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 1hrt_1_I DATA FIRST_RESID 1 DATA SEQUENCE VVYTDcTESG QNLcLcEGSN VcGQGNKcIL GSDGEKNQcV TGEGTPKPQS DATA SEQUENCE HNDGDFEEIP EEYLQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.879 176.094 -0.358 0.000 1.182 1 V CA 0.000 62.112 62.300 -0.313 0.000 1.235 1 V CB 0.000 31.527 31.823 -0.493 0.000 1.184 2 V N 2.307 122.077 119.914 -0.240 0.000 2.481 2 V HA 0.557 4.676 4.120 -0.001 0.000 0.286 2 V C -1.148 174.873 176.094 -0.122 0.000 1.042 2 V CA -0.352 61.876 62.300 -0.121 0.000 0.928 2 V CB 1.549 33.354 31.823 -0.031 0.000 0.986 2 V HN 0.728 nan 8.190 nan 0.000 0.462 3 Y N 2.722 123.026 120.300 0.006 0.000 2.360 3 Y HA 0.679 5.230 4.550 0.001 0.000 0.337 3 Y C 0.689 176.591 175.900 0.004 0.000 1.039 3 Y CA -0.758 57.345 58.100 0.006 0.000 1.109 3 Y CB 1.831 40.295 38.460 0.006 0.000 1.201 3 Y HN 0.711 nan 8.280 nan 0.000 0.458 4 T N -2.044 112.606 114.554 0.161 0.000 2.864 4 T HA 0.429 4.779 4.350 -0.001 0.000 0.289 4 T C -0.879 173.863 174.700 0.069 0.000 1.082 4 T CA -1.260 60.892 62.100 0.087 0.000 1.009 4 T CB 1.308 70.205 68.868 0.049 0.000 1.234 4 T HN 0.364 nan 8.240 nan 0.000 0.526 5 D N 0.517 120.942 120.400 0.042 0.000 2.488 5 D HA 0.252 4.891 4.640 -0.001 0.000 0.238 5 D C 0.004 176.322 176.300 0.031 0.000 1.138 5 D CA 0.243 54.261 54.000 0.030 0.000 0.873 5 D CB 0.067 40.878 40.800 0.019 0.000 1.183 5 D HN 0.651 nan 8.370 nan 0.000 0.458 6 c N 2.357 120.973 118.600 0.027 0.000 2.627 6 c HA 0.150 4.719 4.570 -0.001 0.000 0.404 6 c C 2.020 176.122 174.090 0.019 0.000 1.340 6 c CA -0.305 56.038 56.329 0.025 0.000 1.758 6 c CB -0.522 41.999 42.510 0.018 0.000 2.501 6 c HN 0.765 nan 8.230 nan 0.000 0.588 7 T N -0.792 113.775 114.554 0.021 0.000 3.037 7 T HA 0.098 4.447 4.350 -0.001 0.000 0.252 7 T C 0.204 174.913 174.700 0.015 0.000 1.073 7 T CA 0.445 62.555 62.100 0.017 0.000 1.091 7 T CB 0.335 69.214 68.868 0.018 0.000 0.935 7 T HN 0.694 nan 8.240 nan 0.000 0.488 8 E N 0.833 121.042 120.200 0.016 0.000 2.312 8 E HA 0.598 4.947 4.350 -0.001 0.000 0.267 8 E C -0.880 175.727 176.600 0.012 0.000 0.894 8 E CA -0.600 55.808 56.400 0.013 0.000 0.773 8 E CB 2.149 31.858 29.700 0.014 0.000 1.241 8 E HN 0.215 nan 8.360 nan 0.000 0.432 9 S N 0.559 116.265 115.700 0.010 0.000 2.589 9 S HA 0.455 4.925 4.470 -0.001 0.000 0.265 9 S C 1.119 175.725 174.600 0.009 0.000 1.342 9 S CA 0.133 58.338 58.200 0.008 0.000 1.005 9 S CB 0.891 64.095 63.200 0.006 0.000 0.909 9 S HN 0.948 nan 8.310 nan 0.000 0.555 10 G N 0.144 108.949 108.800 