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 3oj3_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.239 176.300 -0.101 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 1.834 121.545 119.800 -0.148 0.000 2.340 2 Q HA 0.785 5.125 4.340 0.000 0.000 0.276 2 Q C -2.092 173.683 176.000 -0.375 0.000 1.048 2 Q CA -0.832 54.845 55.803 -0.209 0.000 0.832 2 Q CB 2.994 31.630 28.738 -0.171 0.000 1.373 2 Q HN 0.882 nan 8.270 nan 0.000 0.409 3 I N -1.644 118.675 120.570 -0.417 0.000 3.145 3 I HA 0.705 4.876 4.170 0.000 0.000 0.313 3 I C -1.374 174.394 176.117 -0.582 0.000 1.122 3 I CA -1.258 59.697 61.300 -0.575 0.000 0.987 3 I CB 1.781 39.602 38.000 -0.298 0.000 1.236 3 I HN 0.432 nan 8.210 nan 0.000 0.453 4 F N 2.007 121.936 119.950 -0.034 0.000 2.469 4 F HA 0.729 5.256 4.527 0.000 0.000 0.332 4 F C -0.188 175.573 175.800 -0.066 0.000 1.103 4 F CA -1.079 56.894 58.000 -0.045 0.000 0.979 4 F CB 1.854 40.828 39.000 -0.044 0.000 1.137 4 F HN 0.094 nan 8.300 nan 0.000 0.463 5 V N 2.825 122.803 119.914 0.107 0.000 2.448 5 V HA 0.466 4.587 4.120 0.000 0.000 0.295 5 V C -0.473 175.610 176.094 -0.020 0.000 1.025 5 V CA -1.086 61.223 62.300 0.015 0.000 0.859 5 V CB 1.793 33.620 31.823 0.006 0.000 0.988 5 V HN 0.664 nan 8.190 nan 0.000 0.431 6 K N 2.614 122.945 120.400 -0.115 0.000 2.413 6 K HA 0.538 4.859 4.320 0.000 0.000 0.257 6 K C 0.203 176.783 176.600 -0.032 0.000 0.946 6 K CA -0.411 55.796 56.287 -0.133 0.000 0.823 6 K CB 1.876 34.179 32.500 -0.329 0.000 1.109 6 K HN 0.936 nan 8.250 nan 0.000 0.427 7 T N 0.253 114.823 114.554 0.026 0.000 2.726 7 T HA 0.154 4.504 4.350 0.000 0.000 0.294 7 T C 1.462 176.235 174.700 0.121 0.000 1.013 7 T CA -0.458 61.683 62.100 0.069 0.000 0.996 7 T CB 0.453 69.346 68.868 0.041 0.000 1.016 7 T HN 0.502 nan 8.240 nan 0.000 0.529 8 L N 0.787 122.072 121.223 0.103 0.000 2.131 8 L HA -0.005 4.335 4.340 0.000 0.000 0.206 8 L C 3.328 180.231 176.870 0.056 0.000 1.087 8 L CA 1.550 56.442 54.840 0.087 0.000 0.767 8 L CB -1.201 40.885 42.059 0.045 0.000 0.917 8 L HN 1.053 nan 8.230 nan 0.000 0.441 9 T N -2.580 111.998 114.554 0.040 0.000 2.685 9 T HA -0.173 4.177 4.350 0.000 0.000 0.268 9 T C 1.524 176.239 174.700 0.026 0.000 1.034 9 T CA 1.899 64.014 62.100 0.026 0.000 1.149 9 T CB -0.216 68.663 68.868 0.020 0.000 0.860 9 T HN 0.546 nan 8.240 nan 0.000 0.449 10 G N 0.934 109.753 108.800 0.033 0.000 3.134 10 G HA2 -0.125 3.836 3.960 0.000 0.000 0.195 10 G HA3 -0.125 3.836 3.960 0.000 0.000 0.195 10 G C 0.054 174.961 174.900 0.010 0.000 1.054 10 G CA 0.098 45.213 