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 1uhb_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTCAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XSCAAXAGTE CLISGWGNTK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.102 176.117 -0.025 0.000 1.063 16 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 16 I CB 0.000 37.939 38.000 -0.102 0.000 1.214 17 V N 3.656 123.564 119.914 -0.009 0.000 2.483 17 V HA 0.724 4.845 4.120 0.001 0.000 0.295 17 V C 1.079 177.177 176.094 0.007 0.000 1.035 17 V CA 0.345 62.646 62.300 0.002 0.000 0.896 17 V CB 1.472 33.301 31.823 0.010 0.000 0.986 17 V HN 1.141 nan 8.190 nan 0.000 0.447 18 G N 3.371 112.179 108.800 0.014 0.000 2.198 18 G HA2 -0.131 3.829 3.960 0.001 0.000 0.260 18 G HA3 -0.131 3.829 3.960 0.001 0.000 0.260 18 G C 0.425 175.352 174.900 0.046 0.000 1.025 18 G CA 0.294 45.411 45.100 0.028 0.000 0.769 18 G HN 1.329 nan 8.290 nan 0.000 0.507 19 G N -0.913 107.905 108.800 0.030 0.000 2.828 19 G HA2 0.908 4.868 3.960 0.001 0.000 0.244 19 G HA3 0.908 4.868 3.960 0.001 0.000 0.244 19 G C -0.420 174.545 174.900 0.108 0.000 1.365 19 G CA -0.470 44.653 45.100 0.039 0.000 1.041 19 G HN 1.244 nan 8.290 nan 0.000 0.560 20 Y N -2.937 117.345 120.300 -0.029 0.000 2.605 20 Y HA 0.709 5.259 4.550 0.000 0.000 0.343 20 Y C -0.151 175.730 175.900 -0.032 0.000 1.036 20 Y CA -1.442 56.644 58.100 -0.023 0.000 1.065 20 Y CB 0.712 39.163 38.460 -0.016 0.000 1.288 20 Y HN 0.394 nan 8.280 nan 0.000 0.481 21 T N 2.731 117.339 114.554 0.090 0.000 2.779 21 T HA 0.245 4.595 4.350 0.001 0.000 0.296 21 T C -0.140 174.597 174.700 0.062 0.000 0.938 21 T CA -0.347 61.758 62.100 0.010 0.000 1.119 21 T CB -0.676 68.234 68.868 0.070 0.000 0.891 21 T HN 0.777 nan 8.240 nan 0.000 0.526 22 C N 3.190 122.443 119.300 -0.078 0.000 2.676 22 C HA 0.529 4.990 4.460 0.001 0.000 0.416 22 C C 1.526 176.570 174.990 0.089 0.000 1.299 22 C CA -1.286 57.718 59.018 -0.023 0.000 2.048 22 C CB -0.873 26.791 27.740 -0.126 0.000 2.713 22 C HN 0.995 nan 8.230 nan 0.000 0.624 23 A N 2.319 125.167 122.820 0.048 0.000 2.498 23 A HA 0.476 4.796 4.320 0.001 0.000 0.239 23 A C 0.762 178.222 177.584 -0.208 0.000 1.068 23 A CA 0.219 52.236 52.037 -0.033 0.000 0.766 23 A CB -0.081 18.910 19.000 -0.016 0.000 1.003 23 A HN 1.664 nan 8.150 nan 0.000 0.497 24 A N 2.849 125.411 122.820 -0.430 0.000 2.563 24 A HA 0.305 4.625 4.320 0.001 0.000 0.256 24 A C 0.822 178.193 177.584 -0.355 0.000 1.056 24 A CA 0.742 52.303 52.037 -0.794 0.000 0.775 24 A CB -1.125 17.529 19.000 -0.577 0.000 0.973 24 A HN 1.423 nan 8.150 nan 0.000 0.516 25 N N 0.676 119.217 118.700 -0.265 0.000 2.741 25 N HA -0.224 4.516 4.740 0.001 0.000 0.250 25 N C 0.747 176.190 175.510 -0.110 0.000 1.115 25 N CA 1.021 54.002 53.050 -0.115 0.000 0.724 25 N CB -1.517 36.923 38.487 -0.079 0.000 1.090 25 N HN 0.953 nan 8.380 nan 0.000 0.558 26 S N -1.141 114.486 115.700 -0.123 0.000 2.593 26 S HA 0.209 4.679 4.470 0.001 0.000 0.217 26 S C 0.552 175.067 174.600 -0.141 0.000 0.966 26 S CA -0.120 58.023 58.200 -0.094 0.000 0.914 26 S CB 0.431 63.597 63.200 -0.057 0.000 0.776 26 S HN 0.297 nan 8.310 nan 0.000 0.523 27 I N 2.701 123.130 120.570 -0.235 0.000 2.925 27 I HA 0.307 4.477 4.170 0.001 0.000 0.296 27 I C -2.063 173.730 176.117 -0.539 0.000 1.413 27 I CA -2.359 58.635 61.300 -0.510 0.000 0.932 27 I CB 0.473 38.180 38.000 -0.488 0.000 1.873 27 I HN 0.022 nan 8.210 nan 0.000 0.619 28 P HA -0.193 nan 4.420 nan 0.000 0.220 28 P C 1.148 178.390 177.300 -0.095 0.000 1.144 28 P CA 1.641 64.651 63.100 -0.150 0.000 0.800 28 P CB -0.104 31.574 31.700 -0.037 0.000 0.772 29 Y N -1.241 119.083 120.300 0.040 0.000 2.490 29 Y HA 0.372 4.923 4.550 0.001 0.000 0.281 29 Y C 1.166 177.100 175.900 0.057 0.000 1.174 29 Y CA -1.151 56.977 58.100 0.046 0.000 1.295 29 Y CB -1.417 37.063 38.460 0.033 0.000 1.062 29 Y HN -0.123 nan 8.280 nan 0.000 0.522 30 Q N 2.720 122.451 119.800 -0.115 0.000 2.296 30 Q HA 0.447 4.787 4.340 0.001 0.000 0.262 30 Q C -0.540 175.561 176.000 0.169 0.000 0.981 