200 -1.289 0.000 0.774 45 S HN 0.563 nan 8.310 nan 0.000 0.524 46 D N 1.934 122.113 120.400 -0.368 0.000 2.116 46 D HA 0.139 4.778 4.640 -0.001 0.000 0.193 46 D C 1.017 177.201 176.300 -0.194 0.000 0.998 46 D CA 1.850 55.715 54.000 -0.226 0.000 0.836 46 D CB -0.556 40.143 40.800 -0.168 0.000 0.951 46 D HN 0.789 nan 8.370 nan 0.000 0.449 47 G N -0.394 108.268 108.800 -0.231 0.000 2.690 47 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.686 47 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.686 47 G C -1.014 173.809 174.900 -0.128 0.000 1.277 47 G CA -0.231 44.758 45.100 -0.184 0.000 0.799 47 G HN 0.305 nan 8.290 nan 0.000 0.613 48 D N 0.498 120.832 120.400 -0.110 0.000 2.479 48 D HA 0.525 5.164 4.640 -0.001 0.000 0.218 48 D C 1.620 177.882 176.300 -0.063 0.000 1.131 48 D CA -0.462 53.491 54.000 -0.078 0.000 0.916 48 D CB 0.946 41.697 40.800 -0.080 0.000 1.022 48 D HN 0.360 nan 8.370 nan 0.000 0.515 49 Q N 1.367 121.150 119.800 -0.028 0.000 2.443 49 Q HA -0.065 4.274 4.340 -0.001 0.000 0.213 49 Q C 1.406 177.325 176.000 -0.135 0.000 0.982 49 Q CA 0.739 56.532 55.803 -0.016 0.000 0.894 49 Q CB -0.181 28.640 28.738 0.138 0.000 0.947 49 Q HN 0.544 nan 8.270 nan 0.000 0.480 50 c N -0.606 117.924 118.600 -0.117 0.000 2.576 50 c HA 0.264 4.834 4.570 -0.001 0.000 0.267 50 c C 2.303 176.302 174.090 -0.153 0.000 1.364 50 c CA -0.028 56.195 56.329 -0.177 0.000 1.723 50 c CB -1.318 41.140 42.510 -0.086 0.000 1.778 50 c HN 0.590 nan 8.230 nan 0.000 0.572 51 A N 1.503 124.249 122.820 -0.124 0.000 1.933 51 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 51 A C 2.187 179.708 177.584 -0.105 0.000 1.175 51 A CA 2.231 54.209 52.037 -0.099 0.000 0.628 51 A CB -0.610 18.341 19.000 -0.081 0.000 0.814 51 A HN 0.628 nan 8.150 nan 0.000 0.444 52 S N -0.520 115.100 115.700 -0.132 0.000 2.555 52 S HA 0.110 4.579 4.470 -0.001 0.000 0.230 52 S C 0.738 175.260 174.600 -0.131 0.000 0.978 52 S CA 0.642 58.770 58.200 -0.120 0.000 0.934 52 S CB -0.400 62.725 63.200 -0.125 0.000 0.766 52 S HN 0.655 nan 8.310 nan 0.000 0.533 53 S N 2.174 117.779 115.700 -0.158 0.000 3.697 53 S HA -0.064 4.405 4.470 -0.001 0.000 0.388 53 S C -0.974 173.529 174.600 -0.162 0.000 0.941 53 S CA 0.612 58.726 58.200 -0.143 0.000 1.247 53 S CB -0.896 62.247 63.200 -0.095 0.000 0.904 53 S HN 0.598 nan 8.310 nan 0.000 0.518 54 P HA 0.018 nan 4.420 nan 0.000 0.221 54 P C 0.223 177.453 177.300 -0.116 0.000 1.150 54 P CA 0.558 63.517 63.100 -0.235 0.000 0.800 54 P CB -0.310 31.074 31.700 -0.528 0.000 0.787 55 c N 2.391 120.928 118.600 -0.105 0.000 2.540 55 c HA 0.243 4.813 4.570 -0.001 0.000 0.377 55 c C 1.086 175.129 174.090 -0.079 0.000 1.274 55 c CA -0.551 55.754 56.329 -0.040 0.000 1.718 55 c CB -1.609 40.901 42.510 -0.000 0.000 2.391 55 c HN 0.322 nan 8.230 nan 0.000 0.565 56 Q N 1.676 121.420 119.800 -0.093 0.000 2.189 56 Q HA 0.250 4.590 4.340 -0.001 0.000 0.193 56 Q C 0.616 176.450 176.000 -0.277 0.000 1.034 56 Q CA -0.605 55.112 55.803 -0.144 0.000 1.062 56 Q CB 0.319 28.992 28.738 -0.108 0.000 1.118 56 Q HN 0.700 nan 8.270 nan 0.000 0.569 57 N N -0.303 118.181 118.700 -0.360 0.000 2.710 57 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 57 N C 0.158 175.347 175.510 -0.535 0.000 1.059 57 N CA 0.987 53.653 53.050 -0.641 0.000 0.720 57 N CB -1.184 36.393 38.487 -1.516 0.000 0.983 57 N HN 1.012 nan 8.380 nan 0.000 0.544 58 G