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 3gzn_1_J DATA FIRST_RESID -2 DATA SEQUENCE HHHMLIKVKT LTGKEIEIDI EPTDKVERIK ERVEEKEGIP PQQQRLIYSG DATA SEQUENCE KQMNDEKTAA DYKILGGSVL HLVLALRGG 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.404 175.328 0.127 0.000 0.993 -2 H CA 0.000 56.117 56.048 0.116 0.000 1.023 -2 H CB 0.000 29.822 29.762 0.099 0.000 1.292 -1 H N 0.165 119.314 119.070 0.131 0.000 2.326 -1 H HA 0.123 4.679 4.556 -0.000 0.000 0.301 -1 H C 0.482 175.909 175.328 0.165 0.000 1.081 -1 H CA 1.789 57.899 56.048 0.103 0.000 1.334 -1 H CB -0.030 29.764 29.762 0.054 0.000 1.385 -1 H HN 0.838 nan 8.280 nan 0.000 0.504 0 H N -0.985 118.155 119.070 0.117 0.000 2.702 0 H HA -0.135 4.421 4.556 -0.000 0.000 0.328 0 H C -0.620 174.735 175.328 0.047 0.000 1.111 0 H CA 0.479 56.560 56.048 0.055 0.000 1.109 0 H CB -1.527 28.250 29.762 0.027 0.000 1.606 0 H HN 0.331 nan 8.280 nan 0.000 0.399 1 M N 1.855 121.496 119.600 0.069 0.000 2.146 1 M HA 0.169 4.649 4.480 -0.000 0.000 0.357 1 M C -0.045 176.252 176.300 -0.004 0.000 1.261 1 M CA -0.751 54.573 55.300 0.039 0.000 1.106 1 M CB 0.959 33.568 32.600 0.015 0.000 1.612 1 M HN 0.055 nan 8.290 nan 0.000 0.470 2 L N 6.130 127.358 121.223 0.007 0.000 2.328 2 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 2 L C -0.009 176.845 176.870 -0.027 0.000 1.111 2 L CA -0.035 54.799 54.840 -0.010 0.000 0.909 2 L CB -0.385 41.679 42.059 0.008 0.000 1.277 2 L HN 0.587 nan 8.230 nan 0.000 0.433 3 I N -0.284 120.254 120.570 -0.052 0.000 2.664 3 I HA 0.574 4.744 4.170 -0.000 0.000 0.308 3 I C -0.127 175.945 176.117 -0.074 0.000 0.984 3 I CA -0.799 60.456 61.300 -0.076 0.000 1.213 3 I CB 1.409 39.337 38.000 -0.121 0.000 1.379 3 I HN 0.312 nan 8.210 nan 0.000 0.501 4 K N 3.411 123.761 120.400 -0.083 0.000 2.156 4 K HA 0.723 5.043 4.320 -0.000 0.000 0.254 4 K C -1.408 175.117 176.600 -0.124 0.000 0.950 4 K CA -0.794 55.441 56.287 -0.087 0.000 0.849 4 K CB 2.393 34.851 32.500 -0.071 0.000 1.100 4 K HN 0.504 nan 8.250 nan 0.000 0.434 5 V N 2.914 122.758 119.914 -0.117 0.000 2.531 5 V HA 0.311 4.431 4.120 -0.000 0.000 0.301 5 V C -0.670 175.345 176.094 -0.132 0.000 1.034 5 V CA -1.035 61.183 62.300 -0.137 0.000 0.865 5 V CB 1.581 33.347 31.823 -0.095 0.000 0.995 5 V HN 0.645 nan 8.190 nan 0.000 0.424 6 K N 2.905 123.189 120.400 -0.194 0.000 2.183 6 K HA 0.531 4.851 4.320 -0.000 0.000 0.274 6 K C 0.364 176.949 176.600 -0.026 0.000 1.009 6 K CA -0.410 55.814 56.287 -0.106 0.000 0.888 6 K CB 1.775 34.211 32.500 -0.107 0.000 1.078 6 K HN 0.882 nan 8.250 nan 0.000 0.459 7 T N -0.738 113.813 114.554 -0.004 0.000 2.847 7 T HA 0.196 4.546 4.350 -0.000 0.000 0.279 7 T C 1.452 176.170 174.700 0.029 0.000 0.984 7 T CA -0.749 