45.100 0.024 0.000 0.828 10 G HN 0.803 nan 8.290 nan 0.000 0.462 11 K N 2.172 122.578 120.400 0.009 0.000 2.473 11 K HA 0.282 4.602 4.320 0.000 0.000 0.277 11 K C -0.403 176.196 176.600 -0.002 0.000 1.052 11 K CA 1.025 57.313 56.287 0.003 0.000 1.114 11 K CB -0.009 32.495 32.500 0.007 0.000 0.869 11 K HN 0.189 nan 8.250 nan 0.000 0.481 12 T N 4.918 119.465 114.554 -0.011 0.000 2.929 12 T HA 0.562 4.912 4.350 0.000 0.000 0.284 12 T C -0.264 174.445 174.700 0.016 0.000 1.014 12 T CA -0.597 61.496 62.100 -0.011 0.000 1.051 12 T CB 0.754 69.595 68.868 -0.046 0.000 1.028 12 T HN 0.512 nan 8.240 nan 0.000 0.485 13 I N 1.311 121.907 120.570 0.044 0.000 2.569 13 I HA 0.296 4.466 4.170 0.000 0.000 0.290 13 I C -0.053 176.130 176.117 0.109 0.000 1.088 13 I CA -0.554 60.780 61.300 0.056 0.000 1.047 13 I CB 2.475 40.495 38.000 0.032 0.000 1.237 13 I HN 0.480 nan 8.210 nan 0.000 0.421 14 T N 6.345 120.968 114.554 0.116 0.000 2.837 14 T HA 0.635 4.985 4.350 0.000 0.000 0.285 14 T C -0.604 174.112 174.700 0.028 0.000 0.984 14 T CA -0.275 61.903 62.100 0.129 0.000 1.049 14 T CB 0.800 69.770 68.868 0.170 0.000 0.947 14 T HN 0.102 nan 8.240 nan 0.000 0.472 15 L N 2.949 124.153 121.223 -0.033 0.000 2.362 15 L HA 0.541 4.881 4.340 0.000 0.000 0.271 15 L C -0.090 176.731 176.870 -0.082 0.000 1.002 15 L CA -0.753 54.056 54.840 -0.051 0.000 0.818 15 L CB 1.948 43.974 42.059 -0.056 0.000 1.298 15 L HN 0.545 nan 8.230 nan 0.000 0.420 16 E N 1.972 122.137 120.200 -0.059 0.000 2.134 16 E HA 0.624 4.974 4.350 0.000 0.000 0.278 16 E C -1.137 175.426 176.600 -0.061 0.000 0.959 16 E CA -0.388 55.974 56.400 -0.064 0.000 0.783 16 E CB 0.999 30.674 29.700 -0.042 0.000 1.095 16 E HN 0.380 nan 8.360 nan 0.000 0.399 17 V N 0.779 120.648 119.914 -0.075 0.000 3.160 17 V HA 0.676 4.796 4.120 0.000 0.000 0.310 17 V C -0.633 175.424 176.094 -0.061 0.000 1.181 17 V CA -1.018 61.242 62.300 -0.066 0.000 1.047 17 V CB 2.117 33.893 31.823 -0.079 0.000 1.068 17 V HN 0.507 nan 8.190 nan 0.000 0.441 18 E N 1.347 121.517 120.200 -0.050 0.000 2.221 18 E HA 0.477 4.827 4.350 0.000 0.000 0.268 18 E C -2.314 174.259 176.600 -0.045 0.000 0.933 18 E CA -2.179 54.195 56.400 -0.044 0.000 0.809 18 E CB 2.175 31.856 29.700 -0.032 0.000 1.190 18 E HN 0.515 nan 8.360 nan 0.000 0.406 19 P HA -0.096 nan 4.420 nan 0.000 0.230 19 P C 1.076 178.359 177.300 -0.028 0.000 1.158 19 P CA 0.986 64.061 63.100 -0.041 0.000 0.769 19 P CB 0.276 31.954 31.700 -0.037 0.000 0.807 20 S N -2.631 113.054 115.700 -0.025 0.000 2.496 20 S HA -0.004 4.466 4.470 0.000 0.000 