30 Q CA -0.483 55.336 55.803 0.026 0.000 0.905 30 Q CB 1.159 29.811 28.738 -0.144 0.000 1.186 30 Q HN 0.344 nan 8.270 nan 0.000 0.399 31 V N 0.768 120.812 119.914 0.216 0.000 3.001 31 V HA 0.841 4.962 4.120 0.001 0.000 0.314 31 V C -0.689 175.554 176.094 0.249 0.000 1.099 31 V CA -0.829 61.593 62.300 0.205 0.000 0.989 31 V CB 2.058 33.950 31.823 0.116 0.000 1.040 31 V HN 0.698 nan 8.190 nan 0.000 0.434 32 S N 2.777 118.537 115.700 0.100 0.000 2.498 32 S HA 0.682 5.152 4.470 0.001 0.000 0.317 32 S C -0.674 173.833 174.600 -0.155 0.000 1.090 32 S CA -0.715 57.488 58.200 0.006 0.000 1.089 32 S CB 0.522 63.546 63.200 -0.294 0.000 0.997 32 S HN 0.773 nan 8.310 nan 0.000 0.470 33 L N 5.467 126.473 121.223 -0.361 0.000 2.281 33 L HA 0.497 4.837 4.340 0.001 0.000 0.285 33 L C 0.645 177.180 176.870 -0.559 0.000 1.074 33 L CA -0.572 53.940 54.840 -0.547 0.000 0.817 33 L CB 0.680 42.166 42.059 -0.955 0.000 1.168 33 L HN 0.662 nan 8.230 nan 0.000 0.434 38 G N 0.828 109.597 108.800 -0.052 0.000 2.436 38 G HA2 0.061 4.021 3.960 0.001 0.000 0.204 38 G HA3 0.061 4.021 3.960 0.001 0.000 0.204 38 G C 0.084 174.958 174.900 -0.044 0.000 1.026 38 G CA 0.263 45.331 45.100 -0.054 0.000 0.658 38 G HN 2.234 nan 8.290 nan 0.000 0.499 39 S N -1.054 114.638 115.700 -0.013 0.000 2.567 39 S HA 0.535 5.005 4.470 0.001 0.000 0.270 39 S C -0.737 173.907 174.600 0.073 0.000 1.152 39 S CA 0.162 58.364 58.200 0.002 0.000 0.835 39 S CB 1.609 64.816 63.200 0.010 0.000 1.115 39 S HN 1.563 nan 8.310 nan 0.000 0.459 40 H N 1.081 120.105 119.070 -0.077 0.000 3.094 40 H HA 0.317 4.874 4.556 0.001 0.000 0.320 40 H C 0.420 175.777 175.328 0.048 0.000 1.000 40 H CA 1.164 57.145 56.048 -0.112 0.000 1.413 40 H CB 0.174 29.799 29.762 -0.227 0.000 1.405 40 H HN 0.677 nan 8.280 nan 0.000 0.586 41 F N 0.731 120.287 119.950 -0.655 0.000 2.856 41 F HA 0.424 4.951 4.527 0.001 0.000 0.338 41 F C -0.332 175.179 175.800 -0.482 0.000 1.005 41 F CA -0.681 57.064 58.000 -0.425 0.000 1.155 41 F CB 0.045 38.907 39.000 -0.230 0.000 1.010 41 F HN 0.476 nan 8.300 nan 0.000 0.587 42 c N 0.463 118.303 118.600 -1.267 0.000 3.321 42 c HA 0.778 5.348 4.570 0.001 0.000 0.329 42 c C 0.609 174.421 174.090 -0.464 0.000 1.394 42 c CA -0.544 55.377 56.329 -0.680 0.000 1.291 42 c CB 1.188 43.383 42.510 -0.524 0.000 1.606 42 c HN 0.699 nan 8.230 nan 0.000 0.463 43 G N -0.323 108.424 108.800 -0.089 0.000 0.000 43 G HA2 0.822 4.783 3.960 0.001 0.000 0.000 43 G HA3 0.822 4.783 3.960 0.001 0.000 0.000 43 G C -0.329 174.570 174.900 -0.003 0.000 0.000 43 G CA 0.178 45.333 45.100 0.090 0.000 0.000 43 G HN 1.424 nan 8.290 nan 0.000 0.000 44 G N -2.016 106.825 108.800 0.068 0.000 2.550 44 G HA2 0.526 4.487 3.960 0.001 0.000 0.293 44 G HA3 0.526 4.487 3.960 0.001 0.000 0.293 44 G C -1.562 173.406 174.900 0.114 0.000 1.402 44 G CA 0.043 45.177 45.100 0.055 0.000 0.784 44 G HN 1.054 nan 8.290 nan 0.000 0.482 45 S N -0.968 114.800 115.700 0.115 0.000 2.571 45 S HA 0.535 5.006 4.470 0.001 0.000 0.284 45 S C -1.241 173.444 174.600 0.143 0.000 1.128 45 S CA -0.506 57.790 58.200 0.159 0.000 0.970 45 S CB 1.325 64.593 63.200 0.113 0.000 1.039 45 S HN 0.956 nan 8.310 nan 0.000 0.485 46 L N 7.272 128.601 121.223 0.176 0.000 2.283 46 L HA 0.468 4.809 4.340 0.001 0.000 0.287 46 L C 0.752 177.701 176.870 0.131 0.000 1.073 46 L CA 0.094 55.025 54.840 0.152 0.000 0.822 46 L CB 0.612 42.762 42.059 0.152 0.000 1.186 46 L HN 0.762 nan 8.230 nan 0.000 0.436 47 I N 1.729 122.370 120.570 0.119 0.000 4.082 47 I HA 0.366 4.536 4.170 0.001 0.000 0.337 47 I C -0.172 176.001 176.117 0.093 0.000 1.352 47 I CA 0.189 61.536 61.300 0.079 0.000 1.097 47 I CB -0.569 37.459 38.000 0.047 0.000 1.048 47 I HN 0.637 nan 8.210 nan 0.000 0.393 48 N N 1.111 119.896 118.700 0.142 0.000 2.598 48 N HA 0.081 4.822 4.740 0.001 0.000 0.263 48 N C 0.520 176.126 175.510 0.159 0.000 1.254 48 N CA 0.640 53.785 53.050 0.159 0.000 0.863 48 N CB 1.929 40.555 38.487 0.232 0.000 1.586 48 N HN -0.014 nan 8.380 nan 0.000 0.491 49 S N 1.379 117.156 115.700 0.128 