61.356 62.100 0.008 0.000 0.988 7 T CB 0.495 69.363 68.868 0.000 0.000 1.040 7 T HN 0.464 nan 8.240 nan 0.000 0.528 8 L N 0.961 122.198 121.223 0.024 0.000 2.551 8 L HA -0.016 4.324 4.340 -0.000 0.000 0.230 8 L C 2.681 179.565 176.870 0.022 0.000 1.163 8 L CA 1.439 56.295 54.840 0.026 0.000 0.826 8 L CB -0.750 41.318 42.059 0.016 0.000 0.943 8 L HN 1.036 nan 8.230 nan 0.000 0.452 9 T N -5.456 109.109 114.554 0.019 0.000 3.023 9 T HA 0.323 4.673 4.350 -0.000 0.000 0.253 9 T C 1.408 176.120 174.700 0.020 0.000 1.038 9 T CA 0.423 62.532 62.100 0.015 0.000 0.962 9 T CB 0.916 69.789 68.868 0.009 0.000 1.018 9 T HN 0.352 nan 8.240 nan 0.000 0.521 10 G N 1.513 110.330 108.800 0.027 0.000 2.176 10 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 10 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 10 G C -0.018 174.892 174.900 0.018 0.000 0.986 10 G CA 0.047 45.167 45.100 0.033 0.000 0.643 10 G HN 0.813 nan 8.290 nan 0.000 0.522 11 K N 1.251 121.655 120.400 0.008 0.000 2.436 11 K HA 0.344 4.664 4.320 -0.000 0.000 0.282 11 K C 0.247 176.839 176.600 -0.013 0.000 1.044 11 K CA 0.077 56.362 56.287 -0.002 0.000 1.028 11 K CB 0.213 32.711 32.500 -0.004 0.000 0.919 11 K HN 0.361 nan 8.250 nan 0.000 0.474 12 E N 4.981 125.171 120.200 -0.016 0.000 2.167 12 E HA 0.229 4.579 4.350 -0.000 0.000 0.284 12 E C -0.666 175.915 176.600 -0.031 0.000 1.016 12 E CA -0.639 55.742 56.400 -0.032 0.000 0.817 12 E CB 0.553 30.238 29.700 -0.025 0.000 1.080 12 E HN 0.560 nan 8.360 nan 0.000 0.397 13 I N 0.559 121.104 120.570 -0.042 0.000 2.569 13 I HA 0.554 4.724 4.170 -0.000 0.000 0.296 13 I C -0.522 175.569 176.117 -0.043 0.000 1.028 13 I CA -0.955 60.324 61.300 -0.036 0.000 1.082 13 I CB 1.974 39.954 38.000 -0.034 0.000 1.264 13 I HN 0.376 nan 8.210 nan 0.000 0.429 14 E N 5.301 125.480 120.200 -0.034 0.000 2.242 14 E HA 0.692 5.042 4.350 -0.000 0.000 0.275 14 E C -1.380 175.197 176.600 -0.039 0.000 1.002 14 E CA -0.722 55.657 56.400 -0.035 0.000 0.841 14 E CB 1.732 31.419 29.700 -0.023 0.000 1.109 14 E HN 0.670 nan 8.360 nan 0.000 0.394 15 I N 2.373 122.914 120.570 -0.047 0.000 2.769 15 I HA 0.197 4.367 4.170 -0.000 0.000 0.298 15 I C -1.250 174.830 176.117 -0.061 0.000 1.128 15 I CA -0.946 60.321 61.300 -0.054 0.000 1.031 15 I CB 2.271 40.233 38.000 -0.064 0.000 1.235 15 I HN 0.517 nan 8.210 nan 0.000 0.423 16 D N 5.813 126.167 120.400 -0.077 0.000 2.303 16 D HA 0.665 5.305 4.640 -0.000 0.000 0.236 16 D C -0.917 175.301 176.300 -0.136 0.000 1.068 16 D CA -0.144 53.787 54.000 -0.115 0.000 0.830 16 D CB 1.005 41.707 40.800 -0.164 0.000 1.109 16 D HN 0.394 nan 8.370 nan 0.000 0.496 17 I N -0.258 120.239 120.570 -0.121 0.000 3.466 17 I HA 0.679 4.849 4.170 -0.000 0.000 0.311 17 I C -0.796 175.271 176.117 -0.083 0.000 1.155 17 I CA -0.854 60.383 61.300 -0.105 0.000 0.959 17 I CB 1.816 39.765 38.000 -0.084 0.000 1.332 17 I HN 0.055 nan 8.210 nan 0.000 0.483 18 E N 1.164 121.320 120.200 -0.072 0.000 2.336 18 E HA 0.376 4.726 4.350 -0.000 0.000 0.267 18 E C -2.283 174.242 176.600 -0.125 0.000 0.906 18 E CA -1.836 54.520 56.400 -0.073 0.000 0.781 18 E CB 1.791 31.467 29.700 -0.039 0.000 1.261 18 E HN 0.413 nan 8.360 nan 0.000 0.436 19 P HA -0.167 nan 4.420 nan 0.000 0.221 19 P C 1.171 178.399 177.300 -0.121 0.000 1.145 19 P CA 1.565 64.549 63.100 -0.193 0.000 0.795 19 P CB 0.008 31.520 31.700 -0.314 0.000 0.775 20 T N -4.338 110.149 114.554 -0.112 0.000 3.067 20 T HA -0.016 4.334 4.350 -0.000 0.000 0.261 20 T C 0.399 175.077 174.700 -0.038 0.000 1.110 20 T CA -0.027 62.036 62.100 -0.062 0.000 1.113 20 T CB -1.058 67.782 68.868 -0.045 0.000 0.917 20 T HN -0.020 nan 8.240 nan 0.000 0.499 21 D N 2.612 122.987 120.400 -0.042 0.000 2.450 21 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 21 D C 0.188 176.481 176.300 -0.011 0.000 1.162 21 D CA 0.328 54.310 54.000 -0.029 0.000 0.879 21 D CB 0.652 41.427 40.800 -0.041 0.000 1.163 21 D HN 0.380 nan 8.370 nan 0.000 0.472 22 K N 1.414 121.812 120.400 -0.003 0.000 2.276 22 K HA 0.081 4.401 4.320 -0.000 0.000 0.259 22 K C 0.926 177.533 176.600 0.011 0.000 1.001 22 K CA -0.647 55.648 56.287 0.014 0.000 0.927 22 K CB 0.945 33.452 32.500 0.011 0.000 0.969 22 K HN 0.157 nan 8.250 nan 0.000 0.490 23 V N 2.176 122.108 119.914 0.030 0.000 2.407 23 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 23 V C 1.970 178.056 176.094 -0.013 0.000 1.055 23 V CA 1.744 64.046 62.300 0.003 0.000 1.049 23 V CB -0.682 31.145 31.823 0.008 0.000 0.662 23 V HN 0.762 nan 8.190 nan 0.000 0.455 24 E N -0.106 120.092 120.200 -0.003 0.000 2.136 24 E HA -0.326 4.024 4.350 -0.000 0.000 0.202 24 E C 2.442 179.032 176.600 -0.016 0.000 1.019 24 E CA 1.752 58.147 56.400 -0.008 0.000 0.819 24 E CB -0.261 29.437 29.700 -0.003 0.000 0.739 24 E HN 0.463 nan 8.360 nan 0.000 0.458 25 R N 0.562 121.052 120.500 -0.018 0.000 2.115 25 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 25 R C 2.356 178.637 176.300 -0.033 0.000 1.100 25 R CA 0.585 56.671 56.100 -0.024 0.000 0.980 25 R CB -0.050 30.236 30.300 -0.024 0.000 0.875 25 R HN 0.186 nan 8.270 nan 0.000 0.445 26 I N 0.939 121.486 120.570 -0.039 0.000 2.208 26 I HA -0.308 3.861 4.170 -0.000 0.000 0.245 26 I C 2.111 178.200 176.117 -0.047 0.000 1.097 26 I CA 1.514 62.783 61.300 -0.051 0.000 1.363 26 I CB -0.164 37.797 38.000 -0.065 0.000 1.051 26 I HN 0.164 nan 8.210 nan 0.000 0.413 27 K N 0.591 120.968 120.400 -0.039 0.000 2.097 27 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 