N -1.810 106.827 108.800 -0.271 0.000 2.137 58 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.237 58 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.237 58 G C 0.480 175.310 174.900 -0.117 0.000 1.002 58 G CA 0.420 45.424 45.100 -0.161 0.000 0.702 58 G HN 0.798 nan 8.290 nan 0.000 0.515 59 G N -0.622 108.105 108.800 -0.122 0.000 2.504 59 G HA2 0.602 4.562 3.960 -0.001 0.000 0.288 59 G HA3 0.602 4.562 3.960 -0.001 0.000 0.288 59 G C 0.045 174.951 174.900 0.010 0.000 1.182 59 G CA 0.442 45.522 45.100 -0.034 0.000 0.894 59 G HN 0.763 nan 8.290 nan 0.000 0.521 60 S N -1.086 114.664 115.700 0.083 0.000 2.475 60 S HA 0.390 4.859 4.470 -0.001 0.000 0.298 60 S C -0.390 174.310 174.600 0.167 0.000 1.119 60 S CA -0.507 57.737 58.200 0.074 0.000 1.085 60 S CB 1.384 64.591 63.200 0.012 0.000 1.028 60 S HN 0.736 nan 8.310 nan 0.000 0.489 61 c N 3.368 122.024 118.600 0.095 0.000 2.365 61 c HA 0.732 5.302 4.570 -0.001 0.000 0.351 61 c C -0.156 174.018 174.090 0.140 0.000 1.240 61 c CA -0.532 55.876 56.329 0.130 0.000 2.062 61 c CB 0.182 42.694 42.510 0.004 0.000 2.387 61 c HN 0.940 nan 8.230 nan 0.000 0.537 62 K N 3.596 124.135 120.400 0.230 0.000 2.502 62 K HA 0.396 4.715 4.320 -0.001 0.000 0.254 62 K C -0.807 175.895 176.600 0.170 0.000 0.947 62 K CA -0.240 56.158 56.287 0.186 0.000 0.834 62 K CB 0.989 33.673 32.500 0.307 0.000 1.112 62 K HN 0.813 nan 8.250 nan 0.000 0.427 63 D N 2.440 122.900 120.400 0.099 0.000 2.372 63 D HA 0.105 4.744 4.640 -0.001 0.000 0.243 63 D C -0.463 175.880 176.300 0.072 0.000 1.121 63 D CA 0.491 54.543 54.000 0.086 0.000 0.898 63 D CB 0.740 41.557 40.800 0.028 0.000 1.202 63 D HN 0.324 nan 8.370 nan 0.000 0.428 64 Q N 1.302 121.140 119.800 0.064 0.000 2.857 64 Q HA 0.359 4.698 4.340 -0.001 0.000 0.319 64 Q C -0.783 175.221 176.000 0.007 0.000 0.963 64 Q CA -0.883 54.938 55.803 0.030 0.000 0.770 64 Q CB 0.882 29.633 28.738 0.021 0.000 1.492 64 Q HN 0.489 nan 8.270 nan 0.000 0.493 65 L N 2.338 123.555 121.223 -0.010 0.000 2.407 65 L HA 0.123 4.462 4.340 -0.001 0.000 0.282 65 L C 0.367 177.225 176.870 -0.021 0.000 1.110 65 L CA 0.661 55.487 54.840 -0.024 0.000 0.863 65 L CB -0.078 41.965 42.059 -0.028 0.000 1.207 65 L HN 0.695 nan 8.230 nan 0.000 0.454 66 Q N 1.419 121.208 119.800 -0.018 0.000 2.502 66 Q HA -0.216 4.123 4.340 -0.001 0.000 0.273 66 Q C -0.212 175.791 176.000 0.006 0.000 1.127 66 Q CA 0.828 56.625 55.803 -0.009 0.000 0.952 66 Q CB -0.968 27.758 28.738 -0.020 0.000 1.333 66 Q HN 0.908 nan 8.270 nan 0.000 0.494 67 S N -2.118 113.602 115.700 0.033 0.000 2.671 67 S HA 0.764 5.233 4.470 -0.001 0.000 0.270 67 S C -1.354 173.318 174.600 0.120 0.000 1.166 67 S CA -0.548 57.659 58.200 0.011 0.000 0.868 67 S CB 1.403 64.537 63.200 -0.109 0.000 1.190 67 S HN 0.635 nan 8.310 nan 0.000 0.494 68 Y N -1.344 118.947 120.300 -0.015 0.000 2.725 68 Y HA 0.882 5.431 4.550 -0.001 0.000 0.333 68 Y C -1.678 174.218 175.900 -0.007 0.000 1.242 68 Y CA -1.560 56.539 58.100 -0.001 0.000 1.059 68 Y CB 0.684 39.144 38.460 -0.000 0.000 1.306 68 Y HN 0.810 nan 8.280 nan 0.000 0.454 69 I N 1.441 122.116 120.570 0.174 0.000 2.619 69 I HA 0.500 4.670 4.170 -0.001 0.000 0.292 69 I C -1.276 174.938 176.117 0.162 0.000 1.100 69 I CA -0.757 60.556 61.300 0.022 0.000 1.043 69 I CB 2.177 40.150 38.000 -0.045 0.000 1.239 69 I HN 0.729 nan 8.210 nan 0.000 0.420 70 c N 5.264 123.888 118.600 