0.000 2.440 49 S HA -0.132 4.339 4.470 0.001 0.000 0.238 49 S C 0.878 175.523 174.600 0.075 0.000 1.010 49 S CA 1.190 59.445 58.200 0.092 0.000 0.972 49 S CB -0.117 63.126 63.200 0.071 0.000 0.774 49 S HN 0.689 nan 8.310 nan 0.000 0.501 50 Q N -1.314 118.553 119.800 0.112 0.000 2.189 50 Q HA 0.266 4.606 4.340 0.001 0.000 0.223 50 Q C -1.068 174.813 176.000 -0.198 0.000 0.828 50 Q CA -0.189 55.588 55.803 -0.043 0.000 0.967 50 Q CB 0.575 29.268 28.738 -0.076 0.000 1.139 50 Q HN 0.620 nan 8.270 nan 0.000 0.497 51 W N 0.440 121.757 121.300 0.028 0.000 2.819 51 W HA 0.555 5.216 4.660 0.001 0.000 0.337 51 W C -0.751 175.787 176.519 0.031 0.000 1.077 51 W CA -0.619 56.742 57.345 0.027 0.000 1.226 51 W CB 1.479 30.952 29.460 0.022 0.000 1.419 51 W HN -0.361 nan 8.180 nan 0.000 0.502 52 V N 3.422 123.500 119.914 0.273 0.000 2.604 52 V HA 0.559 4.679 4.120 0.001 0.000 0.305 52 V C -0.927 175.276 176.094 0.182 0.000 1.043 52 V CA -1.165 61.241 62.300 0.177 0.000 0.888 52 V CB 1.912 33.795 31.823 0.100 0.000 0.995 52 V HN 0.329 nan 8.190 nan 0.000 0.429 53 V N 4.262 124.255 119.914 0.131 0.000 2.513 53 V HA 0.879 5.000 4.120 0.001 0.000 0.299 53 V C -0.028 176.104 176.094 0.062 0.000 1.035 53 V CA 0.523 62.883 62.300 0.099 0.000 0.889 53 V CB 1.982 33.847 31.823 0.071 0.000 0.988 53 V HN 1.052 nan 8.190 nan 0.000 0.440 54 S N 4.415 120.139 115.700 0.041 0.000 2.973 54 S HA 0.890 5.360 4.470 0.001 0.000 0.317 54 S C -0.568 174.016 174.600 -0.027 0.000 1.196 54 S CA 0.016 58.215 58.200 -0.001 0.000 0.894 54 S CB 1.505 64.688 63.200 -0.028 0.000 1.292 54 S HN 1.508 nan 8.310 nan 0.000 0.614 55 A N 0.420 123.186 122.820 -0.091 0.000 2.312 55 A HA 0.786 5.107 4.320 0.001 0.000 0.326 55 A C 1.017 178.468 177.584 -0.222 0.000 1.172 55 A CA 0.082 52.035 52.037 -0.138 0.000 0.821 55 A CB 0.709 19.591 19.000 -0.196 0.000 1.166 55 A HN 1.336 nan 8.150 nan 0.000 0.493 56 A N 1.011 123.649 122.820 -0.304 0.000 2.015 56 A HA -0.121 4.199 4.320 0.001 0.000 0.219 56 A C 1.675 178.982 177.584 -0.463 0.000 1.163 56 A CA 1.663 53.390 52.037 -0.516 0.000 0.646 56 A CB -0.904 17.433 19.000 -1.105 0.000 0.806 56 A HN 1.063 nan 8.150 nan 0.000 0.448 57 H N -2.362 116.510 119.070 -0.329 0.000 2.563 57 H HA 0.029 4.586 4.556 0.001 0.000 0.272 57 H C 1.207 176.576 175.328 0.070 0.000 1.005 57 H CA 1.110 57.142 56.048 -0.026 0.000 1.171 57 H CB -0.614 29.229 29.762 0.134 0.000 1.351 57 H HN 0.386 nan 8.280 nan 0.000 0.602 58 c N 0.914 119.356 118.600 -0.264 0.000 2.697 58 c HA 0.080 4.651 4.570 0.001 0.000 0.267 58 c C 0.770 174.925 174.090 0.109 0.000 1.278 58 c CA -0.696 55.596 56.329 -0.062 0.000 1.708 58 c CB -2.049 40.390 42.510 -0.118 0.000 1.860 58 c HN 0.557 nan 8.230 nan 0.000 0.589 59 Y N 3.319 123.600 120.300 -0.032 0.000 2.904 59 Y HA 0.122 4.672 4.550 0.001 0.000 0.336 59 Y C 0.386 176.259 175.900 -0.045 0.000 1.263 59 Y CA 1.044 59.134 58.100 -0.018 0.000 1.547 59 Y CB 0.087 38.527 38.460 -0.034 0.000 1.272 59 Y HN 0.273 nan 8.280 nan 0.000 0.596 60 K N 3.246 122.995 120.400 -1.085 0.000 2.542 60 K HA 0.182 4.502 4.320 0.001 0.000 0.259 60 K C 0.403 176.380 176.600 -1.038 0.000 0.932 60 K CA -0.068 55.675 56.287 -0.905 0.000 0.820 60 K CB 2.030 34.125 32.500 -0.675 0.000 1.345 60 K HN 0.608 nan 8.250 nan 0.000 0.432 61 S N 0.781 116.091 115.700 -0.651 0.000 2.428 61 S HA -0.085 4.386 4.470 0.001 0.000 0.230 61 S C 0.846 175.326 174.600 -0.200 0.000 1.014 61 S CA 0.656 58.668 58.200 -0.313 0.000 0.957 61 S CB -0.062 63.084 63.200 -0.090 0.000 0.784 61 S HN 0.522 nan 8.310 nan 0.000 0.499 62 R N 0.902 121.271 120.500 -0.219 0.000 2.393 62 R HA 0.728 5.068 4.340 0.001 0.000 0.315 62 R C -1.581 174.637 176.300 -0.136 0.000 0.952 62 R CA -0.782 55.232 56.100 -0.143 0.000 0.842 62 R CB 0.324 30.552 30.300 -0.121 0.000 1.163 62 R HN 0.375 nan 8.270 nan 0.000 0.450 63 I N 3.268 123.798 120.570 -0.067 0.000 2.607 63 I HA 0.305 4.476 4.170 0.001 0.000 0.290 63 I C -0.860 175.256 176.117 -0.001 0.000 1.129 63 I CA -0.844 60.464 61.300 0.012 0.000 1.042 63 