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 1pk1_1_B DATA FIRST_RESID 11 DATA SEQUENCE RSQPIDWTIE EVIQYIESND NSLAVHGDLF RKHEIDGKAL LRLNSERMMK DATA SEQUENCE YMGLKLGPAL KICNLVNKVN 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 11 R HA 0.000 nan 4.340 nan 0.000 0.000 11 R C 0.000 176.367 176.300 0.112 0.000 0.000 11 R CA 0.000 56.141 56.100 0.068 0.000 0.000 11 R CB 0.000 30.328 30.300 0.047 0.000 0.000 12 S N 2.156 117.935 115.700 0.132 0.000 2.558 12 S HA 0.087 4.566 4.470 0.016 0.000 0.287 12 S C 0.304 175.113 174.600 0.347 0.000 1.321 12 S CA -0.124 58.191 58.200 0.192 0.000 1.048 12 S CB 1.000 64.323 63.200 0.204 0.000 0.844 12 S HN 0.003 nan 8.310 nan 0.000 0.512 13 Q N 1.936 121.852 119.800 0.193 0.000 2.212 13 Q HA 0.364 4.714 4.340 0.016 0.000 0.238 13 Q C -1.669 173.999 176.000 -0.553 0.000 0.955 13 Q CA -2.345 53.472 55.803 0.023 0.000 0.906 13 Q CB 0.049 28.735 28.738 -0.087 0.000 1.215 13 Q HN 0.372 nan 8.270 nan 0.000 0.478 14 P HA -0.272 nan 4.420 nan 0.000 0.218 14 P C 1.368 178.054 177.300 -1.024 0.000 1.132 14 P CA 1.539 63.357 63.100 -2.137 0.000 0.968 14 P CB -0.053 30.858 31.700 -1.315 0.000 0.783 15 I N -1.098 119.156 120.570 -0.526 0.000 2.502 15 I HA -0.234 3.946 4.170 0.016 0.000 0.258 15 I C 0.478 176.516 176.117 -0.132 0.000 1.172 15 I CA 1.831 62.979 61.300 -0.253 0.000 1.430 15 I CB -0.162 37.737 38.000 -0.168 0.000 1.086 15 I HN -0.042 nan 8.210 nan 0.000 0.440 16 D N -0.363 119.968 120.400 -0.116 0.000 2.368 16 D HA 0.009 4.658 4.640 0.016 0.000 0.218 16 D C -0.096 176.331 176.300 0.211 0.000 1.112 16 D CA -0.082 53.943 54.000 0.042 0.000 0.834 16 D CB -0.022 40.809 40.800 0.050 0.000 0.953 16 D HN 0.213 nan 8.370 nan 0.000 0.505 17 W N 2.825 124.126 121.300 0.001 0.000 2.170 17 W HA 0.122 4.787 4.660 0.008 0.000 0.336 17 W C 1.426 177.963 176.519 0.029 0.000 1.283 17 W CA -0.908 56.445 57.345 0.012 0.000 1.224 17 W CB 0.060 29.526 29.460 0.010 0.000 1.132 17 W HN -0.210 nan 8.180 nan 0.000 0.571 18 T N -0.486 114.206 114.554 0.230 0.000 2.824 18 T HA 0.342 4.702 4.350 0.016 0.000 0.277 18 T C 1.343 176.133 174.700 0.149 0.000 0.975 18 T CA -0.621 61.564 62.100 0.142 0.000 0.966 18 T CB 0.889 69.803 68.868 0.078 0.000 1.054 18 T HN 0.336 nan 8.240 nan 0.000 0.533 19 I N 0.519 121.164 120.570 0.126 0.000 2.208 19 I HA -0.150 4.029 4.170 0.016 0.000 0.245 19 I C 2.715 178.901 176.117 0.115 0.000 1.097 19 I