0.040 0.000 2.322 70 c HA 0.546 5.115 4.570 -0.001 0.000 0.324 70 c C -0.399 173.651 174.090 -0.068 0.000 1.284 70 c CA -0.545 55.849 56.329 0.108 0.000 1.606 70 c CB 0.166 42.750 42.510 0.124 0.000 2.251 70 c HN 0.394 nan 8.230 nan 0.000 0.502 71 F N 2.249 122.218 119.950 0.031 0.000 2.385 71 F HA 0.416 4.942 4.527 -0.001 0.000 0.360 71 F C 0.714 176.523 175.800 0.015 0.000 1.122 71 F CA -0.393 57.620 58.000 0.021 0.000 1.090 71 F CB 0.534 39.543 39.000 0.016 0.000 1.150 71 F HN 0.524 nan 8.300 nan 0.000 0.472 72 c N 3.857 122.536 118.600 0.132 0.000 2.351 72 c HA 0.572 5.141 4.570 -0.001 0.000 0.359 72 c C 0.608 174.781 174.090 0.138 0.000 1.193 72 c CA -1.282 55.111 56.329 0.107 0.000 2.270 72 c CB 0.912 43.486 42.510 0.107 0.000 2.369 72 c HN 0.650 nan 8.230 nan 0.000 0.553 73 L N 2.111 123.429 121.223 0.158 0.000 2.452 73 L HA 0.176 4.515 4.340 -0.001 0.000 0.267 73 L C -1.161 175.836 176.870 0.211 0.000 1.188 73 L CA -0.937 54.017 54.840 0.189 0.000 0.821 73 L CB 0.382 42.582 42.059 0.234 0.000 1.102 73 L HN 0.489 nan 8.230 nan 0.000 0.470 74 P HA -0.252 nan 4.420 nan 0.000 0.219 74 P C 0.594 177.895 177.300 0.001 0.000 1.153 74 P CA 1.603 64.739 63.100 0.061 0.000 0.865 74 P CB 0.171 31.894 31.700 0.038 0.000 0.788 75 A N -2.970 119.805 122.820 -0.075 0.000 2.370 75 A HA 0.264 4.583 4.320 -0.001 0.000 0.238 75 A C 0.081 177.274 177.584 -0.652 0.000 1.289 75 A CA 0.109 51.936 52.037 -0.350 0.000 0.885 75 A CB -0.858 17.861 19.000 -0.468 0.000 0.961 75 A HN 0.057 nan 8.150 nan 0.000 0.499 76 F N -0.640 119.282 119.950 -0.046 0.000 2.603 76 F HA 0.576 5.102 4.527 -0.001 0.000 0.317 76 F C 0.202 175.980 175.800 -0.038 0.000 1.066 76 F CA -0.762 57.196 58.000 -0.070 0.000 0.941 76 F CB 1.729 40.662 39.000 -0.113 0.000 1.291 76 F HN 0.366 nan 8.300 nan 0.000 0.472 77 E N 0.147 120.453 120.200 0.175 0.000 2.456 77 E HA 0.781 5.131 4.350 -0.001 0.000 0.278 77 E C -0.786 175.861 176.600 0.079 0.000 1.034 77 E CA -1.404 55.051 56.400 0.091 0.000 0.846 77 E CB 2.243 31.971 29.700 0.046 0.000 1.460 77 E HN 1.072 nan 8.360 nan 0.000 0.463 78 G N 0.199 109.023 108.800 0.040 0.000 2.515 78 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.686 78 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.686 78 G C 0.052 174.961 174.900 0.015 0.000 1.274 78 G CA -0.128 44.991 45.100 0.032 0.000 0.874 78 G HN 0.641 nan 8.290 nan 0.000 0.631 79 R N 0.094 120.598 120.500 0.007 0.000 2.117 79 R HA -0.090 4.249 4.340 -0.001 0.000 0.243 79 R C 1.402 177.733 176.300 0.053 0.000 1.143 79 R CA 2.121 58.217 56.100 -0.007 0.000 0.968 79 R CB -0.231 30.058 30.300 -0.019 0.000 0.863 79 R HN 0.584 nan 8.270 nan 0.000 0.444 80 N N -1.313 117.429 118.700 0.069 0.000 2.291 80 N HA 0.151 4.891 4.740 -0.001 0.000 0.244 80 N C -0.699 174.826 175.510 0.024 0.000 1.216 80 N CA -0.008 53.091 53.050 0.082 0.000 0.879 80 N CB 0.932 39.471 38.487 0.087 0.000 1.167 80 N HN 0.150 nan 8.380 nan 0.000 0.515 81 c N 1.808 120.423 118.600 0.025 0.000 4.331 81 c HA -0.136 4.433 4.570 -0.001 0.000 0.293 81 c C 2.160 176.252 174.090 0.004 0.000 1.436 81 c CA 0.893 57.229 56.329 0.012 0.000 1.993 81 c CB -2.136 40.330 42.510 -0.074 0.000 1.266 81 c HN 0.647 nan 8.230 nan 0.000 0.795 82 E N 0.275 120.507 120.200 0.053 0.000 2.358 82 E HA -0.068 4.281 4.350 -0.001 0.000 0.195 82 E C 0.338 177.060 176.600 0.204 0.000 1.010 82 E CA 0.982 