I CB 2.505 40.547 38.000 0.070 0.000 1.242 63 I HN 0.559 nan 8.210 nan 0.000 0.421 64 Q N 5.240 125.041 119.800 0.001 0.000 2.325 64 Q HA 0.542 4.883 4.340 0.001 0.000 0.262 64 Q C -1.589 174.372 176.000 -0.066 0.000 0.968 64 Q CA -0.653 55.123 55.803 -0.045 0.000 0.877 64 Q CB 2.198 30.883 28.738 -0.089 0.000 1.253 64 Q HN 0.528 nan 8.270 nan 0.000 0.448 65 V N 5.114 125.001 119.914 -0.045 0.000 2.432 65 V HA 0.385 4.506 4.120 0.001 0.000 0.275 65 V C -0.048 176.035 176.094 -0.019 0.000 1.043 65 V CA -0.297 61.979 62.300 -0.039 0.000 0.925 65 V CB 1.158 32.976 31.823 -0.009 0.000 0.985 65 V HN 0.728 nan 8.190 nan 0.000 0.466 66 R N 5.034 125.507 120.500 -0.046 0.000 2.337 66 R HA 0.611 4.951 4.340 0.001 0.000 0.319 66 R C -1.314 175.049 176.300 0.105 0.000 0.954 66 R CA -0.645 55.471 56.100 0.027 0.000 0.840 66 R CB 1.306 31.474 30.300 -0.220 0.000 1.164 66 R HN 0.467 nan 8.270 nan 0.000 0.472 70 E N -0.159 120.162 120.200 0.203 0.000 2.349 70 E HA 0.502 4.853 4.350 0.001 0.000 0.265 70 E C 0.433 177.287 176.600 0.423 0.000 1.064 70 E CA -0.281 56.260 56.400 0.234 0.000 0.886 70 E CB 2.148 31.887 29.700 0.066 0.000 1.036 70 E HN 0.363 nan 8.360 nan 0.000 0.413 71 H N 0.745 119.979 119.070 0.273 0.000 1.775 71 H HA 0.110 4.666 4.556 0.000 0.000 0.164 71 H C -0.300 175.235 175.328 0.346 0.000 0.968 71 H CA 0.029 56.263 56.048 0.309 0.000 1.007 71 H CB 0.432 30.277 29.762 0.139 0.000 0.967 71 H HN 0.303 nan 8.280 nan 0.000 0.327 72 N N 1.985 120.741 118.700 0.093 0.000 2.699 72 N HA 0.098 4.839 4.740 0.001 0.000 0.232 72 N C 0.848 176.312 175.510 -0.076 0.000 1.027 72 N CA -0.151 52.886 53.050 -0.022 0.000 0.920 72 N CB 0.235 38.730 38.487 0.013 0.000 1.148 72 N HN 0.623 nan 8.380 nan 0.000 0.509 73 I N -1.269 119.145 120.570 -0.260 0.000 3.164 73 I HA 0.033 4.204 4.170 0.001 0.000 0.278 73 I C -0.192 175.803 176.117 -0.203 0.000 1.320 73 I CA 0.850 61.925 61.300 -0.373 0.000 1.422 73 I CB 0.084 37.624 38.000 -0.767 0.000 1.066 73 I HN 0.066 nan 8.210 nan 0.000 0.503 74 D N 0.855 121.185 120.400 -0.116 0.000 2.398 74 D HA 0.302 4.943 4.640 0.001 0.000 0.210 74 D C -0.007 176.279 176.300 -0.022 0.000 1.094 74 D CA 0.400 54.361 54.000 -0.066 0.000 0.839 74 D CB 1.596 42.365 40.800 -0.053 0.000 0.963 74 D HN 0.218 nan 8.370 nan 0.000 0.506 75 V N 1.619 121.530 119.914 -0.004 0.000 2.711 75 V HA 0.195 4.315 4.120 0.001 0.000 0.304 75 V C -0.152 175.967 176.094 0.042 0.000 1.097 75 V CA -0.818 61.495 62.300 0.021 0.000 0.906 75 V CB 2.762 34.596 31.823 0.019 0.000 1.015 75 V HN -0.041 nan 8.190 nan 0.000 0.427 76 L N 4.056 125.306 121.223 0.045 0.000 2.534 76 L HA 0.186 4.527 4.340 0.001 0.000 0.271 76 L C 1.196 178.076 176.870 0.015 0.000 1.178 76 L CA 0.522 55.382 54.840 0.032 0.000 0.907 76 L CB 0.371 42.434 42.059 0.005 0.000 1.164 76 L HN 0.778 nan 8.230 nan 0.000 0.482 77 E N 2.062 122.272 120.200 0.017 0.000 2.389 77 E HA 0.118 4.468 4.350 0.001 0.000 0.199 77 E C 1.366 177.961 176.600 -0.007 0.000 0.978 77 E CA 0.540 56.951 56.400 0.019 0.000 0.912 77 E CB 0.495 30.227 29.700 0.052 0.000 0.907 77 E HN 1.000 nan 8.360 nan 0.000 0.494 78 G N 1.401 110.179 108.800 -0.037 0.000 2.184 78 G HA2 -0.249 3.712 3.960 0.001 0.000 0.206 78 G HA3 -0.249 3.712 3.960 0.001 0.000 0.206 78 G C 0.440 175.306 174.900 -0.057 0.000 0.995 78 G CA 0.207 45.274 45.100 -0.056 0.000 0.651 78 G HN 0.290 nan 8.290 nan 0.000 0.511 79 N N -0.057 118.617 118.700 -0.044 0.000 2.171 79 N HA 0.264 5.004 4.740 0.001 0.000 0.212 79 N C 0.028 175.515 175.510 -0.039 0.000 1.184 79 N CA -0.252 52.779 53.050 -0.031 0.000 0.888 79 N CB 0.578 39.064 38.487 -0.002 0.000 1.038 79 N HN 0.416 nan 8.380 nan 0.000 0.517 80 E N 1.198 121.346 120.200 -0.086 0.000 2.373 80 E HA 0.211 4.561 4.350 0.001 0.000 0.263 80 E C -0.427 176.051 176.600 -0.204 0.000 1.073 80 E CA 0.202 56.540 56.400 -0.103 0.000 0.894 80 E CB 0.774 30.385 29.700 -0.148 0.000 1.008 80 E HN 0.078 nan 8.360 nan 0.000 0.420 81 Q N 1.556 121.322 119.800 -0.058 0.000 2.303 81 Q HA 0.324 4.664 4.340 