CA 1.349 62.737 61.300 0.146 0.000 1.363 19 I CB -0.352 37.723 38.000 0.125 0.000 1.051 19 I HN 0.657 nan 8.210 nan 0.000 0.413 20 E N 0.770 121.006 120.200 0.061 0.000 2.106 20 E HA -0.202 4.157 4.350 0.016 0.000 0.192 20 E C 2.022 178.599 176.600 -0.040 0.000 0.984 20 E CA 1.074 57.483 56.400 0.016 0.000 0.806 20 E CB -0.214 29.486 29.700 -0.001 0.000 0.750 20 E HN 0.569 nan 8.360 nan 0.000 0.458 21 E N 0.272 120.428 120.200 -0.074 0.000 2.106 21 E HA -0.102 4.258 4.350 0.016 0.000 0.192 21 E C 2.174 178.608 176.600 -0.277 0.000 0.984 21 E CA 0.811 57.050 56.400 -0.268 0.000 0.806 21 E CB 0.105 29.566 29.700 -0.398 0.000 0.750 21 E HN 0.022 nan 8.360 nan 0.000 0.458 22 V N 1.459 121.386 119.914 0.022 0.000 2.358 22 V HA -0.242 3.887 4.120 0.016 0.000 0.246 22 V C 2.201 178.361 176.094 0.110 0.000 1.047 22 V CA 1.428 63.867 62.300 0.231 0.000 1.035 22 V CB -0.311 31.745 31.823 0.389 0.000 0.658 22 V HN 0.272 nan 8.190 nan 0.000 0.452 23 I N -0.124 120.463 120.570 0.028 0.000 2.315 23 I HA -0.268 3.912 4.170 0.016 0.000 0.248 23 I C 2.620 178.669 176.117 -0.113 0.000 1.117 23 I CA 1.577 62.824 61.300 -0.088 0.000 1.404 23 I CB -0.335 37.641 38.000 -0.040 0.000 1.071 23 I HN 0.358 nan 8.210 nan 0.000 0.419 24 Q N 0.687 120.427 119.800 -0.101 0.000 2.124 24 Q HA -0.271 4.078 4.340 0.016 0.000 0.202 24 Q C 2.105 178.040 176.000 -0.107 0.000 0.977 24 Q CA 1.880 57.613 55.803 -0.117 0.000 0.850 24 Q CB -0.576 28.076 28.738 -0.142 0.000 0.901 24 Q HN 0.562 nan 8.270 nan 0.000 0.429 25 Y N 0.151 120.309 120.300 -0.237 0.000 2.114 25 Y HA -0.186 4.368 4.550 0.007 0.000 0.284 25 Y C 1.697 177.552 175.900 -0.076 0.000 1.143 25 Y CA 1.652 59.651 58.100 -0.169 0.000 1.135 25 Y CB -0.370 38.003 38.460 -0.145 0.000 0.980 25 Y HN 0.134 nan 8.280 nan 0.000 0.499 26 I N 0.827 121.221 120.570 -0.292 0.000 2.127 26 I HA -0.293 3.886 4.170 0.016 0.000 0.241 26 I C 2.314 178.245 176.117 -0.311 0.000 1.075 26 I CA 1.881 62.948 61.300 -0.388 0.000 1.334 26 I CB -1.458 36.330 38.000 -0.354 0.000 1.040 26 I HN 0.377 nan 8.210 nan 0.000 0.405 27 E N 0.777 120.837 120.200 -0.233 0.000 2.106 27 E HA -0.165 4.194 4.350 0.016 0.000 0.192 27 E C 2.187 178.698 176.600 -0.149 0.000 0.984 27 E CA 1.623 57.919 56.400 -0.173 0.000 0.806 27 E CB -0.073 29.543 29.700 -0.140 0.000 0.750 27 E HN 0.540 nan 8.360 nan 0.000 0.458 28 S N 0.344 115.954 115.700 -0.151 0.000 2.481 28 S HA -0.001 