0.224 20 S C 0.759 175.351 174.600 -0.013 0.000 0.996 20 S CA -0.001 58.188 58.200 -0.017 0.000 0.927 20 S CB -0.841 62.349 63.200 -0.016 0.000 0.774 20 S HN 0.007 nan 8.310 nan 0.000 0.524 21 D N 3.766 124.155 120.400 -0.019 0.000 2.458 21 D HA 0.197 4.838 4.640 0.000 0.000 0.243 21 D C 0.682 176.979 176.300 -0.005 0.000 1.146 21 D CA 0.600 54.591 54.000 -0.016 0.000 0.877 21 D CB 1.145 41.929 40.800 -0.027 0.000 1.176 21 D HN 0.524 nan 8.370 nan 0.000 0.461 22 T N -0.771 113.784 114.554 0.002 0.000 2.816 22 T HA 0.171 4.521 4.350 0.000 0.000 0.282 22 T C 1.776 176.484 174.700 0.013 0.000 0.993 22 T CA -0.911 61.199 62.100 0.017 0.000 0.994 22 T CB 0.806 69.684 68.868 0.016 0.000 1.025 22 T HN 0.119 nan 8.240 nan 0.000 0.529 23 I N 0.496 121.084 120.570 0.029 0.000 2.423 23 I HA -0.095 4.075 4.170 0.000 0.000 0.254 23 I C 2.259 178.377 176.117 0.002 0.000 1.151 23 I CA 1.239 62.545 61.300 0.010 0.000 1.421 23 I CB -1.688 36.325 38.000 0.022 0.000 1.079 23 I HN 0.719 nan 8.210 nan 0.000 0.431 24 E N 0.803 121.008 120.200 0.008 0.000 2.072 24 E HA -0.123 4.228 4.350 0.000 0.000 0.190 24 E C 2.026 178.625 176.600 -0.002 0.000 0.982 24 E CA 0.713 57.116 56.400 0.004 0.000 0.803 24 E CB -0.241 29.464 29.700 0.007 0.000 0.755 24 E HN 0.413 nan 8.360 nan 0.000 0.453 25 N N 0.198 118.896 118.700 -0.004 0.000 2.137 25 N HA -0.159 4.581 4.740 0.000 0.000 0.190 25 N C 1.716 177.218 175.510 -0.014 0.000 1.017 25 N CA 1.354 54.398 53.050 -0.009 0.000 0.859 25 N CB 0.048 38.528 38.487 -0.011 0.000 1.002 25 N HN 0.048 nan 8.380 nan 0.000 0.428 26 V N 1.454 121.357 119.914 -0.018 0.000 2.346 26 V HA -0.127 3.993 4.120 0.000 0.000 0.244 26 V C 2.185 178.268 176.094 -0.018 0.000 1.037 26 V CA 1.272 63.557 62.300 -0.025 0.000 1.029 26 V CB -0.283 31.517 31.823 -0.037 0.000 0.663 26 V HN 0.220 nan 8.190 nan 0.000 0.454 27 K N 0.436 120.828 120.400 -0.013 0.000 2.103 27 K HA -0.179 4.142 4.320 0.000 0.000 0.207 27 K C 2.255 178.851 176.600 -0.006 0.000 1.048 27 K CA 1.515 57.797 56.287 -0.008 0.000 0.930 27 K CB -0.385 32.113 32.500 -0.004 0.000 0.716 27 K HN 0.484 nan 8.250 nan 0.000 0.444 28 A N 1.835 124.651 122.820 -0.006 0.000 1.898 28 A HA -0.180 4.140 4.320 0.000 0.000 0.216 28 A C 1.834 179.414 177.584 -0.006 0.000 1.181 28 A CA 1.415 53.449 52.037 -0.005 0.000 0.620 28 A CB -0.232 18.765 19.000 -0.005 0.000 0.819 28 A HN 0.193 nan 8.150 nan 0.000 0.442 29 K N -0.476 119.918 120.400 -0.010 0.000 2.147 29 K HA -0.008 4.312 4.320 0.000 0.000 0.205 29 K C 1.688 178.283 176.600 -0.008 0.000 1.049 29 K CA 