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 1vor_1_Y DATA FIRST_RESID 2 DATA SEQUENCE KPSEMRNLQA TDFAKEIDAR KKELMELRFQ AAAGQLAQPH RVRQLRREVA DATA SEQUENCE QLNTVKAELA RKGEQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.669 176.600 0.115 0.000 0.988 2 K CA 0.000 56.359 56.287 0.120 0.000 0.838 2 K CB 0.000 32.540 32.500 0.067 0.000 1.064 3 P HA 0.289 nan 4.420 nan 0.000 0.333 3 P C 0.185 177.502 177.300 0.028 0.000 1.370 3 P CA -0.236 62.892 63.100 0.046 0.000 0.851 3 P CB 0.383 32.101 31.700 0.030 0.000 2.082 4 S N -1.139 114.566 115.700 0.008 0.000 2.685 4 S HA 0.046 4.516 4.470 0.000 0.000 0.240 4 S C 1.246 175.836 174.600 -0.016 0.000 0.967 4 S CA -0.096 58.096 58.200 -0.013 0.000 1.009 4 S CB -0.866 62.326 63.200 -0.013 0.000 0.776 4 S HN 0.345 nan 8.310 nan 0.000 0.467 5 E N 0.719 120.920 120.200 0.001 0.000 2.338 5 E HA 0.047 4.397 4.350 0.000 0.000 0.197 5 E C 0.820 177.413 176.600 -0.011 0.000 1.007 5 E CA 0.976 57.379 56.400 0.006 0.000 0.849 5 E CB -0.046 29.673 29.700 0.032 0.000 0.774 5 E HN 0.413 nan 8.360 nan 0.000 0.506 6 M N 0.043 119.615 119.600 -0.048 0.000 2.854 6 M HA 0.184 4.664 4.480 0.000 0.000 0.251 6 M C 1.048 177.299 176.300 -0.082 0.000 1.301 6 M CA 0.283 55.533 55.300 -0.083 0.000 1.059 6 M CB 0.135 32.616 32.600 -0.199 0.000 1.419 6 M HN -0.065 nan 8.290 nan 0.000 0.467 7 R N -0.024 120.445 120.500 -0.052 0.000 2.310 7 R HA 0.095 4.435 4.340 0.000 0.000 0.202 7 R C 0.155 176.435 176.300 -0.033 0.000 0.933 7 R CA 0.631 56.704 56.100 -0.044 0.000 1.054 7 R CB 0.237 30.517 30.300 -0.032 0.000 0.985 7 R HN 0.330 nan 8.270 nan 0.000 0.489 8 N N -0.101 118.582 118.700 -0.028 0.000 2.620 8 N HA 0.121 4.861 4.740 0.000 0.000 0.277 8 N C -2.136 173.366 175.510 -0.013 0.000 1.726 8 N CA -0.338 52.702 53.050 -0.018 0.000 0.840 8 N CB 0.603 39.084 38.487 -0.011 0.000 1.379 8 N HN 0.092 nan 8.380 nan 0.000 0.506 9 L N 1.787 122.999 121.223 -0.019 0.000 2.727 9 L HA 0.408 4.748 4.340 0.000 0.000 0.255 9 L C -1.811 175.053 176.870 -0.009 0.000 0.983 9 L CA -0.316 54.521 54.840 -0.006 0.000 0.945 9 L CB 1.152 43.215 42.059 0.007 0.000 1.242 9 L HN 0.256 nan 8.230 nan 0.000 0.449 10 Q N 3.931 123.728 119.800 -0.005 0.000 2.368 10 Q HA 0.892 5.232 4.340 0.000 0.000 0.263 10 Q C -0.208 175.797 176.000 0.010 0.000 1.009 10 Q CA 0.054 55.856 55.803 -0.003 0.000 0.818 10 Q CB 2.108 30.840 28.738 -0.009 0.000 1.239 10 Q HN 0.669 nan 8.270 nan 0.000 0.464 