57.438 56.400 0.094 0.000 0.856 82 E CB -0.135 29.615 29.700 0.083 0.000 0.795 82 E HN 0.683 nan 8.360 nan 0.000 0.504 83 T N 2.089 116.762 114.554 0.198 0.000 2.771 83 T HA 0.266 4.615 4.350 -0.001 0.000 0.291 83 T C -0.964 173.891 174.700 0.258 0.000 0.954 83 T CA -0.421 61.818 62.100 0.231 0.000 1.045 83 T CB 0.507 69.452 68.868 0.128 0.000 0.917 83 T HN 0.143 nan 8.240 nan 0.000 0.484 84 H N 2.158 121.293 119.070 0.108 0.000 2.652 84 H HA 0.266 4.822 4.556 -0.001 0.000 0.298 84 H C 1.229 176.485 175.328 -0.120 0.000 1.076 84 H CA -0.444 55.567 56.048 -0.062 0.000 1.360 84 H CB 0.913 30.662 29.762 -0.021 0.000 1.421 84 H HN 0.557 nan 8.280 nan 0.000 0.464 85 K N 1.940 122.264 120.400 -0.127 0.000 2.152 85 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 85 K C 0.679 177.245 176.600 -0.056 0.000 1.048 85 K CA 1.612 57.848 56.287 -0.084 0.000 0.933 85 K CB 0.172 32.599 32.500 -0.122 0.000 0.721 85 K HN 0.586 nan 8.250 nan 0.000 0.447 86 D N 0.646 121.004 120.400 -0.070 0.000 2.264 86 D HA -0.101 4.538 4.640 -0.001 0.000 0.208 86 D C 0.862 177.153 176.300 -0.014 0.000 0.966 86 D CA 0.940 54.916 54.000 -0.040 0.000 0.864 86 D CB 0.045 40.819 40.800 -0.044 0.000 0.933 86 D HN 0.093 nan 8.370 nan 0.000 0.499 87 D N -0.032 120.370 120.400 0.003 0.000 2.349 87 D HA -0.017 4.623 4.640 -0.001 0.000 0.224 87 D C 0.863 177.162 176.300 -0.003 0.000 1.029 87 D CA 0.327 54.323 54.000 -0.008 0.000 0.879 87 D CB 0.159 40.944 40.800 -0.025 0.000 0.906 87 D HN 0.224 nan 8.370 nan 0.000 0.528 88 Q N 0.245 120.044 119.800 -0.001 0.000 2.211 88 Q HA 0.103 4.442 4.340 -0.001 0.000 0.231 88 Q C 0.286 176.282 176.000 -0.006 0.000 0.865 88 Q CA -0.281 55.521 55.803 -0.001 0.000 0.997 88 Q CB 0.520 29.258 28.738 0.001 0.000 1.101 88 Q HN 0.154 nan 8.270 nan 0.000 0.468 89 L N 2.516 123.735 121.223 -0.007 0.000 2.437 89 L HA 0.211 4.550 4.340 -0.001 0.000 0.243 89 L C -0.094 176.772 176.870 -0.007 0.000 1.346 89 L CA 0.089 54.925 54.840 -0.007 0.000 1.233 89 L CB -0.637 41.420 42.059 -0.004 0.000 1.436 89 L HN 0.088 nan 8.230 nan 0.000 0.416 90 I N -3.489 117.074 120.570 -0.010 0.000 2.910 90 I HA 0.324 4.493 4.170 -0.001 0.000 0.310 90 I C 1.076 177.182 176.117 -0.019 0.000 1.043 90 I CA -1.023 60.267 61.300 -0.016 0.000 1.053 90 I CB 1.281 39.272 38.000 -0.015 0.000 1.242 90 I HN -0.032 nan 8.210 nan 0.000 0.452 91 c N 1.484 120.067 118.600 -0.028 0.000 2.422 91 c HA -0.122 4.448 4.570 -0.001 0.000 0.279 91 c C 2.616 176.697 174.090 -0.015 0.000 1.305 91 c CA 0.802 57.117 56.329 -0.023 0.000 1.757 91 c CB -0.800 41.690 42.510 -0.035 0.000 1.962 91 c HN 0.759 nan 8.230 nan 0.000 0.499 92 V N 1.993 121.898 119.914 -0.016 0.000 3.078 92 V HA -0.027 4.092 4.120 -0.001 0.000 0.265 92 V C 0.730 176.819 176.094 -0.009 0.000 1.122 92 V CA 1.442 63.735 62.300 -0.011 0.000 1.141 92 V CB -0.647 31.169 31.823 -0.011 0.000 0.735 92 V HN 0.611 nan 8.190 nan 0.000 0.498 93 N N 1.816 120.511 118.700 -0.009 0.000 2.558 93 N HA 0.110 4.849 4.740 -0.001 0.000 0.233 93 N C 0.159 175.664 175.510 -0.008 0.000 1.038 93 N CA 0.000 53.045 53.050 -0.008 0.000 0.934 93 N CB -0.046 38.436 38.487 -0.008 0.000 1.175 93 N HN 0.304 nan 8.380 nan 0.000 0.512 94 E N 2.043 122.239 120.200 -0.007 0.000 2.360 94 E HA -0.333 4.016 4.350 -0.001 0.000 0.238 94 E C -0.274 176.321 176.600 -0.007 0.000 1.186 94 E CA 0.531 56.927 56.400 -0.008 0.000 