0.008 0.000 2.363 10 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.238 10 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.238 10 G C -0.019 174.888 174.900 0.012 0.000 1.062 10 G CA 0.095 45.200 45.100 0.009 0.000 0.629 10 G HN 0.686 nan 8.290 nan 0.000 0.514 11 Q N 1.047 120.855 119.800 0.015 0.000 2.269 11 Q HA 0.153 4.492 4.340 -0.001 0.000 0.300 11 Q C 1.395 177.407 176.000 0.021 0.000 1.070 11 Q CA 0.575 56.390 55.803 0.020 0.000 0.957 11 Q CB 0.396 29.149 28.738 0.024 0.000 1.131 11 Q HN 0.638 nan 8.270 nan 0.000 0.377 12 N N 2.689 121.405 118.700 0.026 0.000 2.105 12 N HA -0.093 4.647 4.740 -0.001 0.000 0.190 12 N C 0.015 175.546 175.510 0.036 0.000 1.066 12 N CA 0.564 53.631 53.050 0.028 0.000 0.861 12 N CB 0.180 38.686 38.487 0.032 0.000 1.048 12 N HN 0.412 nan 8.380 nan 0.000 0.442 13 L N 2.058 123.320 121.223 0.064 0.000 2.536 13 L HA 0.291 4.630 4.340 -0.001 0.000 0.242 13 L C -0.278 176.675 176.870 0.140 0.000 1.280 13 L CA -0.790 54.114 54.840 0.106 0.000 1.221 13 L CB -0.160 42.000 42.059 0.168 0.000 1.449 13 L HN 0.405 nan 8.230 nan 0.000 0.405 14 c N -1.874 116.765 118.600 0.065 0.000 3.108 14 c HA 0.555 5.124 4.570 -0.001 0.000 0.321 14 c C 0.287 174.385 174.090 0.012 0.000 1.357 14 c CA -1.367 55.005 56.329 0.072 0.000 1.562 14 c CB 1.118 43.665 42.510 0.061 0.000 2.003 14 c HN 0.321 nan 8.230 nan 0.000 0.460 15 L N 2.264 123.503 121.223 0.027 0.000 2.448 15 L HA 0.150 4.490 4.340 -0.001 0.000 0.278 15 L C 1.008 177.875 176.870 -0.004 0.000 1.201 15 L CA -0.024 54.815 54.840 -0.002 0.000 1.036 15 L CB 0.156 42.225 42.059 0.018 0.000 1.325 15 L HN 1.041 nan 8.230 nan 0.000 0.441 16 c N 2.578 121.168 118.600 -0.018 0.000 2.823 16 c HA 0.035 4.604 4.570 -0.001 0.000 0.284 16 c C 1.493 175.574 174.090 -0.014 0.000 1.358 16 c CA 0.102 56.424 56.329 -0.013 0.000 1.697 16 c CB 0.077 42.578 42.510 -0.015 0.000 2.137 16 c HN 0.681 nan 8.230 nan 0.000 0.564 17 E N 0.657 120.844 120.200 -0.021 0.000 1.964 17 E HA 0.432 4.782 4.350 -0.001 0.000 0.264 17 E C 0.620 177.209 176.600 -0.018 0.000 1.120 17 E CA 0.492 56.881 56.400 -0.018 0.000 1.061 17 E CB -0.158 29.530 29.700 -0.019 0.000 1.190 17 E HN 0.793 nan 8.360 nan 0.000 0.459 18 G N 1.549 110.341 108.800 -0.013 0.000 2.503 18 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.235 18 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.235 18 G C 0.221 175.114 174.900 -0.012 0.000 1.179 18 G CA -0.220 44.873 45.100 -0.011 0.000 0.944 18 G HN 0.361 nan 8.290 nan 0.000 0.580 19 S N 2.138 117.830 115.700 -0.013 0.000 2.596 19 S HA 0.406 4.875 4.470 -0.001 0.000 0.248 19 S C -0.065 174.516 174.600 -0.033 0.000 1.162 19 S CA -0.293 57.899 58.200 -0.013 0.000 1.185 19 S CB -0.152 63.045 63.200 -0.004 0.000 0.833 19 S HN 0.562 nan 8.310 nan 0.000 0.472 20 N N 1.609 120.281 118.700 -0.046 0.000 2.483 20 N HA 0.223 4.963 4.740 -0.001 0.000 0.267 20 N C -0.461 174.982 175.510 -0.112 0.000 0.998 20 N CA -0.434 52.569 53.050 -0.078 0.000 0.918 20 N CB 1.778 40.230 38.487 -0.060 0.000 1.215 20 N HN 0.157 nan 8.380 nan 0.000 0.500 21 V N 1.565 121.355 119.914 -0.206 0.000 2.843 21 V HA -0.097 4.022 4.120 -0.001 0.000 0.305 21 V C 0.125 176.113 176.094 -0.176 0.000 1.120 21 V CA 0.037 62.162 62.300 -0.292 0.000 1.254 21 V CB 0.359 31.762 31.823 -0.701 0.000 0.901 21 V HN 0.833 nan 8.190 nan 0.000 0.503 22 c N 7.770 126.301 118.600 -0.115 0.000 2.239 22 c HA 0.778 5.347 4.570 -0.001 0.000 0.323 22 c C 0.924 174.981 174.090 -0.055 0.000 1.205 22 c CA -0.308 55.983 56.329 -0.064 0.000 1.584 22 c CB -0.940 41.550 42.510 -0.033 0.000 2.201 22 c HN 1.209 nan 8.230 nan 0.000 0.475 23 G N 4.475 113.241 108.800 -0.058 0.000 2.683 23 G HA2 0.283 4.242 3.960 -0.001 0.000 0.260 23 G HA3 0.283 4.242 3.960 -0.001 0.000 0.260 23 G C -0.323 174.575 174.900 -0.002 0.000 1.238 23 G CA -0.312 44.770 45.100 -0.030 0.000 0.934 23 G HN 0.889 nan 8.290 nan 0.000 0.534 24 Q N -0.600 119.208 119.800 0.013 0.000 2.364 24 Q HA 0.363 4.702 4.340 -0.001 0.000 0.267 24 Q C 1.114 177.119 176.000 0.008 0.000 0.999 24 Q CA 0.893 56.706 55.803 0.017 0.000 0.886 24 Q CB 0.969 29.721 28.738 0.024 0.000 1.243 24 Q HN 1.203 nan 8.270 nan 0.000 0.415 25 G N 2.315 111.120 108.800 0.008 0.000 2.175 25 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.244 25 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.244 25 G C -0.189 174.711 174.900 0.001 0.000 0.982 25 G CA 0.028 45.130 45.100 0.004 0.000 0.641 25 G HN 0.588 nan 8.290 nan 0.000 0.527 26 N N 0.130 118.830 118.700 0.001 0.000 2.272 26 N HA 0.651 5.391 4.740 -0.001 0.000 0.305 26 N C -0.633 174.878 175.510 0.001 0.000 1.103 26 N CA -0.663 52.386 53.050 -0.002 0.000 0.791 26 N CB 1.424 39.906 38.487 -0.009 0.000 1.356 26 N HN 0.524 nan 8.380 nan 0.000 0.486 27 K N -0.802 119.599 120.400 0.000 0.000 2.426 27 K HA 0.559 4.879 4.320 -0.001 0.000 0.254 27 K C -1.182 175.418 176.600 0.001 0.000 0.936 27 K CA -0.689 55.600 56.287 0.003 0.000 0.801 27 K CB 1.519 34.021 32.500 0.004 0.000 1.139 27 K HN 0.366 nan 8.250 nan 0.000 0.424 28 c N 4.972 123.574 118.600 0.003 0.000 