1.329 57.609 56.287 -0.011 0.000 0.936 29 K CB -0.288 32.202 32.500 -0.018 0.000 0.722 29 K HN 0.555 nan 8.250 nan 0.000 0.446 30 I N 0.843 121.408 120.570 -0.007 0.000 2.406 30 I HA -0.217 3.953 4.170 0.000 0.000 0.249 30 I C 2.706 178.823 176.117 -0.000 0.000 1.122 30 I CA 0.842 62.140 61.300 -0.003 0.000 1.431 30 I CB -0.183 37.815 38.000 -0.003 0.000 1.087 30 I HN 0.219 nan 8.210 nan 0.000 0.424 31 Q N 1.132 120.931 119.800 -0.001 0.000 2.181 31 Q HA -0.244 4.096 4.340 0.000 0.000 0.205 31 Q C 1.485 177.485 176.000 0.000 0.000 0.980 31 Q CA 1.828 57.631 55.803 0.001 0.000 0.862 31 Q CB 0.132 28.870 28.738 0.000 0.000 0.905 31 Q HN 0.441 nan 8.270 nan 0.000 0.429 32 D N 0.462 120.862 120.400 -0.001 0.000 2.085 32 D HA -0.114 4.526 4.640 0.000 0.000 0.199 32 D C 1.480 177.781 176.300 0.001 0.000 0.981 32 D CA 1.285 55.285 54.000 -0.001 0.000 0.834 32 D CB -0.073 40.725 40.800 -0.002 0.000 0.992 32 D HN 0.251 nan 8.370 nan 0.000 0.457 33 K N 0.188 120.589 120.400 0.001 0.000 2.439 33 K HA -0.015 4.305 4.320 0.000 0.000 0.197 33 K C 0.627 177.229 176.600 0.004 0.000 1.041 33 K CA 0.767 57.055 56.287 0.003 0.000 0.970 33 K CB 0.367 32.869 32.500 0.004 0.000 0.773 33 K HN 0.130 nan 8.250 nan 0.000 0.479 34 E N -1.038 119.164 120.200 0.004 0.000 2.744 34 E HA 0.062 4.412 4.350 0.000 0.000 0.210 34 E C 0.435 177.038 176.600 0.005 0.000 0.950 34 E CA 0.254 56.657 56.400 0.005 0.000 1.282 34 E CB 1.233 30.937 29.700 0.007 0.000 1.123 34 E HN 0.314 nan 8.360 nan 0.000 0.544 35 G N 2.389 111.191 108.800 0.003 0.000 2.233 35 G HA2 -0.308 3.652 3.960 0.000 0.000 0.270 35 G HA3 -0.308 3.652 3.960 0.000 0.000 0.270 35 G C 0.411 175.313 174.900 0.004 0.000 1.011 35 G CA 0.805 45.907 45.100 0.003 0.000 0.762 35 G HN 0.294 nan 8.290 nan 0.000 0.511 36 I N 0.758 121.330 120.570 0.004 0.000 2.396 36 I HA 0.305 4.475 4.170 0.000 0.000 0.292 36 I C -2.025 174.095 176.117 0.004 0.000 0.999 36 I CA -2.603 58.700 61.300 0.005 0.000 1.310 36 I CB 1.489 39.493 38.000 0.007 0.000 1.404 36 I HN -0.171 nan 8.210 nan 0.000 0.496 37 P HA 0.157 nan 4.420 nan 0.000 0.276 37 P C -2.159 175.143 177.300 0.005 0.000 1.243 37 P CA -1.363 61.739 63.100 0.004 0.000 0.768 37 P CB 0.278 31.980 31.700 0.004 0.000 0.856 38 P HA -0.187 nan 4.420 nan 0.000 0.226 38 P C 0.796 178.099 177.300 0.005 0.000 1.146 38 P CA 1.328 64.430 63.100 0.004 0.000 0.773 38 P CB -0.120 31.581 31.700 0.003 0.000 0.772 39 D N -1.256 119.148 120.400 0.006 0.000 2.323 39 D HA -0.113 4.528 4.640 0.000 0.000 0.209 39 D C 1.560 177.864 176.300 0.007 0.000 