0.719 94 E CB -1.532 28.162 29.700 -0.009 0.000 1.236 94 E HN 0.849 nan 8.360 nan 0.000 0.386 95 N N -0.952 117.745 118.700 -0.005 0.000 2.725 95 N HA -0.266 4.473 4.740 -0.001 0.000 0.249 95 N C 0.693 176.201 175.510 -0.003 0.000 1.103 95 N CA 2.332 55.381 53.050 -0.001 0.000 0.707 95 N CB -1.190 37.299 38.487 0.002 0.000 1.043 95 N HN 0.792 nan 8.380 nan 0.000 0.553 96 G N -1.631 107.165 108.800 -0.008 0.000 2.200 96 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.267 96 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.267 96 G C 1.573 176.469 174.900 -0.006 0.000 0.993 96 G CA 1.158 46.253 45.100 -0.008 0.000 0.701 96 G HN 1.790 nan 8.290 nan 0.000 0.524 97 G N -2.462 106.333 108.800 -0.008 0.000 2.184 97 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.264 97 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.264 97 G C 0.699 175.592 174.900 -0.011 0.000 0.975 97 G CA 0.723 45.818 45.100 -0.009 0.000 0.642 97 G HN 1.581 nan 8.290 nan 0.000 0.536 98 c N 0.604 119.199 118.600 -0.009 0.000 2.593 98 c HA 0.428 4.997 4.570 -0.001 0.000 0.409 98 c C 1.938 176.008 174.090 -0.035 0.000 1.304 98 c CA 0.377 56.697 56.329 -0.014 0.000 2.007 98 c CB 1.013 43.523 42.510 0.001 0.000 2.614 98 c HN 0.636 nan 8.230 nan 0.000 0.585 99 E N 0.912 121.079 120.200 -0.055 0.000 2.106 99 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 99 E C 1.416 177.935 176.600 -0.135 0.000 0.984 99 E CA 1.513 57.862 56.400 -0.084 0.000 0.806 99 E CB 0.271 29.917 29.700 -0.089 0.000 0.750 99 E HN 0.787 nan 8.360 nan 0.000 0.458 100 Q N -1.419 118.277 119.800 -0.174 0.000 2.175 100 Q HA 0.146 4.485 4.340 -0.001 0.000 0.177 100 Q C -0.388 175.533 176.000 -0.133 0.000 0.636 100 Q CA -0.476 55.151 55.803 -0.295 0.000 0.657 100 Q CB 0.323 28.715 28.738 -0.578 0.000 1.760 100 Q HN 0.069 nan 8.270 nan 0.000 0.417 101 Y N 0.350 120.629 120.300 -0.035 0.000 2.299 101 Y HA 0.345 4.894 4.550 -0.001 0.000 0.326 101 Y C -0.074 175.809 175.900 -0.029 0.000 1.164 101 Y CA -1.708 56.377 58.100 -0.025 0.000 1.234 101 Y CB 1.020 39.473 38.460 -0.012 0.000 1.219 101 Y HN 0.297 nan 8.280 nan 0.000 0.497 102 c N 1.928 120.613 118.600 0.142 0.000 2.498 102 c HA 0.787 5.357 4.570 -0.001 0.000 0.316 102 c C -0.407 173.671 174.090 -0.021 0.000 1.209 102 c CA -0.343 56.010 56.329 0.040 0.000 1.518 102 c CB 0.542 43.061 42.510 0.015 0.000 2.147 102 c HN 0.805 nan 8.230 nan 0.000 0.483 103 S N 4.055 119.703 115.700 -0.088 0.000 2.605 103 S HA 0.411 4.880 4.470 -0.001 0.000 0.308 103 S C -0.946 173.398 174.600 -0.427 0.000 1.113 103 S CA -0.358 57.704 58.200 -0.230 0.000 1.049 103 S CB 0.695 63.765 63.200 -0.218 0.000 1.001 103 S HN 0.842 nan 8.310 nan 0.000 0.480 104 D N 2.475 122.669 120.400 -0.343 0.000 2.341 104 D HA 0.288 4.927 4.640 -0.001 0.000 0.245 104 D C -0.421 175.616 176.300 -0.438 0.000 1.106 104 D CA 0.272 54.099 54.000 -0.288 0.000 0.905 104 D CB 0.573 41.294 40.800 -0.131 0.000 1.202 104 D HN 0.514 nan 8.370 nan 0.000 0.426 105 H N 0.053 119.122 119.070 -0.001 0.000 2.877 105 H HA 0.218 4.774 4.556 -0.001 0.000 0.347 105 H C -0.287 175.039 175.328 -0.003 0.000 1.042 105 H CA -0.524 55.523 56.048 -0.002 0.000 1.276 105 H CB 1.417 31.179 29.762 -0.000 0.000 1.681 105 H HN 0.197 nan 8.280 nan 0.000 0.521 106 T N -0.782 113.841 114.554 0.114 0.000 2.897 106 T HA 0.440 4.789 4.350 -0.001 0.000 0.294 106 T C 1.365 