2.464 28 c HA 0.356 4.926 4.570 -0.001 0.000 0.370 28 c C 0.231 174.323 174.090 0.003 0.000 1.267 28 c CA -0.608 55.722 56.329 0.002 0.000 1.781 28 c CB -1.344 41.168 42.510 0.004 0.000 2.431 28 c HN 0.857 nan 8.230 nan 0.000 0.556 29 I N 7.725 128.295 120.570 0.001 0.000 2.287 29 I HA 0.169 4.338 4.170 -0.001 0.000 0.290 29 I C 0.042 176.160 176.117 0.002 0.000 1.069 29 I CA -0.225 61.076 61.300 0.002 0.000 1.237 29 I CB 0.445 38.445 38.000 0.000 0.000 1.418 29 I HN 0.425 nan 8.210 nan 0.000 0.481 30 L N 6.223 127.447 121.223 0.003 0.000 2.562 30 L HA 0.145 4.485 4.340 -0.001 0.000 0.271 30 L C 1.048 177.919 176.870 0.002 0.000 1.167 30 L CA 0.549 55.391 54.840 0.003 0.000 0.917 30 L CB 0.135 42.197 42.059 0.005 0.000 1.187 30 L HN 0.579 nan 8.230 nan 0.000 0.482 31 G N 3.525 112.326 108.800 0.001 0.000 2.483 31 G HA2 0.277 4.236 3.960 -0.001 0.000 0.248 31 G HA3 0.277 4.236 3.960 -0.001 0.000 0.248 31 G C 0.462 175.362 174.900 0.001 0.000 1.248 31 G CA -0.342 44.759 45.100 0.001 0.000 0.838 31 G HN 0.690 nan 8.290 nan 0.000 0.566 32 S N -0.372 115.329 115.700 0.001 0.000 2.484 32 S HA 0.114 4.584 4.470 -0.001 0.000 0.256 32 S C 0.522 175.123 174.600 0.001 0.000 1.223 32 S CA -0.460 57.741 58.200 0.002 0.000 1.002 32 S CB 0.213 63.414 63.200 0.002 0.000 1.043 32 S HN 0.630 nan 8.310 nan 0.000 0.517 33 D N 1.217 121.618 120.400 0.001 0.000 2.472 33 D HA 0.197 4.837 4.640 -0.001 0.000 0.248 33 D C 0.916 177.217 176.300 0.001 0.000 1.174 33 D CA 0.949 54.950 54.000 0.001 0.000 0.883 33 D CB 0.309 41.109 40.800 0.001 0.000 1.149 33 D HN 0.856 nan 8.370 nan 0.000 0.488 34 G N 3.200 112.001 108.800 0.000 0.000 2.321 34 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.287 34 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.287 34 G C 0.170 175.070 174.900 -0.000 0.000 1.018 34 G CA 0.513 45.613 45.100 0.000 0.000 0.855 34 G HN 0.567 nan 8.290 nan 0.000 0.507 35 E N -0.539 119.661 120.200 -0.000 0.000 2.277 35 E HA 0.531 4.880 4.350 -0.001 0.000 0.266 35 E C 0.195 176.794 176.600 -0.001 0.000 0.901 35 E CA -0.917 55.483 56.400 -0.000 0.000 0.782 35 E CB 1.316 31.016 29.700 -0.000 0.000 1.228 35 E HN 0.259 nan 8.360 nan 0.000 0.424 36 K N 1.803 122.203 120.400 -0.001 0.000 2.174 36 K HA 0.287 4.606 4.320 -0.001 0.000 0.275 36 K C -0.412 176.187 176.600 -0.002 0.000 1.015 36 K CA -0.701 55.585 56.287 -0.002 0.000 0.933 36 K CB 0.564 33.062 32.500 -0.003 0.000 1.025 36 K HN 0.354 nan 8.250 nan 0.000 0.463 37 N N 2.657 121.356 118.700 -0.002 0.000 2.441 37 N HA -0.052 4.688 4.740 -0.001 0.000 0.251 37 N C -0.719 174.789 175.510 -0.004 0.000 1.242 37 N CA 0.315 53.363 53.050 -0.003 0.000 0.898 37 N CB 0.437 38.922 38.487 -0.003 0.000 1.100 37 N HN 0.414 nan 8.380 nan 0.000 0.443 38 Q N -0.053 119.744 119.800 -0.004 0.000 2.309 38 Q HA 0.311 4.651 4.340 -0.001 0.000 0.254 38 Q C -1.376 174.621 176.000 -0.006 0.000 0.938 38 Q CA -0.720 55.080 55.803 -0.006 0.000 0.789 38 Q CB 0.449 29.184 28.738 -0.004 0.000 1.313 38 Q HN 0.591 nan 8.270 nan 0.000 0.438 39 c N 4.555 123.150 118.600 -0.009 0.000 2.345 39 c HA 0.532 5.101 4.570 -0.001 0.000 0.349 39 c C 0.679 174.764 174.090 -0.009 0.000 1.130 39 c CA -0.092 56.231 56.329 -0.011 0.000 1.574 39 c CB -1.018 41.481 42.510 -0.017 0.000 2.108 39 c HN 0.633 nan 8.230 nan 0.000 0.516 40 V N 4.952 124.862 119.914 -0.006 0.000 3.109 40 V HA 0.792 4.911 4.120 -0.001 0.000 0.317 40 V C 0.410 176.501 176.094 -0.004 0.000 1.074 40 V CA -0.213 62.084 62.300 -0.005 0.000 1.033 40 V CB 1.320 33.141 31.823 -0.003 0.000 1.111 40 V HN 0.787 nan 8.190 nan 0.000 0.458 41 T N 0.243 114.794 114.554 -0.004 0.000 2.909 41 T HA 0.793 5.143 4.350 -0.001 0.000 0.289 41 T C 0.301 175.001 174.700 -0.001 0.000 1.005 41 T CA 0.197 62.295 62.100 -0.003 0.000 1.084 41 T CB 0.793 69.659 68.868 -0.003 0.000 0.975 41 T HN 2.053 nan 8.240 nan 0.000 0.509 42 G N 0.722 109.522 108.800 0.000 0.000 2.350 42 G HA2 0.371 4.331 3.960 -0.001 0.000 0.305 42 G HA3 0.371 4.331 3.960 -0.001 0.000 0.305 42 G C -1.635 173.267 174.900 0.003 0.000 1.479 42 G CA -1.014 44.087 45.100 0.002 0.000 0.949 42 G HN 0.636 nan 8.290 nan 0.000 0.651 43 E N -0.798 119.405 120.200 0.004 0.000 2.343 43 E HA 0.676 5.025 4.350 -0.001 0.000 0.269 43 E C 0.602 177.206 176.600 0.007 0.000 1.047 43 E CA 0.703 57.107 56.400 0.006 0.000 0.874 43 E CB 1.503 31.207 29.700 0.006 0.000 1.033 43 E HN 1.217 nan 8.360 nan 0.000 0.409 44 G N 0.394 109.200 108.800 0.009 0.000 2.720 44 G HA2 0.394 4.354 3.960 -0.001 0.000 0.295 44 G HA3 0.394 4.354 3.960 -0.001 0.000 0.295 44 G C -1.112 173.797 174.900 0.014 0.000 1.437 44 G CA -0.792 44.315 45.100 0.011 0.000 0.886 44 G HN 0.390 nan 8.290 nan 0.000 0.509 45 T N 3.058 117.621 114.554 0.015 0.000 2.779 45 T HA 0.447 4.797 4.350 -0.001 0.000 0.296 45 T C -2.275 172.439 174.700 0.023 0.000 0.938 45 T CA -0.843 61.267 62.100 0.017 0.000 1.119 45 T CB 1.388 70.265 68.868 0.015 0.000 0.891 45 T HN 0.258 nan 8.240 nan 0.000 0.526 46 P HA 0.152 nan 4.420 nan 0.000 0.271 46 P C 0.521 177.842 177.300 0.036 0.000 1.233 46 P CA -0.592 62.530 63.100 0.037 