4.478 4.470 0.016 0.000 0.231 28 S C 1.529 176.056 174.600 -0.122 0.000 0.996 28 S CA 0.537 58.670 58.200 -0.112 0.000 0.942 28 S CB 0.058 63.208 63.200 -0.082 0.000 0.768 28 S HN 0.162 nan 8.310 nan 0.000 0.520 29 N N 0.767 119.348 118.700 -0.199 0.000 2.414 29 N HA 0.092 4.842 4.740 0.016 0.000 0.177 29 N C -0.663 174.758 175.510 -0.148 0.000 1.062 29 N CA 0.517 53.453 53.050 -0.190 0.000 0.890 29 N CB 0.356 38.642 38.487 -0.335 0.000 1.070 29 N HN 0.386 nan 8.380 nan 0.000 0.454 30 D N 0.320 120.625 120.400 -0.157 0.000 2.328 30 D HA 0.091 4.740 4.640 0.016 0.000 0.243 30 D C 0.195 176.435 176.300 -0.100 0.000 1.324 30 D CA -0.319 53.616 54.000 -0.109 0.000 0.966 30 D CB 0.086 40.824 40.800 -0.103 0.000 1.324 30 D HN -0.062 nan 8.370 nan 0.000 0.549 31 N N 1.465 120.116 118.700 -0.082 0.000 2.348 31 N HA -0.187 4.562 4.740 0.016 0.000 0.185 31 N C 1.256 176.722 175.510 -0.073 0.000 1.019 31 N CA 1.392 54.396 53.050 -0.077 0.000 0.880 31 N CB 0.396 38.846 38.487 -0.061 0.000 0.965 31 N HN 0.350 nan 8.380 nan 0.000 0.437 32 S N -0.169 115.495 115.700 -0.060 0.000 2.515 32 S HA 0.015 4.494 4.470 0.016 0.000 0.231 32 S C 1.820 176.384 174.600 -0.060 0.000 0.987 32 S CA 0.237 58.405 58.200 -0.053 0.000 0.936 32 S CB -0.162 63.022 63.200 -0.028 0.000 0.766 32 S HN 0.324 nan 8.310 nan 0.000 0.528 33 L N 0.440 121.629 121.223 -0.056 0.000 2.585 33 L HA 0.376 4.726 4.340 0.016 0.000 0.226 33 L C 2.671 179.481 176.870 -0.101 0.000 1.113 33 L CA 0.442 55.272 54.840 -0.016 0.000 0.876 33 L CB -0.386 41.667 42.059 -0.010 0.000 1.072 33 L HN 0.396 nan 8.230 nan 0.000 0.468 34 A N 0.031 122.774 122.820 -0.128 0.000 2.024 34 A HA -0.196 4.133 4.320 0.016 0.000 0.220 34 A C 2.347 179.849 177.584 -0.137 0.000 1.164 34 A CA 1.729 53.690 52.037 -0.126 0.000 0.643 34 A CB -0.674 18.265 19.000 -0.103 0.000 0.806 34 A HN 0.220 nan 8.150 nan 0.000 0.451 35 V N -0.199 119.579 119.914 -0.226 0.000 2.720 35 V HA -0.187 3.943 4.120 0.016 0.000 0.256 35 V C 1.734 177.688 176.094 -0.235 0.000 1.082 35 V CA 2.080 64.223 62.300 -0.261 0.000 1.101 35 V CB -0.977 30.631 31.823 -0.359 0.000 0.693 35 V HN 0.731 nan 8.190 nan 0.000 0.479 36 H N -0.344 118.741 119.070 0.025 0.000 2.539 36 H HA 0.288 4.853 4.556 0.014 0.000 0.269 36 H C 2.072 177.482 175.328 0.136 0.000 0.980 36 H CA 0.511 56.620 56.048 0.102 0.000 1.152 36 H CB -0.207 29.642 29.762 0.146 0.000 1.407 36 H HN 0.521 nan 