176.098 174.700 0.055 0.000 1.004 106 T CA 0.182 62.318 62.100 0.060 0.000 1.106 106 T CB 1.448 70.338 68.868 0.036 0.000 0.949 106 T HN 0.850 nan 8.240 nan 0.000 0.520 107 G N 0.820 109.641 108.800 0.035 0.000 2.241 107 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.244 107 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.244 107 G C 0.268 175.181 174.900 0.021 0.000 0.998 107 G CA 0.363 45.476 45.100 0.021 0.000 0.621 107 G HN 1.228 nan 8.290 nan 0.000 0.519 108 T N -0.865 113.714 114.554 0.042 0.000 2.787 108 T HA 0.541 4.890 4.350 -0.001 0.000 0.297 108 T C -0.401 174.341 174.700 0.071 0.000 1.221 108 T CA 0.348 62.471 62.100 0.038 0.000 1.006 108 T CB 1.520 70.393 68.868 0.007 0.000 1.328 108 T HN 0.535 nan 8.240 nan 0.000 0.509 109 K N 1.020 121.457 120.400 0.061 0.000 2.380 109 K HA 0.293 4.612 4.320 -0.001 0.000 0.267 109 K C 0.430 177.108 176.600 0.129 0.000 0.990 109 K CA -0.422 55.906 56.287 0.068 0.000 0.946 109 K CB 0.423 32.950 32.500 0.046 0.000 0.937 109 K HN 0.591 nan 8.250 nan 0.000 0.491 110 R N 0.737 121.284 120.500 0.078 0.000 2.707 110 R HA 0.198 4.537 4.340 -0.001 0.000 0.270 110 R C -0.805 175.551 176.300 0.094 0.000 1.083 110 R CA -0.334 55.794 56.100 0.047 0.000 1.182 110 R CB 0.688 30.971 30.300 -0.028 0.000 1.084 110 R HN 0.568 nan 8.270 nan 0.000 0.528 111 S N -0.268 115.476 115.700 0.074 0.000 2.568 111 S HA 0.632 5.102 4.470 -0.001 0.000 0.293 111 S C -0.532 174.102 174.600 0.057 0.000 1.089 111 S CA -1.034 57.231 58.200 0.108 0.000 0.945 111 S CB 1.050 64.385 63.200 0.225 0.000 1.077 111 S HN 0.672 nan 8.310 nan 0.000 0.485 112 c N 1.697 120.332 118.600 0.057 0.000 2.365 112 c HA 0.821 5.391 4.570 -0.001 0.000 0.349 112 c C 0.588 174.720 174.090 0.069 0.000 1.191 112 c CA -0.718 55.641 56.329 0.051 0.000 2.114 112 c CB 0.634 43.160 42.510 0.025 0.000 2.367 112 c HN 0.950 nan 8.230 nan 0.000 0.530 113 R N 0.239 120.794 120.500 0.091 0.000 2.855 113 R HA 0.751 5.090 4.340 -0.001 0.000 0.266 113 R C -1.490 174.839 176.300 0.048 0.000 1.034 113 R CA -0.432 55.737 56.100 0.114 0.000 0.944 113 R CB 1.579 31.994 30.300 0.191 0.000 1.219 113 R HN 0.749 nan 8.270 nan 0.000 0.474 114 c N -0.270 118.351 118.600 0.035 0.000 2.719 114 c HA 0.454 5.023 4.570 -0.001 0.000 0.327 114 c C -0.057 174.023 174.090 -0.017 0.000 1.238 114 c CA -0.835 55.427 56.329 -0.112 0.000 1.727 114 c CB 1.442 43.943 42.510 -0.015 0.000 2.256 114 c HN 0.690 nan 8.230 nan 0.000 0.489 115 H N 0.851 119.769 119.070 -0.253 0.000 2.615 115 H HA 0.183 4.739 4.556 -0.001 0.000 0.363 115 H C -0.102 175.346 175.328 0.199 0.000 1.148 115 H CA 0.373 56.433 56.048 0.019 0.000 1.401 115 H CB 0.734 30.425 29.762 -0.118 0.000 1.461 115 H HN 0.686 nan 8.280 nan 0.000 0.588 116 E N 0.850 121.057 120.200 0.012 0.000 2.502 116 E HA 0.147 4.496 4.350 -0.001 0.000 0.261 116 E C 1.075 177.862 176.600 0.310 0.000 0.974 116 E CA 1.455 57.928 56.400 0.121 0.000 0.936 116 E CB 0.148 29.856 29.700 0.014 0.000 0.926 116 E HN 0.867 nan 8.360 nan 0.000 0.459 117 G N 1.291 110.187 108.800 0.161 0.000 2.213 117 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.236 117 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.236 117 G C -0.503 174.304 174.900 -0.154 0.000 0.991 117 G CA -0.191 44.916 45.100 0.012 0.000 0.629 117 G HN 0.388 nan 8.290 nan 0.000 0.517 118 Y N 0.797 121.126 120.300 0.049 0.000 2.570 118 