0.000 0.789 46 P CB 0.624 32.347 31.700 0.039 0.000 0.951 47 K N 1.364 121.791 120.400 0.045 0.000 2.132 47 K HA 0.225 4.544 4.320 -0.001 0.000 0.240 47 K C -1.731 174.892 176.600 0.038 0.000 1.036 47 K CA -0.913 55.400 56.287 0.043 0.000 0.888 47 K CB -0.619 31.913 32.500 0.053 0.000 1.071 47 K HN 0.483 nan 8.250 nan 0.000 0.502 48 P HA 0.229 nan 4.420 nan 0.000 0.282 48 P C -1.079 176.252 177.300 0.052 0.000 1.287 48 P CA -0.248 62.876 63.100 0.040 0.000 0.792 48 P CB 1.164 32.893 31.700 0.048 0.000 1.163 49 Q N -2.301 117.529 119.800 0.051 0.000 2.979 49 Q HA 0.323 4.663 4.340 -0.001 0.000 0.260 49 Q C -1.849 174.157 176.000 0.009 0.000 0.943 49 Q CA -0.021 55.822 55.803 0.067 0.000 0.867 49 Q CB -0.772 27.995 28.738 0.048 0.000 1.992 49 Q HN 0.514 nan 8.270 nan 0.000 0.580 50 S N 1.177 116.887 115.700 0.017 0.000 3.705 50 S HA 0.047 4.516 4.470 -0.001 0.000 0.707 50 S C -1.216 173.335 174.600 -0.083 0.000 0.491 50 S CA -0.124 58.062 58.200 -0.024 0.000 1.234 50 S CB -1.083 62.089 63.200 -0.048 0.000 0.642 50 S HN 0.598 nan 8.310 nan 0.000 0.917 51 H N 1.569 120.637 119.070 -0.005 0.000 3.436 51 H HA 0.648 5.203 4.556 -0.002 0.000 0.312 51 H C 0.019 175.356 175.328 0.016 0.000 1.675 51 H CA -0.156 55.896 56.048 0.007 0.000 1.361 51 H CB 1.012 30.779 29.762 0.009 0.000 1.731 51 H HN 0.537 nan 8.280 nan 0.000 0.732 52 N N 1.824 120.724 118.700 0.334 0.000 3.596 52 N HA -0.158 4.581 4.740 -0.001 0.000 0.265 52 N C -1.491 174.156 175.510 0.227 0.000 1.939 52 N CA 1.076 54.251 53.050 0.207 0.000 2.197 52 N CB -0.786 37.773 38.487 0.121 0.000 0.622 52 N HN 0.874 nan 8.380 nan 0.000 0.510 53 D N -1.418 119.120 120.400 0.229 0.000 10.581 53 D HA 0.204 4.844 4.640 -0.001 0.000 0.326 53 D C 0.708 177.129 176.300 0.202 0.000 3.160 53 D CA 1.288 55.430 54.000 0.236 0.000 2.741 53 D CB -0.644 40.482 40.800 0.544 0.000 1.262 53 D HN 0.657 nan 8.370 nan 0.000 0.955 54 G N 0.475 109.333 108.800 0.096 0.000 3.581 54 G HA2 0.379 4.338 3.960 -0.001 0.000 0.248 54 G HA3 0.379 4.338 3.960 -0.001 0.000 0.248 54 G C -0.537 174.362 174.900 -0.002 0.000 1.037 54 G CA 0.311 45.447 45.100 0.060 0.000 0.902 54 G HN 0.591 nan 8.290 nan 0.000 0.512 55 D N -0.583 119.732 120.400 -0.140 0.000 2.586 55 D HA 0.341 4.980 4.640 -0.001 0.000 0.254 55 D C -1.189 174.924 176.300 -0.312 0.000 1.248 55 D CA -0.645 53.264 54.000 -0.152 0.000 0.843 55 D CB -0.091 40.630 40.800 -0.133 0.000 1.332 55 D HN -0.067 nan 8.370 nan 0.000 0.523 56 F N 1.212 121.165 119.950 0.004 0.000 2.361 56 F HA 0.305 4.831 4.527 -0.001 