11 A N 2.483 125.316 122.820 0.021 0.000 2.423 11 A HA 0.296 4.616 4.320 0.000 0.000 0.210 11 A C 0.139 177.744 177.584 0.035 0.000 2.187 11 A CA -0.184 51.868 52.037 0.024 0.000 1.488 11 A CB -0.775 18.238 19.000 0.022 0.000 0.837 11 A HN 1.493 nan 8.150 nan 0.000 0.547 12 T N -1.139 113.443 114.554 0.047 0.000 3.357 12 T HA -0.180 4.170 4.350 0.000 0.000 0.422 12 T C 0.043 174.781 174.700 0.064 0.000 0.768 12 T CA 1.519 63.655 62.100 0.061 0.000 2.153 12 T CB -1.838 67.055 68.868 0.041 0.000 1.688 12 T HN 0.503 nan 8.240 nan 0.000 0.659 13 D N -0.054 120.403 120.400 0.094 0.000 2.531 13 D HA 0.205 4.845 4.640 0.000 0.000 0.263 13 D C 1.204 177.556 176.300 0.088 0.000 1.057 13 D CA -0.112 53.933 54.000 0.074 0.000 0.909 13 D CB -0.373 40.471 40.800 0.075 0.000 1.236 13 D HN 0.538 nan 8.370 nan 0.000 0.494 14 F N 2.299 122.247 119.950 -0.003 0.000 2.604 14 F HA 0.145 4.672 4.527 0.000 0.000 0.298 14 F C 2.057 177.855 175.800 -0.003 0.000 1.131 14 F CA 0.310 58.308 58.000 -0.003 0.000 1.457 14 F CB 0.101 39.099 39.000 -0.003 0.000 1.095 14 F HN -0.089 nan 8.300 nan 0.000 0.574 15 A N -0.043 122.865 122.820 0.148 0.000 1.958 15 A HA -0.290 4.030 4.320 0.000 0.000 0.221 15 A C 2.121 179.710 177.584 0.007 0.000 1.178 15 A CA 2.048 54.138 52.037 0.088 0.000 0.642 15 A CB -0.536 18.498 19.000 0.057 0.000 0.816 15 A HN 0.426 nan 8.150 nan 0.000 0.453 16 K N -1.061 119.306 120.400 -0.054 0.000 2.414 16 K HA 0.132 4.452 4.320 0.000 0.000 0.204 16 K C 1.152 177.643 176.600 -0.180 0.000 1.026 16 K CA -0.082 56.153 56.287 -0.088 0.000 1.108 16 K CB 0.216 32.680 32.500 -0.059 0.000 0.855 16 K HN 0.258 nan 8.250 nan 0.000 0.517 17 E N 0.867 120.860 120.200 -0.345 0.000 2.265 17 E HA -0.125 4.225 4.350 0.000 0.000 0.196 17 E C 1.403 177.740 176.600 -0.439 0.000 0.996 17 E CA 0.866 56.922 56.400 -0.573 0.000 0.832 17 E CB 0.109 28.955 29.700 -1.424 0.000 0.756 17 E HN 0.467 nan 8.360 nan 0.000 0.491 18 I N 0.470 120.859 120.570 -0.301 0.000 2.394 18 I HA -0.224 3.946 4.170 0.000 0.000 0.251 18 I C 2.077 178.126 176.117 -0.113 0.000 1.136 18 I CA 1.078 62.287 61.300 -0.152 0.000 1.425 18 I CB -0.242 37.722 38.000 -0.060 0.000 1.079 18 I HN -0.047 nan 8.210 nan 0.000 0.425 19 D N 1.284 121.617 120.400 -0.111 0.000 2.351 19 D HA -0.081 4.559 4.640 0.000 0.000 0.216 19 D C 1.703 177.953 176.300 -0.084 0.000 0.968 19 D CA 0.890 54.841 54.000 -0.081 0.000 0.899 19 D CB 0.244 41.001 40.800 -0.070 0.000 