0.001 0.000 0.267 81 Q C -1.251 174.871 176.000 0.203 0.000 1.011 81 Q CA -0.558 55.227 55.803 -0.029 0.000 0.740 81 Q CB 1.010 29.759 28.738 0.018 0.000 1.250 81 Q HN 0.369 nan 8.270 nan 0.000 0.458 82 F N 3.662 123.600 119.950 -0.020 0.000 2.371 82 F HA 0.492 5.020 4.527 0.000 0.000 0.363 82 F C 0.146 175.931 175.800 -0.025 0.000 1.122 82 F CA -1.162 56.823 58.000 -0.025 0.000 1.129 82 F CB 0.371 39.354 39.000 -0.028 0.000 1.173 82 F HN 0.326 nan 8.300 nan 0.000 0.489 83 I N 3.241 123.904 120.570 0.154 0.000 2.498 83 I HA 0.289 4.460 4.170 0.001 0.000 0.290 83 I C -0.175 175.954 176.117 0.020 0.000 1.032 83 I CA -0.701 60.637 61.300 0.064 0.000 1.073 83 I CB 1.947 39.966 38.000 0.032 0.000 1.251 83 I HN 0.436 nan 8.210 nan 0.000 0.426 84 N N 3.104 121.806 118.700 0.003 0.000 2.503 84 N HA 0.454 5.194 4.740 0.001 0.000 0.267 84 N C -0.134 175.351 175.510 -0.042 0.000 1.214 84 N CA -0.477 52.561 53.050 -0.020 0.000 0.959 84 N CB 0.990 39.465 38.487 -0.019 0.000 1.142 84 N HN 0.711 nan 8.380 nan 0.000 0.455 85 A N 0.810 123.601 122.820 -0.047 0.000 2.401 85 A HA 0.450 4.770 4.320 0.001 0.000 0.259 85 A C 0.801 178.340 177.584 -0.075 0.000 1.103 85 A CA -0.254 51.742 52.037 -0.068 0.000 0.789 85 A CB 0.441 19.413 19.000 -0.047 0.000 1.035 85 A HN 0.838 nan 8.150 nan 0.000 0.491 86 A N 2.700 125.452 122.820 -0.114 0.000 1.956 86 A HA 0.300 4.620 4.320 0.001 0.000 0.212 86 A C 0.899 178.433 177.584 -0.083 0.000 1.188 86 A CA 0.899 52.876 52.037 -0.100 0.000 0.675 86 A CB 0.136 19.057 19.000 -0.132 0.000 0.845 86 A HN 0.721 nan 8.150 nan 0.000 0.455 87 K N -0.657 119.673 120.400 -0.116 0.000 2.502 87 K HA 0.697 5.017 4.320 0.001 0.000 0.257 87 K C -1.777 174.820 176.600 -0.005 0.000 0.938 87 K CA -0.310 55.949 56.287 -0.048 0.000 0.819 87 K CB 2.443 34.915 32.500 -0.046 0.000 1.333 87 K HN 0.168 nan 8.250 nan 0.000 0.434 88 I N 3.711 124.333 120.570 0.086 0.000 2.439 88 I HA 0.350 4.520 4.170 0.001 0.000 0.285 88 I C -0.931 175.295 176.117 0.182 0.000 1.021 88 I CA -0.829 60.564 61.300 0.154 0.000 1.091 88 I CB 1.388 39.515 38.000 0.212 0.000 1.242 88 I HN 0.351 nan 8.210 nan 0.000 0.439 89 I N 5.598 126.280 120.570 0.188 0.000 2.420 89 I HA 0.232 4.403 4.170 0.001 0.000 0.282 89 I C 0.502 176.674 176.117 0.093 0.000 1.019 89 I CA -0.369 61.013 61.300 0.136 0.000 1.130 89 I CB 1.568 39.668 38.000 0.166 0.000 1.262 89 I HN 0.529 nan 8.210 nan 0.000 0.454 90 T N 2.205 116.777 114.554 0.030 0.000 2.913 90 T HA 0.260 4.610 4.350 0.001 0.000 0.287 90 T C 0.277 175.006 174.700 0.048 0.000 1.008 90 T CA -0.463 61.639 62.100 0.004 0.000 1.067 90 T CB 1.371 70.179 68.868 -0.099 0.000 0.996 90 T HN 0.445 nan 8.240 nan 0.000 0.513 91 H N 4.195 123.274 119.070 0.014 0.000 3.004 91 H HA 0.082 4.638 4.556 0.001 0.000 0.316 91 H C -1.218 174.165 175.328 0.092 0.000 1.014 91 H CA -1.496 54.586 56.048 0.057 0.000 1.454 91 H CB 1.234 31.045 29.762 0.081 0.000 1.472 91 H HN 0.508 nan 8.280 nan 0.000 0.571 92 P HA -0.149 nan 4.420 nan 0.000 0.218 92 P C 0.190 177.598 177.300 0.181 0.000 1.146 92 P CA 1.383 64.509 63.100 0.044 0.000 0.813 92 P CB 0.303 31.965 31.700 -0.063 0.000 0.778 93 N N -1.520 117.424 118.700 0.406 0.000 2.270 93 N HA 0.051 4.791 4.740 0.001 0.000 0.198 93 N C 0.113 175.754 175.510 0.220 0.000 1.117 93 N CA -0.564 52.657 53.050 0.284 0.000 0.845 93 N CB -0.294 38.356 38.487 0.271 0.000 0.980 93 N HN 0.049 nan 8.380 nan 0.000 0.486 94 F N 2.584 122.621 119.950 0.145 0.000 2.602 94 F HA 0.022 4.550 4.527 0.001 0.000 0.385 94 F C 0.282 176.105 175.800 0.039 0.000 1.063 94 F CA -0.381 57.658 58.000 0.065 0.000 1.233 94 F CB 0.202 39.251 39.000 0.082 0.000 1.067 94 F HN -0.033 nan 8.300 nan 0.000 0.564 95 N N 4.686 122.948 118.700 -0.729 0.000 2.511 95 N HA 0.220 4.960 4.740 0.001 0.000 0.249 95 N C 0.926 175.861 175.510 -0.958 0.000 0.971 95 N CA 0.276 52.935 53.050 -0.652 0.000 0.938 95 N CB 1.497 39.810 38.487 -0.291 0.000 1.131 95 N HN 0.876 nan 8.380 nan 0.000 0.505 96 G N 3.113 111.381 108.800 -0.887 0.000 2.470 96 G HA2 -0.282 