0.000 0.364 56 F C 1.148 176.949 175.800 0.001 0.000 1.120 56 F CA -1.006 56.994 58.000 -0.000 0.000 1.102 56 F CB 1.341 40.339 39.000 -0.003 0.000 1.183 56 F HN 0.228 nan 8.300 nan 0.000 0.476 57 E N 2.277 122.560 120.200 0.138 0.000 2.534 57 E HA -0.083 4.267 4.350 -0.001 0.000 0.264 57 E C -0.443 176.226 176.600 0.114 0.000 0.981 57 E CA -0.107 56.349 56.400 0.092 0.000 0.948 57 E CB 0.508 30.248 29.700 0.067 0.000 0.934 57 E HN 0.447 nan 8.360 nan 0.000 0.459 58 E N 3.094 123.342 120.200 0.080 0.000 2.498 58 E HA 0.045 4.394 4.350 -0.001 0.000 0.252 58 E C -0.285 176.362 176.600 0.078 0.000 1.025 58 E CA 0.495 56.939 56.400 0.074 0.000 0.938 58 E CB 0.236 29.970 29.700 0.056 0.000 0.947 58 E HN 0.364 nan 8.360 nan 0.000 0.478 59 I N 4.121 124.741 120.570 0.085 0.000 2.566 59 I HA 0.200 4.370 4.170 -0.001 0.000 0.303 59 I C -1.913 174.310 176.117 0.177 0.000 0.983 59 I CA -2.843 58.517 61.300 0.101 0.000 1.235 59 I CB 1.490 39.509 38.000 0.032 0.000 1.386 59 I HN 0.319 nan 8.210 nan 0.000 0.494 60 P HA -0.078 nan 4.420 nan 0.000 0.242 60 P C 0.053 177.454 177.300 0.170 0.000 1.116 60 P CA 0.425 63.674 63.100 0.249 0.000 0.954 60 P CB 0.069 32.012 31.700 0.405 0.000 0.908 61 E N 1.689 121.936 120.200 0.078 0.000 2.786 61 E HA -0.303 4.046 4.350 -0.001 0.000 0.237 61 E C 0.733 177.338 176.600 0.007 0.000 0.950 61 E CA 1.914 58.334 56.400 0.033 0.000 1.380 61 E CB -0.879 28.819 29.700 -0.002 0.000 1.351 61 E HN 0.452 nan 8.360 nan 0.000 0.484 62 E N -0.475 119.671 120.200 -0.089 0.000 2.046 62 E HA 0.291 4.641 4.350 -0.001 0.000 0.279 62 E C -0.992 175.407 176.600 -0.335 0.000 0.989 62 E CA -0.076 56.247 56.400 -0.128 0.000 0.798 62 E CB 0.138 29.765 29.700 -0.123 0.000 1.086 62 E HN 0.336 nan 8.360 nan 0.000 0.399 63 Y N 2.047 122.343 120.300 -0.008 0.000 3.241 63 Y HA 0.125 4.675 4.550 -0.001 0.000 0.158 63 Y C -0.070 175.821 175.900 -0.015 0.000 0.971 63 Y CA -0.256 57.836 58.100 -0.012 0.000 1.842 63 Y CB -0.549 37.903 38.460 -0.014 0.000 1.377 63 Y HN 0.400 nan 8.280 nan 0.000 0.281 64 L N 0.792 122.119 121.223 0.174 0.000 2.505 64 L HA 0.623 4.963 4.340 -0.001 0.000 0.226 64 L C 0.116 177.012 176.870 0.043 0.000 1.211 64 L CA -0.522 54.367 54.840 0.082 0.000 0.828 64 L CB 0.111 42.210 42.059 0.068 0.000 1.331 64 L HN 0.352 nan 8.230 nan 0.000 0.513 65 Q N 0.000 119.816 119.800 0.027 0.000 0.000 65 Q HA 0.000 4.339 4.340 -0.001 0.000 0.000 65 Q CA 0.000 55.811 55.803 0.014 0.000 0.000 65 Q CB 0.000 28.743 28.738 0.008 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000