27 K C 1.954 178.538 176.600 -0.027 0.000 1.049 27 K CA 1.323 57.590 56.287 -0.033 0.000 0.933 27 K CB -0.113 32.371 32.500 -0.027 0.000 0.717 27 K HN 0.361 nan 8.250 nan 0.000 0.442 28 E N 0.283 120.468 120.200 -0.025 0.000 2.110 28 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 28 E C 2.043 178.627 176.600 -0.025 0.000 0.988 28 E CA 0.768 57.155 56.400 -0.022 0.000 0.804 28 E CB 0.110 29.798 29.700 -0.020 0.000 0.745 28 E HN 0.164 nan 8.360 nan 0.000 0.458 29 R N 0.377 120.858 120.500 -0.032 0.000 2.115 29 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 29 R C 2.352 178.633 176.300 -0.033 0.000 1.111 29 R CA 0.690 56.770 56.100 -0.035 0.000 0.976 29 R CB -0.540 29.733 30.300 -0.045 0.000 0.870 29 R HN 0.136 nan 8.270 nan 0.000 0.445 30 V N 1.147 121.041 119.914 -0.034 0.000 2.283 30 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 30 V C 2.467 178.546 176.094 -0.024 0.000 1.039 30 V CA 1.676 63.957 62.300 -0.031 0.000 1.016 30 V CB -0.538 31.265 31.823 -0.034 0.000 0.650 30 V HN 0.346 nan 8.190 nan 0.000 0.449 31 E N 0.270 120.457 120.200 -0.021 0.000 2.086 31 E HA -0.342 4.008 4.350 -0.000 0.000 0.200 31 E C 2.272 178.863 176.600 -0.015 0.000 1.012 31 E CA 2.003 58.393 56.400 -0.016 0.000 0.812 31 E CB -0.151 29.541 29.700 -0.015 0.000 0.743 31 E HN 0.702 nan 8.360 nan 0.000 0.453 32 E N -0.001 120.189 120.200 -0.017 0.000 2.130 32 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 32 E C 1.904 178.495 176.600 -0.014 0.000 0.998 32 E CA 1.273 57.664 56.400 -0.015 0.000 0.806 32 E CB 0.160 29.850 29.700 -0.017 0.000 0.738 32 E HN 0.170 nan 8.360 nan 0.000 0.459 33 K N -0.548 119.842 120.400 -0.017 0.000 2.168 33 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 33 K C 1.728 178.320 176.600 -0.013 0.000 1.049 33 K CA 0.861 57.138 56.287 -0.016 0.000 0.974 33 K CB 0.208 32.697 32.500 -0.019 0.000 0.792 33 K HN -0.067 nan 8.250 nan 0.000 0.463 34 E N -1.081 119.111 120.200 -0.014 0.000 2.485 34 E HA 0.091 4.441 4.350 -0.000 0.000 0.213 34 E C 0.491 177.085 176.600 -0.010 0.000 0.923 34 E CA 0.586 56.979 56.400 -0.012 0.000 1.054 34 E CB 1.176 30.868 29.700 -0.013 0.000 1.077 34 E HN 0.382 nan 8.360 nan 0.000 0.509 35 G N 0.824 109.618 108.800 -0.010 0.000 2.157 35 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.239 35 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.239 35 G C 0.126 175.021 174.900 -0.008 0.000 0.982 35 G CA 0.161 45.256 45.100 -0.008 0.000 0.650 35 G HN 0.208 nan 8.290 nan 0.000 0.527 36 I N 2.290 122.855 120.570 -0.010 0.000 2.421 36 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 36 I C -1.825 174.286 176.117 -0.009 0.000 1.089 36 I CA -1.953 59.341 61.300 -0.009 0.000 1.354 36 I CB 0.751 