8.280 nan 0.000 0.564 37 G N 1.335 110.191 108.800 0.093 0.000 2.476 37 G HA2 -0.275 3.694 3.960 0.016 0.000 0.218 37 G HA3 -0.275 3.694 3.960 0.016 0.000 0.218 37 G C 1.313 176.321 174.900 0.181 0.000 1.164 37 G CA 0.832 45.971 45.100 0.066 0.000 0.768 37 G HN 0.305 nan 8.290 nan 0.000 0.560 38 D N -0.125 120.366 120.400 0.152 0.000 2.219 38 D HA -0.059 4.590 4.640 0.016 0.000 0.205 38 D C 2.323 178.747 176.300 0.205 0.000 0.970 38 D CA 0.308 54.396 54.000 0.147 0.000 0.851 38 D CB -0.145 40.714 40.800 0.099 0.000 0.943 38 D HN 0.243 nan 8.370 nan 0.000 0.488 39 L N -0.291 121.103 121.223 0.285 0.000 2.093 39 L HA -0.067 4.282 4.340 0.016 0.000 0.208 39 L C 1.821 178.892 176.870 0.335 0.000 1.085 39 L CA 1.332 56.361 54.840 0.314 0.000 0.755 39 L CB -0.607 41.644 42.059 0.319 0.000 0.904 39 L HN -0.133 nan 8.230 nan 0.000 0.435 40 F N -0.024 120.017 119.950 0.153 0.000 2.186 40 F HA -0.115 4.422 4.527 0.018 0.000 0.299 40 F C 2.562 178.439 175.800 0.129 0.000 1.090 40 F CA 1.216 59.301 58.000 0.141 0.000 1.307 40 F CB -0.456 38.612 39.000 0.113 0.000 1.019 40 F HN 0.057 nan 8.300 nan 0.000 0.489 41 R N -0.116 120.547 120.500 0.272 0.000 2.066 41 R HA -0.156 4.193 4.340 0.016 0.000 0.232 41 R C 2.154 178.513 176.300 0.098 0.000 1.131 41 R CA 1.384 57.578 56.100 0.158 0.000 0.955 41 R CB -0.423 29.948 30.300 0.119 0.000 0.851 41 R HN 0.055 nan 8.270 nan 0.000 0.432 42 K N 0.479 120.932 120.400 0.087 0.000 2.063 42 K HA -0.156 4.174 4.320 0.016 0.000 0.208 42 K C 1.557 178.073 176.600 -0.139 0.000 1.048 42 K CA 1.573 57.846 56.287 -0.023 0.000 0.928 42 K CB -0.155 32.334 32.500 -0.019 0.000 0.713 42 K HN 0.315 nan 8.250 nan 0.000 0.442 43 H N 0.499 119.566 119.070 -0.006 0.000 2.539 43 H HA 0.101 4.666 4.556 0.016 0.000 0.267 43 H C -0.432 174.880 175.328 -0.028 0.000 0.982 43 H CA 0.668 56.692 56.048 -0.041 0.000 1.146 43 H CB 0.130 29.828 29.762 -0.105 0.000 1.382 43 H HN 0.353 nan 8.280 nan 0.000 0.577 44 E N 0.808 121.052 120.200 0.073 0.000 2.252 44 E HA -0.165 4.194 4.350 0.016 0.000 0.218 44 E C -0.569 176.083 176.600 0.085 0.000 1.253 44 E CA -0.095 56.348 56.400 0.071 0.000 0.705 44 E CB -0.929 28.794 29.700 0.037 0.000 1.172 44 E HN 0.304 nan 8.360 nan 0.000 0.369 45 I N 2.683 123.318 120.570 0.107 0.000 2.293 45 I HA 0.040 4.219 4.170 0.016 0.000 0.299 45 I C 1.096 177.329 176.117 0.193 0.000 1.153 45 I CA 0.034 61.399 61.300 0.108 0.000 