0.973 39 D CA 0.857 54.861 54.000 0.007 0.000 0.874 39 D CB -0.797 40.007 40.800 0.006 0.000 0.930 39 D HN 0.221 nan 8.370 nan 0.000 0.521 40 Q N -0.277 119.527 119.800 0.007 0.000 2.402 40 Q HA 0.090 4.431 4.340 0.000 0.000 0.206 40 Q C 0.289 176.295 176.000 0.009 0.000 0.919 40 Q CA 0.176 55.983 55.803 0.008 0.000 0.923 40 Q CB 0.394 29.136 28.738 0.008 0.000 1.048 40 Q HN 0.412 nan 8.270 nan 0.000 0.515 41 Q N 1.262 121.067 119.800 0.009 0.000 2.286 41 Q HA 0.243 4.583 4.340 0.000 0.000 0.257 41 Q C -0.498 175.508 176.000 0.010 0.000 0.941 41 Q CA 0.072 55.880 55.803 0.010 0.000 0.912 41 Q CB 0.839 29.581 28.738 0.007 0.000 1.192 41 Q HN -0.107 nan 8.270 nan 0.000 0.410 42 R N 3.027 123.535 120.500 0.013 0.000 2.388 42 R HA 0.430 4.770 4.340 0.000 0.000 0.314 42 R C -0.794 175.516 176.300 0.017 0.000 0.959 42 R CA -0.476 55.632 56.100 0.012 0.000 0.851 42 R CB 0.837 31.145 30.300 0.014 0.000 1.168 42 R HN 0.585 nan 8.270 nan 0.000 0.472 43 L N 4.319 125.544 121.223 0.004 0.000 2.334 43 L HA 0.588 4.929 4.340 0.000 0.000 0.277 43 L C 0.209 177.084 176.870 0.009 0.000 1.075 43 L CA -0.559 54.285 54.840 0.007 0.000 0.804 43 L CB 0.970 43.015 42.059 -0.024 0.000 1.174 43 L HN 0.412 nan 8.230 nan 0.000 0.438 44 I N 2.558 123.163 120.570 0.058 0.000 2.534 44 I HA 0.321 4.491 4.170 0.000 0.000 0.288 44 I C -1.270 174.943 176.117 0.161 0.000 1.077 44 I CA -0.392 60.952 61.300 0.073 0.000 1.051 44 I CB 2.410 40.449 38.000 0.065 0.000 1.234 44 I HN 0.329 nan 8.210 nan 0.000 0.425 45 F N 6.271 126.191 119.950 -0.051 0.000 2.507 45 F HA 0.686 5.214 4.527 0.001 0.000 0.328 45 F C 0.662 176.466 175.800 0.007 0.000 1.136 45 F CA -0.853 57.131 58.000 -0.026 0.000 0.930 45 F CB 1.643 40.585 39.000 -0.096 0.000 1.166 45 F HN 0.677 nan 8.300 nan 0.000 0.436 46 A N 4.333 126.756 122.820 -0.660 0.000 2.415 46 A HA 0.138 4.459 4.320 0.000 0.000 0.292 46 A C 1.695 179.128 177.584 -0.251 0.000 1.452 46 A CA 1.592 53.304 52.037 -0.542 0.000 0.750 46 A CB -2.058 16.441 19.000 -0.834 0.000 1.099 46 A HN 2.690 nan 8.150 nan 0.000 0.391 47 G N -1.385 107.333 108.800 -0.137 0.000 2.245 47 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 47 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 47 G C 0.252 175.129 174.900 -0.037 0.000 0.985 47 G CA 1.478 46.531 45.100 -0.077 0.000 0.625 47 G HN 1.424 nan 8.290 nan 0.000 0.536 48 K N 0.671 121.058 120.400 -0.023 0.000 2.138 48 K HA 0.502 4.822 4.320 0.000 0.000 0.263 48 K C 0.211 176.820 176.600 0.016 0.000 0.965 48 K CA -0.644 55.659 56.287 0.027 0.000 0.868 48 