3.678 3.960 0.001 0.000 0.220 96 G HA3 -0.282 3.678 3.960 0.001 0.000 0.220 96 G C 1.302 176.069 174.900 -0.222 0.000 1.121 96 G CA 0.572 45.365 45.100 -0.511 0.000 0.766 96 G HN 0.621 nan 8.290 nan 0.000 0.553 97 N N 0.583 119.160 118.700 -0.205 0.000 2.220 97 N HA -0.100 4.640 4.740 0.001 0.000 0.182 97 N C 2.253 177.704 175.510 -0.098 0.000 1.023 97 N CA 2.155 55.137 53.050 -0.114 0.000 0.856 97 N CB -0.322 38.108 38.487 -0.094 0.000 0.997 97 N HN 0.188 nan 8.380 nan 0.000 0.429 98 T N -2.436 112.045 114.554 -0.121 0.000 3.057 98 T HA 0.203 4.553 4.350 0.001 0.000 0.254 98 T C 0.812 175.476 174.700 -0.060 0.000 1.094 98 T CA -0.025 62.027 62.100 -0.079 0.000 1.088 98 T CB 0.119 68.943 68.868 -0.073 0.000 0.934 98 T HN 0.110 nan 8.240 nan 0.000 0.497 99 L N 0.928 122.096 121.223 -0.092 0.000 4.560 99 L HA -0.128 4.212 4.340 0.001 0.000 0.415 99 L C -0.064 176.864 176.870 0.096 0.000 1.123 99 L CA 0.605 55.475 54.840 0.050 0.000 0.991 99 L CB -2.719 39.383 42.059 0.072 0.000 2.127 99 L HN 0.524 nan 8.230 nan 0.000 0.765 100 D N 0.799 121.196 120.400 -0.006 0.000 2.389 100 D HA 0.293 4.933 4.640 0.001 0.000 0.247 100 D C 0.988 177.330 176.300 0.071 0.000 1.128 100 D CA 0.892 54.898 54.000 0.011 0.000 0.884 100 D CB 0.243 41.022 40.800 -0.036 0.000 1.194 100 D HN 0.357 nan 8.370 nan 0.000 0.441 101 N N 1.711 120.430 118.700 0.032 0.000 2.780 101 N HA -0.214 4.527 4.740 0.001 0.000 0.248 101 N C -1.216 174.398 175.510 0.173 0.000 1.102 101 N CA 0.429 53.449 53.050 -0.050 0.000 0.697 101 N CB -0.831 37.522 38.487 -0.223 0.000 1.028 101 N HN 0.400 nan 8.380 nan 0.000 0.554 102 D N 1.190 121.719 120.400 0.214 0.000 2.545 102 D HA 0.223 4.863 4.640 0.001 0.000 0.227 102 D C -0.526 175.794 176.300 0.033 0.000 1.150 102 D CA 0.195 54.302 54.000 0.177 0.000 1.046 102 D CB 0.048 41.012 40.800 0.273 0.000 1.098 102 D HN 0.311 nan 8.370 nan 0.000 0.502 103 I N 2.847 123.412 120.570 -0.010 0.000 2.722 103 I HA 0.462 4.632 4.170 0.001 0.000 0.295 103 I C -1.779 174.349 176.117 0.019 0.000 1.161 103 I CA -0.877 60.432 61.300 0.015 0.000 1.032 103 I CB 1.933 39.963 38.000 0.049 0.000 1.244 103 I HN 0.273 nan 8.210 nan 0.000 0.421 104 M N 7.931 127.545 119.600 0.023 0.000 2.371 104 M HA 0.519 4.999 4.480 0.001 0.000 0.287 104 M C -2.275 174.085 176.300 0.101 0.000 1.149 104 M CA -0.618 54.712 55.300 0.050 0.000 0.929 104 M CB 2.403 35.014 32.600 0.018 0.000 1.683 104 M HN 0.480 nan 8.290 nan 0.000 0.470 105 L N 5.032 126.348 121.223 0.156 0.000 2.325 105 L HA 0.644 4.985 4.340 0.001 0.000 0.278 105 L C -0.907 176.161 176.870 0.330 0.000 1.023 105 L CA -0.957 54.044 54.840 0.269 0.000 0.811 105 L CB 1.974 44.200 42.059 0.277 0.000 1.249 105 L HN 0.609 nan 8.230 nan 0.000 0.431 106 I N 3.061 123.822 120.570 0.318 0.000 2.447 106 I HA 0.311 4.482 4.170 0.001 0.000 0.287 106 I C -0.180 175.848 176.117 -0.148 0.000 1.023 106 I CA -0.552 60.811 61.300 0.105 0.000 1.083 106 I CB 1.801 39.832 38.000 0.050 0.000 1.245 106 I HN 0.583 nan 8.210 nan 0.000 0.434 107 K N 6.875 126.937 120.400 -0.564 0.000 2.201 107 K HA 0.567 4.887 4.320 0.001 0.000 0.278 107 K C -0.780 175.505 176.600 -0.526 0.000 1.027 107 K CA -0.564 55.044 56.287 -1.132 0.000 0.909 107 K CB 1.156 32.786 32.500 -1.449 0.000 1.062 107 K HN 0.514 nan 8.250 nan 0.000 0.465 108 L N 3.109 124.073 121.223 -0.432 0.000 2.395 108 L HA 0.088 4.428 4.340 0.001 0.000 0.269 108 L C 1.689 178.442 176.870 -0.196 0.000 1.133 108 L CA -0.335 54.371 54.840 -0.222 0.000 0.812 108 L CB 1.451 43.426 42.059 -0.140 0.000 1.125 108 L HN 0.836 nan 8.230 nan 0.000 0.452 109 S N -0.149 115.478 115.700 -0.121 0.000 2.481 109 S HA -0.040 4.430 4.470 0.001 0.000 0.231 109 S C 0.626 175.185 174.600 -0.070 0.000 0.996 109 S CA 0.330 58.475 58.200 -0.091 0.000 0.942 109 S CB -0.184 62.981 63.200 -0.059 0.000 0.768 109 S HN 0.741 nan 8.310 nan 0.000 0.520 110 S N 0.165 115.827 115.700 -0.063 0.000 2.536 110 S HA 0.672 5.143 4.470 0.001 0.000 0.271 110 S C -3.527 171.051 174.600 -0.038 0.000 1.134 110 S CA -1.643 