1.302 45 I CB -0.792 37.212 38.000 0.006 0.000 1.460 45 I HN 0.220 nan 8.210 nan 0.000 0.552 46 D N 4.103 124.593 120.400 0.151 0.000 2.511 46 D HA 0.205 4.855 4.640 0.016 0.000 0.276 46 D C 1.337 177.752 176.300 0.193 0.000 1.220 46 D CA -0.387 53.718 54.000 0.177 0.000 1.077 46 D CB 0.378 41.255 40.800 0.128 0.000 1.126 46 D HN 0.335 nan 8.370 nan 0.000 0.583 47 G N -0.352 108.578 108.800 0.215 0.000 2.491 47 G HA2 -0.379 3.590 3.960 0.016 0.000 0.218 47 G HA3 -0.379 3.590 3.960 0.016 0.000 0.218 47 G C 1.373 176.293 174.900 0.033 0.000 1.180 47 G CA 1.429 46.614 45.100 0.141 0.000 0.774 47 G HN 0.626 nan 8.290 nan 0.000 0.562 48 K N 0.580 120.997 120.400 0.027 0.000 2.063 48 K HA 0.001 4.330 4.320 0.016 0.000 0.208 48 K C 2.795 179.406 176.600 0.018 0.000 1.048 48 K CA 1.339 57.628 56.287 0.003 0.000 0.928 48 K CB -0.317 32.187 32.500 0.008 0.000 0.713 48 K HN 0.242 nan 8.250 nan 0.000 0.442 49 A N 1.200 124.046 122.820 0.043 0.000 1.930 49 A HA -0.128 4.201 4.320 0.016 0.000 0.217 49 A C 2.024 179.636 177.584 0.047 0.000 1.175 49 A CA 1.133 53.194 52.037 0.040 0.000 0.627 49 A CB -0.549 18.478 19.000 0.046 0.000 0.815 49 A HN 0.379 nan 8.150 nan 0.000 0.443 50 L N 0.032 121.310 121.223 0.091 0.000 2.012 50 L HA -0.140 4.209 4.340 0.016 0.000 0.210 50 L C 2.200 179.114 176.870 0.073 0.000 1.073 50 L CA 1.850 56.769 54.840 0.132 0.000 0.748 50 L CB -0.465 41.726 42.059 0.220 0.000 0.891 50 L HN 0.411 nan 8.230 nan 0.000 0.431 51 L N -0.835 120.400 121.223 0.021 0.000 2.362 51 L HA -0.137 4.212 4.340 0.016 0.000 0.219 51 L C 2.443 179.313 176.870 -0.000 0.000 1.134 51 L CA 0.912 55.746 54.840 -0.011 0.000 0.807 51 L CB -0.506 41.517 42.059 -0.059 0.000 0.927 51 L HN 0.308 nan 8.230 nan 0.000 0.447 52 R N -0.010 120.495 120.500 0.008 0.000 2.334 52 R HA 0.171 4.521 4.340 0.016 0.000 0.216 52 R C 0.573 176.879 176.300 0.011 0.000 0.905 52 R CA -0.166 55.939 56.100 0.008 0.000 1.064 52 R CB 0.306 30.611 30.300 0.009 0.000 1.046 52 R HN 0.227 nan 8.270 nan 0.000 0.508 53 L N 1.756 122.988 121.223 0.014 0.000 2.453 53 L HA 0.215 4.564 4.340 0.016 0.000 0.261 53 L C -0.403 176.469 176.870 0.002 0.000 1.179 53 L CA -0.439 54.403 54.840 0.002 0.000 0.813 53 L CB 0.962 43.023 42.059 0.003 0.000 1.110 53 L HN 0.324 nan 8.230 nan 0.000 0.466 54 N N -2.259 116.431 118.700 -0.017 0.000 2.708 54 N HA 0.156 4.906 4.740 0.016 0.000 0.257 54 N C 0.038 175.520 175.510 -0.046 0.000 1.373 54 N CA -0.275 52.762 53.050 -0.021 0.000 0.843 54 N CB 0.994 39.467 38.487 -0.022 0.000 1.503 54 N HN 0.405 nan 8.380 nan 0.000 0.504 55 S N -0.574 115.100 115.700 -0.043 0.000 2.370 55 S HA -0.207 4.272 4.470 0.016 0.000 0.226 55 S C 1.132 175.672 174.600 -0.099 0.000 1.033 55 S CA 1.037 59.202 58.200 -0.059 0.000 1.011 55 S CB -0.543 62.631 63.200 -0.043 0.000 0.852 55 S HN 0.588 nan 8.310 nan 0.000 0.457 56 E N 1.633 121.768 120.200 -0.108 0.000 2.058 56 E HA -0.084 4.275 4.350 0.016 0.000 0.194 56 E C 2.438 178.874 176.600 -0.273 0.000 0.997 56 E CA 0.991 57.293 56.400 -0.163 0.000 0.801 56 E CB -0.348 29.269 29.700 -0.138 0.000 0.746 56 E HN 0.523 nan 8.360 nan 0.000 0.450 57 R N 0.086 120.442 120.500 -0.241 0.000 2.081 57 R HA 0.021 4.370 4.340 0.016 0.000 0.235 57 R C 2.429 178.581 176.300 -0.246 0.000 1.131 57 R CA 0.872 56.794 56.100 -0.297 0.000 0.960 57 R CB -0.552 29.716 30.300 -0.052 0.000 0.856 57 R HN 0.293 nan 8.270 nan 0.000 0.436 58 M N -0.096 119.395 119.600 -0.180 0.000 2.175 58 M HA -0.099 4.390 4.480 0.016 0.000 0.264 58 M C 2.339 178.533 176.300 -0.178 0.000 1.063 58 M CA 1.664 56.855 55.300 -0.182 0.000 1.119 58 M CB -0.186 32.333 32.600 -0.134 0.000 1.377 58 M HN 0.093 nan 8.290 nan 0.000 0.415 59 M N -0.763 118.734 119.600 -0.171 0.000 2.160 59 M HA -0.143 4.346 4.480 0.016 0.000 0.264 59 M C 2.197 178.403 176.300 -0.156 0.000 1.073 59 M CA 1.359 56.574 55.300 -0.141 0.000 1.142 59 M CB -0.364 32.165 32.600 -0.119 0.000 1.358 59 M HN 0.006 nan 8.290 nan 0.000 0.422 60 K N 0.305 120.543 120.400 -0.269 0.000 2.062 60 K HA -0.076 4.253 4.320 0.016 0.000 0.205 60 K C 1.327 177.844 176.600 -0.138 0.000 1.051 60 K CA 1.718 57.818 56.287 -0.311 0.000 0.941 60 K CB -0.150 31.974 32.500 -0.627 0.000 0.719 60 K HN 0.436 nan 8.250 nan 0.000 0.440 61 Y N -1.667 118.594 120.300 -0.065 0.000 2.524 61 Y HA 0.188 4.747 4.550 0.015 0.000 0.270 61 Y C 1.765 177.599 175.900 -0.111 0.000 1.094 61 Y CA -0.110 57.959 58.100 -0.052 0.000 1.276 61 Y CB 0.314 38.744 38.460 -0.050 0.000 1.130 61 Y HN -0.100 nan 8.280 nan 0.000 0.536 62 M N -0.603 118.915 119.600 -0.137 0.000 2.382 62 M HA 0.276 4.765 4.480 0.016 0.000 0.247 62 M C 1.335 177.585 176.300 -0.084 0.000 1.104 62 M CA 0.678 55.783 55.300 -0.325 0.000 1.030 62 M CB 0.714 32.987 32.600 -0.546 0.000 1.424 62 M HN 0.378 nan 8.290 nan 0.000 0.486 63 G N 2.006 110.776 108.800 -0.049 0.000 2.153 63 G HA2 -0.246 3.723 3.960 0.016 0.000 0.252 63 G HA3 -0.246 3.723 3.960 0.016 0.000 0.252 63 G C -0.014 174.857 174.900 -0.048 0.000 0.994 63 G CA -0.116 44.972 45.100 -0.019 0.000 0.698 63 G HN 0.387 nan 8.290 nan 0.000 0.521 64 L N 0.208 121.368 121.223 -0.104 0.000 2.417 64 L HA 0.389 4.738 4.340 0.016 0.000 0.268 64 L C 0.988 177.800 176.870 -0.095 0.000 1.158 64 L CA -0.655 54.098 54.840 -0.145 0.000 0.819 64 L CB 0.558 42.497 42.059 -0.199 0.000 1.112 64 L HN -0.060 nan 8.230 nan 0.000 0.458 65 K N 1.491 121.847 120.400 -0.074 0.000 2.102 65 K HA 0.105 4.434 4.320 0.016 0.000 0.244 65 K C 0.766 177.341 176.600 -0.041 0.000 1.021 65 K CA -0.571 55.694 56.287 -0.037 0.000 0.913 65 K CB 0.738 33.236 32.500 -0.003 0.000 1.062 65 K HN 0.337 nan 8.250 nan 0.000 0.485 66 L N 2.102 123.309 121.223 -0.027 0.000 2.042 66 L HA -0.136 4.213 4.340 0.016 0.000 0.210 66 L C 1.909 178.772 176.870 -0.012 0.000 1.076 66 L CA 2.461 57.287 54.840 -0.024 0.000 0.749 66 L CB -1.129 40.919 42.059 -0.018 0.000 0.893 66 L HN 0.900 nan 8.230 nan 0.000 0.432 67 G N -0.482 108.318 108.800 -0.000 0.000 2.545 67 G HA2 -0.251 3.719 3.960 0.016 0.000 0.217 67 G HA3 -0.251 3.719 3.960 0.016 0.000 0.217 67 G C -0.536 174.375 174.900 0.017 0.000 1.218 67 G CA 1.029 46.136 45.100 0.012 0.000 0.787 67 G HN 0.371 nan 8.290 nan 0.000 0.571 68 P HA -0.031 nan 4.420 nan 0.000 0.215 68 P C 2.223 179.522 177.300 -0.002 0.000 1.153 68 P CA 2.014 65.126 63.100 0.021 0.000 0.853 68 P CB -0.170 31.500 31.700 -0.050 0.000 0.788 69 A N -0.579 122.224 122.820 -0.028 0.000 1.902 69 A HA -0.174 4.156 4.320 0.016 0.000 0.217 69 A C 2.217 179.806 177.584 0.007 0.000 1.181 69 A CA 1.453 53.479 52.037 -0.018 0.000 0.623 69 A CB -1.649 17.324 19.000 -0.044 0.000 0.818 69 A HN 0.105 nan 8.150 nan 0.000 0.443 70 L N -0.807 120.418 121.223 0.004 0.000 2.083 70 L HA -0.199 4.151 4.340 0.016 0.000 0.209 70 L C 2.575 179.458 176.870 0.022 0.000 1.083 70 L CA 1.651 56.497 54.840 0.011 0.000 0.752 70 L CB -0.468 41.595 42.059 0.006 0.000 0.899 70 L HN 0.404 nan 8.230 nan 0.000 0.433 71 K N 0.182 120.597 120.400 0.024 0.000 2.097 71 K HA -0.116 4.213 4.320 0.016 0.000 0.205 71 K C 2.048 178.669 176.600 0.035 0.000 1.050 71 K CA 1.181 57.483 56.287 0.024 0.000 0.938 71 K CB -0.109 32.405 32.500 0.023 0.000 0.718 71 K HN 0.263 nan 8.250 nan 0.000 0.442 72 I N 0.712 121.316 120.570 0.057 