K CB 0.817 33.372 32.500 0.093 0.000 1.083 48 K HN 0.238 nan 8.250 nan 0.000 0.443 49 Q N 4.592 124.403 119.800 0.018 0.000 2.286 49 Q HA 0.185 4.525 4.340 0.000 0.000 0.257 49 Q C -0.813 175.164 176.000 -0.038 0.000 0.941 49 Q CA -0.495 55.306 55.803 -0.003 0.000 0.912 49 Q CB 0.732 29.477 28.738 0.012 0.000 1.192 49 Q HN 0.559 nan 8.270 nan 0.000 0.410 50 L N 3.914 125.060 121.223 -0.129 0.000 2.360 50 L HA 0.224 4.564 4.340 0.000 0.000 0.276 50 L C 0.430 177.283 176.870 -0.029 0.000 1.121 50 L CA 0.042 54.724 54.840 -0.263 0.000 0.845 50 L CB 0.546 42.382 42.059 -0.372 0.000 1.143 50 L HN 0.691 nan 8.230 nan 0.000 0.452 51 E N 3.142 123.423 120.200 0.134 0.000 2.249 51 E HA 0.093 4.443 4.350 0.000 0.000 0.280 51 E C -0.819 175.856 176.600 0.124 0.000 1.016 51 E CA -0.930 55.554 56.400 0.140 0.000 0.830 51 E CB 1.094 30.900 29.700 0.177 0.000 1.081 51 E HN 0.442 nan 8.360 nan 0.000 0.395 52 D N 2.697 123.140 120.400 0.072 0.000 2.443 52 D HA 0.157 4.797 4.640 0.000 0.000 0.239 52 D C 0.920 177.255 176.300 0.059 0.000 1.136 52 D CA 1.636 55.669 54.000 0.055 0.000 0.879 52 D CB 1.125 41.945 40.800 0.035 0.000 1.195 52 D HN 0.819 nan 8.370 nan 0.000 0.443 53 G N 1.968 110.799 108.800 0.051 0.000 2.176 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 53 G C 0.440 175.365 174.900 0.043 0.000 0.986 53 G CA -0.207 44.916 45.100 0.038 0.000 0.643 53 G HN 0.503 nan 8.290 nan 0.000 0.522 54 R N 0.357 120.905 120.500 0.079 0.000 2.782 54 R HA 0.706 5.046 4.340 0.000 0.000 0.258 54 R C 0.485 176.848 176.300 0.105 0.000 1.055 54 R CA 0.080 56.225 56.100 0.077 0.000 1.065 54 R CB 1.117 31.471 30.300 0.090 0.000 1.172 54 R HN 0.375 nan 8.270 nan 0.000 0.510 55 T N -2.414 112.184 114.554 0.073 0.000 2.937 55 T HA 0.321 4.672 4.350 0.000 0.000 0.283 55 T C 1.600 176.375 174.700 0.125 0.000 1.012 55 T CA -0.928 61.212 62.100 0.067 0.000 0.997 55 T CB 0.785 69.663 68.868 0.017 0.000 1.136 55 T HN 0.424 nan 8.240 nan 0.000 0.551 56 L N 0.996 122.253 121.223 0.057 0.000 2.012 56 L HA -0.120 4.220 4.340 0.000 0.000 0.210 56 L C 3.210 180.098 176.870 0.031 0.000 1.073 56 L CA 1.897 56.751 54.840 0.023 0.000 0.748 56 L CB -0.964 41.056 42.059 -0.065 0.000 0.891 56 L HN 0.954 nan 8.230 nan 0.000 0.431 57 S N -0.930 114.770 115.700 0.000 0.000 2.400 57 S HA -0.213 4.257 4.470 0.000 0.000 0.232 57 S C 1.517 176.105 174.600 -0.020 0.000 1.025 57 S CA 1.407 59.600 58.200 -0.013 0.000 0.993 57 S CB -0.523 62.664 63.200 -0.021 0.000 0.808 57 S HN 0.369 nan 8.310 nan 0.000 0.478 58 D N 0.440 120.811 120.400 -0.049 