38.745 38.000 -0.010 0.000 1.413 36 I HN -0.131 nan 8.210 nan 0.000 0.513 37 P HA 0.039 nan 4.420 nan 0.000 0.263 37 P C -2.007 175.287 177.300 -0.009 0.000 1.195 37 P CA -0.940 62.156 63.100 -0.007 0.000 0.762 37 P CB 0.126 31.823 31.700 -0.005 0.000 0.799 38 P HA -0.223 nan 4.420 nan 0.000 0.219 38 P C 1.793 179.088 177.300 -0.009 0.000 1.146 38 P CA 1.842 64.935 63.100 -0.011 0.000 0.808 38 P CB -0.472 31.221 31.700 -0.012 0.000 0.779 39 Q N 0.145 119.941 119.800 -0.006 0.000 2.181 39 Q HA -0.240 4.100 4.340 -0.000 0.000 0.205 39 Q C 2.020 178.017 176.000 -0.004 0.000 0.980 39 Q CA 1.760 57.560 55.803 -0.004 0.000 0.862 39 Q CB -1.691 27.045 28.738 -0.003 0.000 0.905 39 Q HN 0.422 nan 8.270 nan 0.000 0.429 40 Q N -0.342 119.455 119.800 -0.005 0.000 2.451 40 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 40 Q C 0.236 176.233 176.000 -0.005 0.000 0.947 40 Q CA -0.097 55.703 55.803 -0.004 0.000 0.937 40 Q CB 0.497 29.233 28.738 -0.004 0.000 1.025 40 Q HN 0.719 nan 8.270 nan 0.000 0.511 41 Q N 1.096 120.891 119.800 -0.008 0.000 2.288 41 Q HA 0.212 4.552 4.340 -0.000 0.000 0.258 41 Q C -0.560 175.433 176.000 -0.012 0.000 0.957 41 Q CA 0.094 55.891 55.803 -0.011 0.000 0.919 41 Q CB 0.811 29.538 28.738 -0.017 0.000 1.185 41 Q HN -0.086 nan 8.270 nan 0.000 0.408 42 R N 3.341 123.835 120.500 -0.009 0.000 2.412 42 R HA 0.396 4.736 4.340 -0.000 0.000 0.304 42 R C -0.866 175.428 176.300 -0.011 0.000 1.066 42 R CA -0.430 55.664 56.100 -0.010 0.000 0.923 42 R CB 0.560 30.858 30.300 -0.003 0.000 1.156 42 R HN 0.572 nan 8.270 nan 0.000 0.513 43 L N 3.420 124.624 121.223 -0.031 0.000 2.357 43 L HA 0.530 4.870 4.340 -0.000 0.000 0.273 43 L C 0.104 176.954 176.870 -0.033 0.000 1.080 43 L CA -0.537 54.281 54.840 -0.036 0.000 0.803 43 L CB 0.922 42.934 42.059 -0.078 0.000 1.174 43 L HN 0.295 nan 8.230 nan 0.000 0.443 44 I N 2.697 123.281 120.570 0.023 0.000 2.571 44 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 44 I C -1.376 174.837 176.117 0.160 0.000 1.115 44 I CA -0.500 60.831 61.300 0.052 0.000 1.045 44 I CB 1.898 39.931 38.000 0.056 0.000 1.238 44 I HN 0.436 nan 8.210 nan 0.000 0.424 45 Y N 4.344 124.619 120.300 -0.042 0.000 2.386 45 Y HA 0.324 4.874 4.550 -0.000 0.000 0.334 45 Y C 0.887 176.808 175.900 0.035 0.000 1.002 45 Y CA -0.708 57.394 58.100 0.005 0.000 1.068 45 Y CB 1.883 40.325 38.460 -0.030 0.000 1.203 45 Y HN 0.663 nan 8.280 nan 0.000 0.443 46 S N 3.857 119.251 115.700 -0.509 0.000 3.486 46 S HA -0.215 4.255 4.470 -0.000 0.000 0.371 46 S C 1.232 175.753 174.600 -0.131 0.000 1.001 46 S CA 1.701 59.686 58.200 -0.357 0.000 1.164 46 S CB -1.657 61.286 63.200 -0.428 0.000 0.911 46 S HN 2.022 nan 8.310 nan 0.000 0.472 47 G N -1.143 107.612 108.800 -0.075 0.000 2.212 47 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.266 47 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.266 47 G C -0.005 174.900 174.900 0.007 0.000 0.978 47 G CA 0.980 46.062 45.100 -0.031 0.000 0.632 47 G HN 1.507 nan 8.290 nan 0.000 0.537 48 K N 0.531 120.953 120.400 0.036 0.000 2.234 48 K HA 0.764 5.084 4.320 -0.000 0.000 0.282 48 K C 0.329 176.953 176.600 0.040 0.000 1.039 48 K CA 0.315 56.657 56.287 0.092 0.000 0.928 48 K CB 0.806 33.441 32.500 0.225 0.000 1.039 48 K HN 0.687 nan 8.250 nan 0.000 0.470 49 Q N 2.701 122.526 119.800 0.043 0.000 2.361 49 Q HA 0.262 4.602 4.340 -0.000 0.000 0.250 49 Q C -0.681 175.289 176.000 -0.051 0.000 1.023 49 Q CA -0.209 55.590 55.803 -0.006 0.000 0.915 49 Q CB 0.138 28.886 28.738 0.017 0.000 1.238 49 Q HN 0.699 nan 8.270 nan 0.000 0.451 50 M N 4.115 123.584 119.600 -0.218 0.000 2.292 50 M HA 0.073 4.553 4.480 -0.000 0.000 0.342 50 M C 0.226 176.455 176.300 -0.118 0.000 1.538 50 M CA -0.033 54.994 55.300 -0.454 0.000 1.163 50 M CB 0.103 32.342 32.600 -0.601 0.000 1.823 50 M HN 0.483 nan 8.290 nan 0.000 0.462 51 N N 3.414 122.171 118.700 0.096 0.000 2.475 51 N HA -0.035 4.704 4.740 -0.000 0.000 0.267 51 N C 0.359 175.923 175.510 0.091 0.000 1.169 51 N CA 0.161 53.281 53.050 0.116 0.000 0.947 51 N CB 0.758 39.346 38.487 0.168 0.000 1.061 51 N HN 0.622 nan 8.380 nan 0.000 0.466 52 D N 2.456 122.882 120.400 0.042 0.000 2.170 52 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 52 D C 0.873 177.199 176.300 0.042 0.000 1.004 52 D CA 1.608 55.625 54.000 0.028 0.000 0.860 52 D CB 0.301 41.110 40.800 0.015 0.000 0.931 52 D HN 0.632 nan 8.370 nan 0.000 0.448 53 E N 0.564 120.794 120.200 0.049 0.000 2.371 53 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 53 E C 0.747 177.378 176.600 0.050 0.000 1.012 53 E CA 0.394 56.818 56.400 0.040 0.000 0.860 53 E CB 0.250 29.967 29.700 0.029 0.000 0.811 53 E HN 0.118 nan 8.360 nan 0.000 0.502 54 K N -0.017 120.438 120.400 0.091 0.000 2.679 54 K HA 0.234 4.554 4.320 -0.000 0.000 0.280 54 K C 0.652 177.315 176.600 0.105 0.000 1.040 54 K CA 0.273 56.614 56.287 0.089 0.000 1.002 54 K CB -0.229 32.336 32.500 0.108 0.000 1.276 54 K HN 0.167 nan 8.250 nan 0.000 0.492 55 T N -4.514 110.100 114.554 0.100 0.000 2.887 55 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 55 T C 0.978 175.761 174.700 0.138 0.000 1.087 55 T CA -0.373 61.773 62.100 0.076 0.000 1.009 55 T CB 1.665 70.537 68.868 0.006 0.000 1.203 55 T HN 0.377 nan 8.240 nan 0.000 0.518 56 A N 0.663 123.523 122.820 0.068 0.000 1.978 56 A HA 0.172 4.492 4.320 -0.000 0.000 0.220 56 A C 2.492 180.102 177.584 0.044 0.000 1.170 56 A CA 2.151 54.218 52.037 0.050 0.000 0.636 56 A CB -1.485 17.496 