0.907 19 D HN 0.355 nan 8.370 nan 0.000 0.514 20 A N 0.611 123.365 122.820 -0.110 0.000 3.488 20 A HA -0.006 4.314 4.320 0.000 0.000 0.147 20 A C 1.996 179.535 177.584 -0.074 0.000 1.216 20 A CA 0.528 52.508 52.037 -0.095 0.000 0.998 20 A CB -0.315 18.614 19.000 -0.119 0.000 1.066 20 A HN 0.079 nan 8.150 nan 0.000 0.548 21 R N -0.134 120.325 120.500 -0.068 0.000 2.139 21 R HA -0.108 4.232 4.340 0.000 0.000 0.243 21 R C 0.549 176.814 176.300 -0.059 0.000 1.145 21 R CA 1.486 57.553 56.100 -0.056 0.000 0.976 21 R CB -0.830 29.444 30.300 -0.043 0.000 0.866 21 R HN 0.436 nan 8.270 nan 0.000 0.449 22 K N 1.753 122.118 120.400 -0.058 0.000 2.278 22 K HA 0.022 4.342 4.320 0.000 0.000 0.237 22 K C 0.653 177.219 176.600 -0.056 0.000 1.229 22 K CA 0.262 56.518 56.287 -0.053 0.000 1.155 22 K CB 0.034 32.509 32.500 -0.041 0.000 1.590 22 K HN -0.123 nan 8.250 nan 0.000 0.290 23 K N 1.601 121.964 120.400 -0.062 0.000 2.826 23 K HA 0.113 4.433 4.320 0.000 0.000 0.187 23 K C -0.401 176.158 176.600 -0.068 0.000 1.662 23 K CA 0.420 56.672 56.287 -0.058 0.000 1.307 23 K CB 0.713 33.180 32.500 -0.054 0.000 1.792 23 K HN 0.405 nan 8.250 nan 0.000 0.618 24 E N 1.196 121.345 120.200 -0.086 0.000 3.085 24 E HA 0.132 4.482 4.350 0.000 0.000 0.179 24 E C 0.208 176.707 176.600 -0.168 0.000 0.951 24 E CA -0.032 56.297 56.400 -0.119 0.000 1.326 24 E CB 1.019 30.663 29.700 -0.094 0.000 1.043 24 E HN -0.018 nan 8.360 nan 0.000 0.457 25 L N 0.686 121.821 121.223 -0.147 0.000 2.640 25 L HA 0.299 4.639 4.340 0.000 0.000 0.230 25 L C 1.543 178.297 176.870 -0.193 0.000 1.123 25 L CA 0.830 55.576 54.840 -0.157 0.000 0.900 25 L CB 0.069 42.070 42.059 -0.096 0.000 1.146 25 L HN 0.306 nan 8.230 nan 0.000 0.484 26 M N -1.173 118.315 119.600 -0.187 0.000 2.541 26 M HA 0.032 4.512 4.480 0.000 0.000 0.252 26 M C 0.844 176.962 176.300 -0.304 0.000 1.125 26 M CA 0.821 56.020 55.300 -0.167 0.000 1.091 26 M CB 0.377 32.917 32.600 -0.099 0.000 1.420 26 M HN -0.060 nan 8.290 nan 0.000 0.486 27 E N 0.345 120.276 120.200 -0.448 0.000 2.411 27 E HA 0.215 4.565 4.350 0.000 0.000 0.204 27 E C 0.305 176.027 176.600 -1.463 0.000 1.059 27 E CA 0.156 56.061 56.400 -0.826 0.000 1.112 27 E CB 0.451 29.923 29.700 -0.380 0.000 1.168 27 E HN 0.524 nan 8.360 nan 0.000 0.445 28 L N -1.108 119.459 121.223 -1.094 0.000 4.114 28 L HA 0.188 4.528 4.340 0.000 0.000 0.398 28 L C 1.657 178.372 176.870 -0.259 0.000 1.159 28 L CA 0.090 54.548 54.840 -0.637 0.000 1.399 28 L CB 0.562 42.452 42.059 -0.281 0.000 1.605 28 L HN -0.096 nan 8.230 nan 0.000 0.629 29 R N 0.917 121.253 120.500 -0.272 0.000 2.312 29 R HA 0.156 4.496 4.340 0.000 0.000 0.205 29 R C 0.841 177.192 176.300 0.084 0.000 0.904 29 R CA -0.180 55.880 56.100 -0.067 0.000 1.052 29 R CB 0.224 30.478 30.300 -0.076 0.000 1.014 29 R HN 0.224 nan 8.270 nan 0.000 0.503 30 F N 0.373 120.313 119.950 -0.015 0.000 2.472 30 F HA 0.210 4.737 4.527 0.000 0.000 0.312 30 F C 0.124 175.916 175.800 -0.015 0.000 1.256 30 F CA -1.398 56.594 58.000 -0.013 0.000 1.275 30 F CB 0.343 39.337 39.000 -0.010 0.000 1.228 30 F HN -0.174 nan 8.300 nan 0.000 0.567 31 Q N 1.234 121.124 119.800 0.149 0.000 2.288 31 Q HA 0.452 4.792 4.340 0.000 0.000 0.258 31 Q C 0.156 176.085 176.000 -0.118 0.000 0.957 31 Q CA 0.077 55.889 55.803 0.016 0.000 0.919 31 Q CB 1.064 29.797 28.738 -0.009 0.000 1.185 31 Q HN 1.014 nan 8.270 nan 0.000 0.408 32 A N 2.091 124.868 122.820 -0.071 0.000 2.443 32 A HA 0.048 4.368 4.320 0.000 0.000 0.686 32 A C 0.811 178.270 177.584 -0.210 0.000 0.144 32 A CA 0.679 52.647 52.037 -0.116 0.000 0.033 32 A CB -1.463 17.455 19.000 -0.137 0.000 3.972 32 A HN 2.085 nan 8.150 nan 0.000 0.548 33 A N -1.417 121.338 122.820 -0.109 0.000 2.816 33 A HA 0.132 4.452 4.320 0.000 0.000 0.270 33 A C 1.504 179.187 177.584 0.165 0.000 1.413 33 A CA 2.462 54.461 52.037 -0.063 0.000 0.866 33 A CB -2.124 16.758 19.000 -0.198 0.000 1.032 33 A HN 2.792 nan 8.150 nan 0.000 0.642 34 A N -1.350 121.609 122.820 0.231 0.000 2.106 34 A HA 0.661 4.981 4.320 0.000 0.000 0.218 34 A C 1.705 179.382 177.584 0.155 0.000 1.718 34 A CA 0.938 53.197 52.037 0.369 0.000 0.768 34 A CB 0.178 19.406 19.000 0.381 0.000 1.321 34 A HN 2.447 nan 8.150 nan 0.000 0.567 35 G N -0.248 108.609 108.800 0.094 0.000 2.802 35 G HA2 0.412 4.372 3.960 0.000 0.000 0.273 35 G HA3 0.412 4.372 3.960 0.000 0.000 0.273 35 G C -0.199 174.719 174.900 0.029 0.000 3.313 35 G CA 0.389 45.519 45.100 0.050 0.000 0.606 35 G HN 0.514 nan 8.290 nan 0.000 0.377 36 Q N 1.240 121.055 119.800 0.024 0.000 2.387 36 Q HA 0.352 4.692 4.340 0.000 0.000 0.208 36 Q C 1.347 177.356 176.000 0.015 0.000 0.935 36 Q CA 0.263 56.075 55.803 0.014 0.000 0.891 36 Q CB 0.244 28.987 28.738 0.010 0.000 1.007 36 Q HN 0.479 nan 8.270 nan 0.000 0.548 37 L N 0.370 121.603 121.223 0.017 0.000 2.858 37 L HA 0.480 4.820 4.340 0.000 0.000 0.251 37 L C 1.474 178.357 176.870 0.021 