56.533 58.200 -0.040 0.000 0.897 110 S CB 1.322 64.509 63.200 -0.022 0.000 1.094 110 S HN -0.008 nan 8.310 nan 0.000 0.473 111 P HA 0.323 nan 4.420 nan 0.000 0.266 111 P C -0.650 176.651 177.300 0.002 0.000 1.195 111 P CA 0.015 63.110 63.100 -0.008 0.000 0.768 111 P CB 0.275 31.979 31.700 0.006 0.000 0.838 112 A N 2.922 125.750 122.820 0.014 0.000 2.363 112 A HA 0.394 4.714 4.320 0.001 0.000 0.270 112 A C 0.181 177.781 177.584 0.026 0.000 1.121 112 A CA -0.082 51.970 52.037 0.024 0.000 0.800 112 A CB -0.198 18.825 19.000 0.039 0.000 1.052 112 A HN 0.484 nan 8.150 nan 0.000 0.493 113 T N 4.023 118.589 114.554 0.020 0.000 2.761 113 T HA 0.393 4.744 4.350 0.001 0.000 0.296 113 T C 0.140 174.855 174.700 0.024 0.000 0.934 113 T CA 0.092 62.203 62.100 0.018 0.000 1.091 113 T CB -0.141 68.732 68.868 0.008 0.000 0.896 113 T HN 0.416 nan 8.240 nan 0.000 0.515 114 L N 4.982 126.223 121.223 0.029 0.000 2.331 114 L HA 0.472 4.812 4.340 0.001 0.000 0.278 114 L C 0.615 177.500 176.870 0.025 0.000 1.106 114 L CA -0.577 54.283 54.840 0.034 0.000 0.824 114 L CB 0.262 42.346 42.059 0.041 0.000 1.142 114 L HN 0.788 nan 8.230 nan 0.000 0.443 115 N N -0.469 118.246 118.700 0.025 0.000 3.633 115 N HA 0.151 4.892 4.740 0.001 0.000 0.344 115 N C 0.417 175.938 175.510 0.018 0.000 1.627 115 N CA -0.154 52.906 53.050 0.017 0.000 0.754 115 N CB 0.164 38.657 38.487 0.010 0.000 2.450 115 N HN 0.293 nan 8.380 nan 0.000 0.592 116 S N -1.032 114.674 115.700 0.010 0.000 2.428 116 S HA 0.020 4.490 4.470 0.001 0.000 0.230 116 S C 1.307 175.909 174.600 0.003 0.000 1.014 116 S CA 0.634 58.838 58.200 0.007 0.000 0.957 116 S CB -0.296 62.904 63.200 -0.000 0.000 0.784 116 S HN 0.484 nan 8.310 nan 0.000 0.499 117 R N 0.514 121.016 120.500 0.004 0.000 2.280 117 R HA 0.421 4.761 4.340 0.001 0.000 0.195 117 R C -0.466 175.843 176.300 0.015 0.000 0.935 117 R CA 0.197 56.298 56.100 0.002 0.000 1.033 117 R CB 0.253 30.555 30.300 0.005 0.000 0.964 117 R HN 0.338 nan 8.270 nan 0.000 0.489 118 V N 0.399 120.328 119.914 0.026 0.000 2.447 118 V HA 0.789 4.909 4.120 0.001 0.000 0.292 118 V C -0.728 175.400 176.094 0.057 0.000 1.021 118 V CA -0.927 61.399 62.300 0.044 0.000 0.850 118 V CB 1.358 33.209 31.823 0.046 0.000 1.005 118 V HN 0.198 nan 8.190 nan 0.000 0.426 119 A N 3.163 126.031 122.820 0.081 0.000 2.566 119 A HA 0.978 5.299 4.320 0.001 0.000 0.292 119 A C -0.023 177.652 177.584 0.152 0.000 1.112 119 A CA -0.348 51.750 52.037 0.102 0.000 0.707 119 A CB 1.966 21.026 19.000 0.099 0.000 1.302 119 A HN 0.836 nan 8.150 nan 0.000 0.409 120 T N -1.591 113.039 114.554 0.128 0.000 2.874 120 T HA 0.592 4.942 4.350 0.001 0.000 0.281 120 T C -0.140 174.623 174.700 0.105 0.000 0.994 120 T CA -0.471 61.702 62.100 0.123 0.000 1.015 120 T CB 1.311 70.228 68.868 0.081 0.000 1.028 120 T HN 1.615 nan 8.240 nan 0.000 0.523 121 V N 1.069 120.996 119.914 0.022 0.000 2.628 121 V HA 0.570 4.690 4.120 0.001 0.000 0.306 121 V C 0.035 176.068 176.094 -0.101 0.000 1.045 121 V CA -0.640 61.569 62.300 -0.151 0.000 0.905 121 V CB 2.022 33.526 31.823 -0.531 0.000 0.997 121 V HN 1.168 nan 8.190 nan 0.000 0.436 122 S N 6.141 121.781 115.700 -0.099 0.000 2.576 122 S HA 0.493 4.964 4.470 0.001 0.000 0.276 122 S C -0.139 174.418 174.600 -0.072 0.000 1.339 122 S CA -0.367 57.796 58.200 -0.062 0.000 1.039 122 S CB 0.726 63.898 63.200 -0.046 0.000 0.902 122 S HN 0.624 nan 8.310 nan 0.000 0.516 123 L N 3.663 124.857 121.223 -0.048 0.000 2.439 123 L HA 0.345 4.686 4.340 0.001 0.000 0.261 123 L C -1.595 175.251 176.870 -0.041 0.000 1.153 123 L CA -1.832 52.981 54.840 -0.045 0.000 0.808 123 L CB -0.038 42.000 42.059 -0.036 0.000 1.126 123 L HN 0.439 nan 8.230 nan 0.000 0.460 124 P HA 0.160 nan 4.420 nan 0.000 0.268 124 P C -0.762 176.525 177.300 -0.023 0.000 1.204 124 P CA -0.090 62.992 63.100 -0.030 0.000 0.768 124 P CB 0.834 32.518 31.700 -0.026 0.000 0.842 128 C N 1.898 121.193 119.300 -0.008 0.000 2.649 128 C HA 0.812 5.272 4.460 0.001 0.000 0.377 128 C C 1.441 176.427 174.990 -0.007 0.000 1.321 128 C