19.000 -0.031 0.000 0.810 56 A HN 1.323 nan 8.150 nan 0.000 0.448 57 A N -0.173 122.644 122.820 -0.006 0.000 1.898 57 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 57 A C 1.719 179.280 177.584 -0.040 0.000 1.181 57 A CA 1.688 53.707 52.037 -0.030 0.000 0.620 57 A CB -0.532 18.434 19.000 -0.057 0.000 0.819 57 A HN 0.425 nan 8.150 nan 0.000 0.442 58 D N -1.363 118.980 120.400 -0.095 0.000 2.221 58 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 58 D C 0.684 176.743 176.300 -0.402 0.000 0.982 58 D CA 1.256 55.087 54.000 -0.280 0.000 0.857 58 D CB -0.239 40.301 40.800 -0.433 0.000 0.934 58 D HN 0.696 nan 8.370 nan 0.000 0.475 59 Y N -0.399 119.925 120.300 0.040 0.000 2.507 59 Y HA 0.206 4.756 4.550 -0.000 0.000 0.254 59 Y C 0.438 176.430 175.900 0.154 0.000 1.171 59 Y CA -0.365 57.797 58.100 0.104 0.000 1.238 59 Y CB 0.353 38.886 38.460 0.122 0.000 1.148 59 Y HN -0.283 nan 8.280 nan 0.000 0.525 60 K N 0.631 121.128 120.400 0.161 0.000 3.035 60 K HA -0.215 4.105 4.320 -0.000 0.000 0.262 60 K C -0.646 176.062 176.600 0.180 0.000 1.024 60 K CA 0.442 56.815 56.287 0.143 0.000 0.748 60 K CB -1.752 30.830 32.500 0.137 0.000 1.247 60 K HN 0.399 nan 8.250 nan 0.000 0.482 61 I N 0.991 121.611 120.570 0.084 0.000 2.389 61 I HA 0.055 4.225 4.170 -0.000 0.000 0.295 61 I C 1.484 177.570 176.117 -0.052 0.000 1.117 61 I CA -0.088 61.148 61.300 -0.107 0.000 1.317 61 I CB -0.185 37.661 38.000 -0.256 0.000 1.431 61 I HN 0.204 nan 8.210 nan 0.000 0.521 62 L N 5.844 127.069 121.223 0.003 0.000 3.011 62 L HA 0.754 5.094 4.340 -0.000 0.000 0.185 62 L C 1.672 178.546 176.870 0.005 0.000 1.457 62 L CA 0.316 55.172 54.840 0.026 0.000 1.482 62 L CB -1.065 41.032 42.059 0.064 0.000 2.432 62 L HN 0.628 nan 8.230 nan 0.000 0.546 63 G N -0.693 108.125 108.800 0.030 0.000 2.866 63 G HA2 0.081 4.041 3.960 -0.000 0.000 0.207 63 G HA3 0.081 4.041 3.960 -0.000 0.000 0.207 63 G C 1.269 176.175 174.900 0.010 0.000 1.402 63 G CA 0.933 46.049 45.100 0.026 0.000 0.830 63 G HN 1.795 nan 8.290 nan 0.000 0.644 64 G N 0.414 109.228 108.800 0.023 0.000 3.186 64 G HA2 0.295 4.255 3.960 -0.000 0.000 0.214 64 G HA3 0.295 4.255 3.960 -0.000 0.000 0.214 64 G C 0.712 175.627 174.900 0.024 0.000 1.222 64 G CA 0.449 45.560 45.100 0.019 0.000 0.921 64 G HN 0.403 nan 8.290 nan 0.000 0.504 65 S N -1.038 114.665 115.700 0.007 0.000 2.559 65 S HA 0.209 4.679 4.470 -0.000 0.000 0.282 65 S C 0.184 174.776 174.600 -0.013 0.000 1.336 65 S CA 0.046 58.252 58.200 0.010 0.000 1.037 65 S CB 1.452 64.518 63.200 -0.224 0.000 0.853 65 S HN 0.074 nan 8.310 nan 0.000 0.523 66 V N 4.541 124.514 119.914 0.100 0.000 2.409 66 V HA 0.341 4.461 4.120 -0.000 0.000 0.290 66 V C -0.133 175.976 176.094 0.026 0.000 1.017 66 V