0.000 1.149 37 L CA 0.047 54.898 54.840 0.018 0.000 0.955 37 L CB 0.447 42.514 42.059 0.014 0.000 1.289 37 L HN 0.266 nan 8.230 nan 0.000 0.542 38 A N 0.480 123.314 122.820 0.024 0.000 2.773 38 A HA -0.066 4.254 4.320 0.000 0.000 0.185 38 A C 1.128 178.730 177.584 0.030 0.000 1.559 38 A CA 0.829 52.882 52.037 0.026 0.000 0.663 38 A CB -0.186 18.832 19.000 0.031 0.000 1.098 38 A HN 0.325 nan 8.150 nan 0.000 0.495 39 Q N -0.636 119.184 119.800 0.033 0.000 2.805 39 Q HA 0.265 4.605 4.340 0.000 0.000 0.360 39 Q C -2.227 173.799 176.000 0.043 0.000 0.832 39 Q CA -1.409 54.420 55.803 0.044 0.000 1.020 39 Q CB 0.770 29.532 28.738 0.040 0.000 1.444 39 Q HN 0.305 nan 8.270 nan 0.000 0.391 40 P HA -0.228 nan 4.420 nan 0.000 0.220 40 P C -0.127 177.131 177.300 -0.070 0.000 1.155 40 P CA 1.353 64.444 63.100 -0.014 0.000 0.880 40 P CB 0.065 31.753 31.700 -0.019 0.000 0.790 41 H N -0.256 118.821 119.070 0.011 0.000 2.969 41 H HA 0.348 4.904 4.556 0.000 0.000 0.269 41 H C 0.534 175.865 175.328 0.005 0.000 1.223 41 H CA 0.435 56.487 56.048 0.008 0.000 1.400 41 H CB -0.410 29.356 29.762 0.008 0.000 1.500 41 H HN 0.001 nan 8.280 nan 0.000 0.486 42 R N 3.520 124.069 120.500 0.082 0.000 2.284 42 R HA 0.079 4.419 4.340 0.000 0.000 0.156 42 R C -1.386 174.919 176.300 0.009 0.000 1.145 42 R CA 0.044 56.180 56.100 0.061 0.000 0.733 42 R CB -0.688 29.637 30.300 0.041 0.000 1.309 42 R HN 0.361 nan 8.270 nan 0.000 0.466 43 V N -0.341 119.574 119.914 0.001 0.000 5.565 43 V HA 0.339 4.459 4.120 0.000 0.000 0.103 43 V C 0.643 176.735 176.094 -0.005 0.000 0.857 43 V CA -0.407 61.874 62.300 -0.031 0.000 1.349 43 V CB 0.190 31.969 31.823 -0.074 0.000 2.344 43 V HN 0.208 nan 8.190 nan 0.000 0.429 44 R N 0.973 121.467 120.500 -0.010 0.000 4.394 44 R HA 0.219 4.559 4.340 0.000 0.000 0.257 44 R C 0.515 176.862 176.300 0.079 0.000 1.727 44 R CA 0.157 56.269 56.100 0.020 0.000 1.497 44 R CB -0.043 30.261 30.300 0.005 0.000 1.406 44 R HN 0.483 nan 8.270 nan 0.000 0.745 45 Q N 0.709 120.571 119.800 0.103 0.000 2.023 45 Q HA 0.230 4.570 4.340 0.000 0.000 0.211 45 Q C -0.927 175.126 176.000 0.087 0.000 0.787 45 Q CA 0.020 55.921 55.803 0.163 0.000 1.035 45 Q CB 0.641 29.598 28.738 0.365 0.000 1.221 45 Q HN 0.442 nan 8.270 nan 0.000 0.443 46 L N 0.205 121.463 121.223 0.058 0.000 2.332 46 L HA 0.352 4.692 4.340 0.000 0.000 0.260 46 L C -0.767 176.120 176.870 0.028 0.000 1.344 46 L CA 0.198 55.062 54.840 0.040 0.000 0.741 