0.000 2.265 58 D HA -0.047 4.594 4.640 0.000 0.000 0.208 58 D C 0.756 176.874 176.300 -0.302 0.000 0.977 58 D CA 1.034 54.921 54.000 -0.188 0.000 0.871 58 D CB -0.264 40.370 40.800 -0.277 0.000 0.925 58 D HN 0.633 nan 8.370 nan 0.000 0.485 59 Y N -0.295 119.996 120.300 -0.015 0.000 2.467 59 Y HA 0.178 4.728 4.550 0.000 0.000 0.250 59 Y C 0.675 176.592 175.900 0.028 0.000 1.155 59 Y CA -0.318 57.795 58.100 0.022 0.000 1.249 59 Y CB -0.040 38.412 38.460 -0.014 0.000 1.146 59 Y HN -0.099 nan 8.280 nan 0.000 0.524 60 N N 1.091 119.847 118.700 0.093 0.000 2.754 60 N HA -0.219 4.521 4.740 0.000 0.000 0.248 60 N C -0.887 174.631 175.510 0.013 0.000 1.093 60 N CA -0.080 53.008 53.050 0.064 0.000 0.699 60 N CB -0.981 37.571 38.487 0.107 0.000 1.016 60 N HN 0.250 nan 8.380 nan 0.000 0.552 61 I N 1.843 122.318 120.570 -0.157 0.000 2.352 61 I HA 0.093 4.263 4.170 0.000 0.000 0.290 61 I C 0.756 176.765 176.117 -0.180 0.000 1.036 61 I CA 0.105 61.174 61.300 -0.386 0.000 1.336 61 I CB 1.172 38.796 38.000 -0.626 0.000 1.407 61 I HN 0.195 nan 8.210 nan 0.000 0.497 62 Q N 5.224 124.959 119.800 -0.109 0.000 2.486 62 Q HA 0.402 4.743 4.340 0.000 0.000 0.274 62 Q C -0.538 175.414 176.000 -0.081 0.000 1.076 62 Q CA -1.203 54.561 55.803 -0.065 0.000 0.872 62 Q CB 1.475 30.207 28.738 -0.011 0.000 1.383 62 Q HN 0.489 nan 8.270 nan 0.000 0.478 63 K N 0.537 120.893 120.400 -0.072 0.000 2.485 63 K HA -0.070 4.251 4.320 0.000 0.000 0.277 63 K C -0.573 175.964 176.600 -0.105 0.000 0.990 63 K CA 0.440 56.663 56.287 -0.106 0.000 0.994 63 K CB 0.366 32.820 32.500 -0.077 0.000 0.906 63 K HN 0.682 nan 8.250 nan 0.000 0.488 64 E N -0.580 119.478 120.200 -0.238 0.000 3.801 64 E HA -0.196 4.154 4.350 0.000 0.000 0.319 64 E C -0.672 175.904 176.600 -0.041 0.000 0.784 64 E CA 0.789 57.045 56.400 -0.240 0.000 1.183 64 E CB -1.332 28.410 29.700 0.071 0.000 1.601 64 E HN 0.736 nan 8.360 nan 0.000 0.441 65 S N 0.327 115.989 115.700 -0.064 0.000 2.589 65 S HA 0.254 4.724 4.470 0.000 0.000 0.265 65 S C 0.279 174.967 174.600 0.147 0.000 1.342 65 S CA 0.191 58.449 58.200 0.096 0.000 1.005 65 S CB 1.140 64.351 63.200 0.019 0.000 0.909 65 S HN 0.173 nan 8.310 nan 0.000 0.555 66 T N 2.798 117.517 114.554 0.276 0.000 2.809 66 T HA 0.509 4.859 4.350 0.000 0.000 0.284 66 T C -0.559 174.276 174.700 0.226 0.000 0.992 66 T CA -0.486 61.750 62.100 0.227 0.000 0.957 66 T CB 0.382 69.357 68.868 0.178 0.000 0.942 66 T HN 0.329 nan 8.240 nan 0.000 0.439 67 L N 2.843 124.129 121.223 0.105 0.000 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