CA -0.535 61.766 62.300 0.000 0.000 0.841 66 V CB 0.965 32.789 31.823 0.001 0.000 1.003 66 V HN 0.654 nan 8.190 nan 0.000 0.426 67 L N 4.178 125.329 121.223 -0.119 0.000 2.421 67 L HA 0.625 4.965 4.340 -0.000 0.000 0.263 67 L C -0.503 176.223 176.870 -0.241 0.000 1.122 67 L CA -0.643 54.165 54.840 -0.054 0.000 0.804 67 L CB 0.919 42.918 42.059 -0.099 0.000 1.150 67 L HN 0.630 nan 8.230 nan 0.000 0.457 68 H N 0.937 120.032 119.070 0.041 0.000 2.689 68 H HA 0.457 5.013 4.556 -0.000 0.000 0.346 68 H C -0.773 174.556 175.328 0.001 0.000 1.037 68 H CA -0.503 55.557 56.048 0.019 0.000 1.234 68 H CB 1.843 31.619 29.762 0.024 0.000 1.572 68 H HN 0.362 nan 8.280 nan 0.000 0.524 69 L N 3.351 124.629 121.223 0.092 0.000 2.349 69 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 69 L C -0.429 176.476 176.870 0.058 0.000 1.115 69 L CA -0.352 54.518 54.840 0.049 0.000 0.820 69 L CB 0.733 42.803 42.059 0.019 0.000 1.135 69 L HN 0.329 nan 8.230 nan 0.000 0.445 70 V N 3.768 123.702 119.914 0.034 0.000 3.114 70 V HA 0.572 4.692 4.120 -0.000 0.000 0.308 70 V C -0.862 175.239 176.094 0.012 0.000 1.168 70 V CA -0.579 61.735 62.300 0.024 0.000 1.015 70 V CB 2.742 34.578 31.823 0.021 0.000 1.050 70 V HN 0.416 nan 8.190 nan 0.000 0.433 71 L N 1.855 123.082 121.223 0.007 0.000 2.341 71 L HA 0.993 5.333 4.340 -0.000 0.000 0.254 71 L C -0.479 176.392 176.870 0.001 0.000 1.040 71 L CA -0.405 54.437 54.840 0.004 0.000 0.837 71 L CB 2.187 44.249 42.059 0.004 0.000 1.425 71 L HN 0.822 nan 8.230 nan 0.000 0.414 72 A N 2.108 124.928 122.820 0.001 0.000 2.359 72 A HA 0.757 5.077 4.320 -0.000 0.000 0.303 72 A C -1.793 175.791 177.584 0.000 0.000 1.066 72 A CA -0.461 51.576 52.037 -0.000 0.000 0.730 72 A CB 0.948 19.948 19.000 -0.000 0.000 1.211 72 A HN 0.430 nan 8.150 nan 0.000 0.439 73 L N 2.559 123.782 121.223 -0.000 0.000 2.309 73 L HA 0.575 4.915 4.340 -0.000 0.000 0.282 73 L C 1.798 178.668 176.870 -0.000 0.000 1.036 73 L CA 0.095 54.935 54.840 -0.000 0.000 0.806 73 L CB 0.892 42.951 42.059 -0.000 0.000 1.220 73 L HN 1.064 nan 8.230 nan 0.000 0.429 74 R N 3.281 123.781 120.500 -0.000 0.000 2.093 74 R HA 0.199 4.539 4.340 -0.000 0.000 0.224 74 R C 1.023 177.323 176.300 -0.000 0.000 1.101 74 R CA 0.901 57.001 56.100 -0.000 0.000 0.979 74 R CB -0.790 29.510 30.300 0.000 0.000 0.877 74 R HN 0.775 nan 8.270 nan 0.000 0.441 75 G N -1.301 107.499 108.800 -0.000 0.000 2.504 75 G HA2 0.523 4.483 3.960 -0.000 0.000 0.288 75 G HA3 0.523 4.483 3.960 -0.000 0.000 0.288 75 G C 0.219 175.119 174.900 -0.001 0.000 1.182 75 G CA 0.158 45.257 45.100 -0.000 0.000 0.894 75 G HN 0.987 nan 8.290 nan 0.000 0.521 76 G N 0.000 108.800 108.800 -0.001 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925