CA 0.303 59.317 59.018 -0.008 0.000 2.368 128 C CB -0.073 27.664 27.740 -0.006 0.000 2.597 128 C HN 1.119 nan 8.230 nan 0.000 0.678 129 A N 1.432 124.248 122.820 -0.006 0.000 2.310 129 A HA 0.659 4.979 4.320 0.001 0.000 0.299 129 A C 0.352 177.934 177.584 -0.003 0.000 1.147 129 A CA 0.011 52.045 52.037 -0.005 0.000 0.818 129 A CB 0.239 19.236 19.000 -0.005 0.000 1.096 129 A HN 1.267 nan 8.150 nan 0.000 0.495 133 G N 0.619 109.422 108.800 0.004 0.000 2.195 133 G HA2 -0.093 3.867 3.960 0.001 0.000 0.246 133 G HA3 -0.093 3.867 3.960 0.001 0.000 0.246 133 G C 0.483 175.386 174.900 0.006 0.000 0.984 133 G CA 0.572 45.675 45.100 0.005 0.000 0.633 133 G HN 1.710 nan 8.290 nan 0.000 0.525 134 T N 1.537 116.094 114.554 0.005 0.000 2.829 134 T HA 0.368 4.719 4.350 0.001 0.000 0.293 134 T C 0.427 175.132 174.700 0.009 0.000 0.970 134 T CA 0.579 62.682 62.100 0.006 0.000 1.168 134 T CB 1.273 70.143 68.868 0.003 0.000 0.911 134 T HN 0.475 nan 8.240 nan 0.000 0.535 135 E N 2.059 122.266 120.200 0.012 0.000 2.360 135 E HA 0.279 4.629 4.350 0.001 0.000 0.269 135 E C -0.695 175.916 176.600 0.020 0.000 1.022 135 E CA -0.564 55.847 56.400 0.017 0.000 0.887 135 E CB 0.373 30.085 29.700 0.020 0.000 0.990 135 E HN 0.658 nan 8.360 nan 0.000 0.426 136 C N 3.415 122.729 119.300 0.024 0.000 3.044 136 C HA 0.548 5.008 4.460 0.001 0.000 0.315 136 C C -0.979 174.034 174.990 0.038 0.000 1.320 136 C CA -0.968 58.065 59.018 0.025 0.000 1.582 136 C CB 1.051 28.800 27.740 0.016 0.000 2.039 136 C HN 0.751 nan 8.230 nan 0.000 0.466 137 L N 2.137 123.386 121.223 0.044 0.000 2.319 137 L HA 0.718 5.058 4.340 0.001 0.000 0.281 137 L C -0.857 176.034 176.870 0.035 0.000 1.005 137 L CA -0.021 54.850 54.840 0.051 0.000 0.828 137 L CB 0.393 42.502 42.059 0.082 0.000 1.227 137 L HN 0.580 nan 8.230 nan 0.000 0.415 138 I N 4.143 124.712 120.570 -0.000 0.000 2.412 138 I HA 0.645 4.816 4.170 0.001 0.000 0.296 138 I C -0.131 175.935 176.117 -0.086 0.000 0.987 138 I CA -0.330 60.958 61.300 -0.020 0.000 1.180 138 I CB 1.900 39.889 38.000 -0.018 0.000 1.340 138 I HN 0.743 nan 8.210 nan 0.000 0.455 139 S N 3.190 118.831 115.700 -0.098 0.000 2.588 139 S HA 1.011 5.481 4.470 0.001 0.000 0.275 139 S C -0.503 173.956 174.600 -0.235 0.000 1.130 139 S CA -0.743 57.328 58.200 -0.216 0.000 0.855 139 S CB 2.430 65.480 63.200 -0.250 0.000 1.116 139 S HN 1.161 nan 8.310 nan 0.000 0.472 140 G N -0.363 108.193 108.800 -0.407 0.000 2.328 140 G HA2 0.360 4.321 3.960 0.001 0.000 0.299 140 G HA3 0.360 4.321 3.960 0.001 0.000 0.299 140 G C -1.360 173.266 174.900 -0.457 0.000 1.435 140 G CA -0.835 44.051 45.100 -0.356 0.000 0.865 140 G HN 0.646 nan 8.290 nan 0.000 0.601 141 W N 1.243 122.446 121.300 -0.162 0.000 3.067 141 W HA 0.392 5.052 4.660 0.000 0.000 0.417 141 W C 1.106 177.549 176.519 -0.126 0.000 1.029 141 W CA -0.102 57.088 57.345 -0.258 0.000 1.992 141 W CB 0.877 29.973 29.460 -0.607 0.000 1.122 141 W HN 0.838 nan 8.180 nan 0.000 0.681 142 G N 1.121 110.003 108.800 0.137 0.000 2.611 142 G HA2 -0.101 3.859 3.960 0.001 0.000 0.273 142 G HA3 -0.101 3.859 3.960 0.001 0.000 0.273 142 G C 0.154 175.103 174.900 0.083 0.000 1.305 142 G CA -0.433 44.753 45.100 0.143 0.000 1.010 142 G HN -0.067 nan 8.290 nan 0.000 0.509 143 N N -0.347 118.400 118.700 0.079 0.000 2.359 143 N HA -0.044 4.696 4.740 0.001 0.000 0.261 143 N C 1.555 177.084 175.510 0.032 0.000 1.267 143 N CA 0.797 53.879 53.050 0.054 0.000 0.864 143 N CB 0.932 39.451 38.487 0.053 0.000 1.063 143 N HN 0.503 nan 8.380 nan 0.000 0.474 144 T N -0.326 114.241 114.554 0.023 0.000 3.060 144 T HA 0.220 4.571 4.350 0.001 0.000 0.249 144 T C 0.482 175.190 174.700 0.013 0.000 1.079 144 T CA 0.266 62.372 62.100 0.010 0.000 1.013 144 T CB 0.448 69.318 68.868 0.002 0.000 0.975 144 T HN 0.221 nan 8.240 nan 0.000 0.518 145 K N 0.000 120.411 120.400 0.019 0.000 2.780 145 K HA 0.000 4.320 4.320 0.001 0.000 0.191 145 K CA 0.000 56.298 56.287 0.018 0.000 0.838 145 K CB 0.000 32.511 32.500 0.018 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543