Y HA 0.704 5.253 4.550 -0.002 0.000 0.345 118 Y C 0.454 176.362 175.900 0.013 0.000 1.014 118 Y CA -0.446 57.665 58.100 0.019 0.000 1.063 118 Y CB 2.369 40.831 38.460 0.004 0.000 1.272 118 Y HN 0.543 nan 8.280 nan 0.000 0.477 119 S N 0.984 116.788 115.700 0.173 0.000 2.549 119 S HA 0.605 5.074 4.470 -0.001 0.000 0.280 119 S C -1.560 173.088 174.600 0.082 0.000 1.109 119 S CA -0.875 57.385 58.200 0.100 0.000 0.905 119 S CB 1.693 64.928 63.200 0.058 0.000 1.081 119 S HN 0.599 nan 8.310 nan 0.000 0.477 120 L N 2.768 124.025 121.223 0.057 0.000 2.455 120 L HA 0.400 4.740 4.340 -0.001 0.000 0.272 120 L C -0.228 176.661 176.870 0.033 0.000 1.174 120 L CA -0.046 54.817 54.840 0.039 0.000 0.869 120 L CB -0.074 42.007 42.059 0.036 0.000 1.130 120 L HN 0.760 nan 8.230 nan 0.000 0.474 121 L N 4.308 125.547 121.223 0.027 0.000 2.490 121 L HA 0.274 4.613 4.340 -0.001 0.000 0.245 121 L C 1.700 178.580 176.870 0.017 0.000 1.185 121 L CA 0.053 54.906 54.840 0.021 0.000 0.813 121 L CB 0.501 42.572 42.059 0.019 0.000 1.233 121 L HN 0.845 nan 8.230 nan 0.000 0.489 122 A N 0.466 123.294 122.820 0.013 0.000 1.978 122 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 122 A C 1.500 179.090 177.584 0.010 0.000 1.170 122 A CA 1.715 53.759 52.037 0.011 0.000 0.636 122 A CB -0.705 18.300 19.000 0.008 0.000 0.810 122 A HN 0.909 nan 8.150 nan 0.000 0.448 123 D N -1.479 118.927 120.400 0.009 0.000 2.371 123 D HA 0.196 4.835 4.640 -0.001 0.000 0.234 123 D C 1.239 177.545 176.300 0.009 0.000 1.049 123 D CA 0.924 54.928 54.000 0.008 0.000 0.907 123 D CB -0.982 39.821 40.800 0.005 0.000 0.891 123 D HN 0.739 nan 8.370 nan 0.000 0.531 124 G N -0.155 108.653 108.800 0.013 0.000 2.196 124 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.268 124 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.268 124 G C 1.012 175.920 174.900 0.014 0.000 0.975 124 G CA 1.545 46.655 45.100 0.017 0.000 0.648 124 G HN 0.956 nan 8.290 nan 0.000 0.538 125 V N -4.185 115.733 119.914 0.007 0.000 3.350 125 V HA 0.533 4.652 4.120 -0.001 0.000 0.246 125 V C 1.188 177.274 176.094 -0.014 0.000 1.363 125 V CA 1.144 63.443 62.300 -0.002 0.000 1.162 125 V CB 0.308 32.128 31.823 -0.004 0.000 0.947 125 V HN 0.365 nan 8.190 nan 0.000 0.454 126 S N 0.383 116.078 115.700 -0.008 0.000 2.632 126 S HA 0.605 5.075 4.470 -0.001 0.000 0.271 126 S C -0.192 174.405 174.600 -0.004 0.000 1.260 126 S CA -0.126 58.067 58.200 -0.012 0.000 1.010 126 S CB 1.360 64.559 63.200 -0.001 0.000 0.965 126 S HN 0.663 nan 8.310 nan 0.000 0.534 127 c N 0.981 119.578 118.600 -0.004 0.000 2.667 127 c HA 0.887 5.457 4.570 -0.001 0.000 0.323 127 c C 0.520 174.688 174.090 0.131 0.000 1.214 127 c CA -0.594 55.762 56.329 0.045 0.000 1.721 127 c CB 1.655 44.140 42.510 -0.043 0.000 2.275 127 c HN 0.826 nan 8.230 nan 0.000 0.491 128 T N 1.888 116.555 114.554 0.189 0.000 2.912 128 T HA 0.553 4.902 4.350 -0.001 0.000 0.299 128 T C -3.010 171.747 174.700 0.096 0.000 1.052 128 T CA -0.984 61.203 62.100 0.145 0.000 0.996 128 T CB 1.649 70.550 68.868 0.055 0.000 1.070 128 T HN 0.397 nan 8.240 nan 0.000 0.465 129 P HA 0.204 nan 4.420 nan 0.000 0.271 129 P C 0.662 177.847 177.300 -0.193 0.000 1.220 129 P CA -0.151 62.737 63.100 -0.353 0.000 0.768 129 P CB 0.670 32.161 31.700 -0.348 0.000 0.848 130 T N -0.700 113.741 114.554 -0.189 0.000 3.015 130 T HA 0.145 4.494 4.350 -0.001 0.000 0.250 130 