0.000 2.252 72 I HA -0.315 3.864 4.170 0.016 0.000 0.245 72 I C 2.408 178.590 176.117 0.107 0.000 1.102 72 I CA 0.826 62.185 61.300 0.099 0.000 1.385 72 I CB -0.311 37.792 38.000 0.172 0.000 1.064 72 I HN 0.222 nan 8.210 nan 0.000 0.414 73 C N 0.510 119.855 119.300 0.076 0.000 2.425 73 C HA -0.176 4.293 4.460 0.016 0.000 0.277 73 C C 2.719 177.751 174.990 0.069 0.000 1.280 73 C CA 1.181 60.239 59.018 0.067 0.000 1.744 73 C CB -1.532 26.230 27.740 0.037 0.000 1.989 73 C HN 0.576 nan 8.230 nan 0.000 0.491 74 N N 0.636 119.371 118.700 0.058 0.000 2.120 74 N HA -0.108 4.641 4.740 0.016 0.000 0.188 74 N C 1.638 177.199 175.510 0.084 0.000 1.024 74 N CA 1.266 54.349 53.050 0.055 0.000 0.852 74 N CB -0.125 38.383 38.487 0.036 0.000 1.003 74 N HN 0.512 nan 8.380 nan 0.000 0.424 75 L N 0.475 121.757 121.223 0.099 0.000 2.109 75 L HA -0.069 4.280 4.340 0.016 0.000 0.207 75 L C 2.495 179.553 176.870 0.313 0.000 1.086 75 L CA 0.431 55.373 54.840 0.170 0.000 0.760 75 L CB -0.305 41.777 42.059 0.038 0.000 0.910 75 L HN -0.019 nan 8.230 nan 0.000 0.437 76 V N 0.389 120.444 119.914 0.236 0.000 2.295 76 V HA -0.307 3.822 4.120 0.016 0.000 0.246 76 V C 2.014 178.174 176.094 0.111 0.000 1.049 76 V CA 2.209 64.626 62.300 0.194 0.000 1.024 76 V CB -0.816 31.091 31.823 0.140 0.000 0.648 76 V HN 0.521 nan 8.190 nan 0.000 0.447 77 N N -0.176 118.578 118.700 0.090 0.000 2.192 77 N HA -0.222 4.528 4.740 0.016 0.000 0.188 77 N C 1.792 177.333 175.510 0.051 0.000 1.013 77 N CA 1.223 54.305 53.050 0.053 0.000 0.863 77 N CB -0.175 38.340 38.487 0.046 0.000 0.990 77 N HN 0.529 nan 8.380 nan 0.000 0.430 78 K N 0.460 120.915 120.400 0.093 0.000 2.147 78 K HA -0.070 4.259 4.320 0.016 0.000 0.205 78 K C 1.588 178.211 176.600 0.038 0.000 1.049 78 K CA 1.103 57.444 56.287 0.091 0.000 0.936 78 K CB 0.153 32.755 32.500 0.170 0.000 0.722 78 K HN 0.226 nan 8.250 nan 0.000 0.446 79 V N -0.628 119.281 119.914 -0.008 0.000 3.483 79 V HA 0.102 4.232 4.120 0.016 0.000 0.301 79 V C 0.200 176.199 176.094 -0.158 0.000 1.389 79 V CA -0.666 61.547 62.300 -0.145 0.000 1.101 79 V CB -0.896 30.712 31.823 -0.358 0.000 0.971 79 V HN 0.203 nan 8.190 nan 0.000 0.434 80 N N 0.000 118.651 118.700 -0.081 0.000 1.763 80 N HA 0.000 4.749 4.740 0.016 0.000 0.220 80 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 80 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 80 N HN 0.000 nan 8.380 nan 0.000 0.667