T C 0.785 175.419 174.700 -0.111 0.000 1.057 130 T CA 0.176 62.214 62.100 -0.104 0.000 1.066 130 T CB -0.420 68.415 68.868 -0.056 0.000 0.959 130 T HN 0.233 nan 8.240 nan 0.000 0.488 131 V N -0.841 118.983 119.914 -0.150 0.000 3.096 131 V HA 0.545 4.665 4.120 -0.001 0.000 0.319 131 V C 1.374 177.369 176.094 -0.165 0.000 1.082 131 V CA -0.881 61.347 62.300 -0.120 0.000 1.022 131 V CB 1.748 33.523 31.823 -0.080 0.000 1.103 131 V HN 0.210 nan 8.190 nan 0.000 0.455 132 E N 0.082 120.183 120.200 -0.165 0.000 2.107 132 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 132 E C -0.331 175.962 176.600 -0.513 0.000 0.982 132 E CA 1.015 57.216 56.400 -0.332 0.000 0.809 132 E CB 0.119 29.610 29.700 -0.349 0.000 0.756 132 E HN 0.779 nan 8.360 nan 0.000 0.459 133 Y N 1.333 121.595 120.300 -0.063 0.000 2.787 133 Y HA 0.302 4.852 4.550 -0.000 0.000 0.352 133 Y C -2.132 173.727 175.900 -0.068 0.000 1.027 133 Y CA -2.506 55.562 58.100 -0.054 0.000 1.219 133 Y CB 0.975 39.418 38.460 -0.029 0.000 1.110 133 Y HN 0.066 nan 8.280 nan 0.000 0.614 134 P HA 0.151 nan 4.420 nan 0.000 0.274 134 P C 0.174 177.504 177.300 0.050 0.000 1.237 134 P CA -0.313 62.723 63.100 -0.107 0.000 0.793 134 P CB 1.172 32.583 31.700 -0.482 0.000 0.977 135 C N -1.193 118.171 119.300 0.105 0.000 2.700 135 C HA 0.593 5.053 4.460 -0.001 0.000 0.397 135 C C 1.645 176.687 174.990 0.087 0.000 1.301 135 C CA 0.468 59.534 59.018 0.080 0.000 2.219 135 C CB -0.893 26.862 27.740 0.026 0.000 2.699 135 C HN 0.991 nan 8.230 nan 0.000 0.669 136 G N 1.266 110.086 108.800 0.033 0.000 2.187 136 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.261 136 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.261 136 G C -0.145 174.785 174.900 0.050 0.000 1.000 136 G CA 0.632 45.743 45.100 0.019 0.000 0.718 136 G HN 0.902 nan 8.290 nan 0.000 0.519 137 K N -0.327 120.118 120.400 0.075 0.000 2.316 137 K HA 0.591 4.910 4.320 -0.001 0.000 0.251 137 K C -0.038 176.600 176.600 0.065 0.000 0.934 137 K CA -0.912 55.419 56.287 0.073 0.000 0.802 137 K CB 1.965 34.518 32.500 0.089 0.000 1.171 137 K HN 0.155 nan 8.250 nan 0.000 0.426 138 I N 4.658 125.259 120.570 0.051 0.000 2.310 138 I HA 0.130 4.299 4.170 -0.001 0.000 0.287 138 I C -1.561 174.592 176.117 0.059 0.000 1.073 138 I CA -2.123 59.206 61.300 0.047 0.000 1.216 138 I CB 1.067 39.084 38.000 0.029 0.000 1.415 138 I HN 0.249 nan 8.210 nan 0.000 0.480 139 P HA -0.258 nan 4.420 nan 0.000 0.217 139 P C 1.685 179.027 177.300 0.071 0.000 1.162 139 P CA 1.719 64.888 63.100 0.114 0.000 0.901 139 P CB 0.004 31.841 31.700 0.228 0.000 0.793 140 I N -4.767 115.837 120.570 0.056 0.000 3.241 140 I HA -0.080 4.089 4.170 -0.001 0.000 0.280 140 I C 1.384 177.517 176.117 0.026 0.000 1.320 140 I CA 1.400 62.722 61.300 0.037 0.000 1.413 140 I CB -0.668 37.348 38.000 0.027 0.000 1.060 140 I HN -0.064 nan 8.210 nan 0.000 0.500 141 L N -0.252 120.986 121.223 0.026 0.000 2.701 141 L HA 0.335 4.675 4.340 -0.001 0.000 0.238 141 L C 1.130 178.010 176.870 0.016 0.000 1.106 141 L CA -0.111 54.740 54.840 0.018 0.000 0.898 141 L CB -0.071 41.998 42.059 0.017 0.000 1.188 141 L HN 0.164 nan 8.230 nan 0.000 0.508 142 E N 0.000 120.212 120.200 0.019 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 142 E CA 0.000 56.407 56.400 0.011 0.000 0.976 142 E CB 0.000 29.706 29.700 0.010 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440