46 L CB 0.414 42.492 42.059 0.032 0.000 0.930 46 L HN 0.012 nan 8.230 nan 0.000 0.556 47 R N -0.010 120.509 120.500 0.032 0.000 2.504 47 R HA 0.269 4.609 4.340 0.000 0.000 0.341 47 R C 0.957 177.276 176.300 0.031 0.000 0.905 47 R CA -0.238 55.876 56.100 0.024 0.000 1.133 47 R CB 0.620 30.930 30.300 0.015 0.000 1.704 47 R HN 0.242 nan 8.270 nan 0.000 0.503 48 R N 1.553 122.076 120.500 0.038 0.000 2.507 48 R HA 0.080 4.420 4.340 0.000 0.000 0.298 48 R C 0.865 177.196 176.300 0.052 0.000 0.999 48 R CA 0.373 56.496 56.100 0.038 0.000 1.082 48 R CB 0.147 30.467 30.300 0.033 0.000 1.246 48 R HN 0.065 nan 8.270 nan 0.000 0.553 49 E N -1.550 118.687 120.200 0.061 0.000 2.268 49 E HA -0.038 4.312 4.350 0.000 0.000 0.195 49 E C -0.033 176.657 176.600 0.151 0.000 0.995 49 E CA 0.803 57.259 56.400 0.094 0.000 0.836 49 E CB 0.210 29.951 29.700 0.069 0.000 0.763 49 E HN -0.001 nan 8.360 nan 0.000 0.491 50 V N 0.182 120.165 119.914 0.116 0.000 2.791 50 V HA 0.727 4.847 4.120 0.000 0.000 0.258 50 V C -0.700 175.437 176.094 0.071 0.000 0.875 50 V CA -0.203 62.181 62.300 0.140 0.000 0.922 50 V CB 0.687 32.617 31.823 0.177 0.000 1.034 50 V HN 0.412 nan 8.190 nan 0.000 0.492 51 A N 2.697 125.545 122.820 0.046 0.000 2.583 51 A HA 0.686 5.006 4.320 0.000 0.000 0.298 51 A C 0.319 177.911 177.584 0.015 0.000 1.055 51 A CA 0.341 52.393 52.037 0.026 0.000 0.714 51 A CB 1.466 20.483 19.000 0.027 0.000 1.277 51 A HN 1.397 nan 8.150 nan 0.000 0.406 52 Q N 0.241 120.043 119.800 0.004 0.000 2.305 52 Q HA -0.228 4.112 4.340 0.000 0.000 0.203 52 Q C -0.718 175.272 176.000 -0.015 0.000 0.663 52 Q CA 2.357 58.158 55.803 -0.003 0.000 1.389 52 Q CB -2.032 26.707 28.738 0.003 0.000 1.566 52 Q HN 0.937 nan 8.270 nan 0.000 0.755 53 L N -0.687 120.524 121.223 -0.021 0.000 3.135 53 L HA 0.383 4.723 4.340 0.000 0.000 0.279 53 L C 0.547 177.370 176.870 -0.078 0.000 1.200 53 L CA 0.008 54.813 54.840 -0.057 0.000 1.016 53 L CB 0.292 42.317 42.059 -0.056 0.000 1.391 53 L HN 0.209 nan 8.230 nan 0.000 0.588 54 N N 0.225 118.901 118.700 -0.041 0.000 2.282 54 N HA 0.082 4.822 4.740 0.000 0.000 0.240 54 N C 0.164 175.655 175.510 -0.031 0.000 1.182 54 N CA -0.126 52.902 53.050 -0.037 0.000 0.874 54 N CB 1.041 39.523 38.487 -0.008 0.000 1.126 54 N HN 0.195 nan 8.380 nan 0.000 0.516 55 T N -2.513 112.019 114.554 -0.036 0.000 2.952 55 T HA 0.284 4.634 4.350 0.000 0.000 0.286 55 T C 0.949 175.625 174.700 -0.040 0.000 1.024 55 T CA -0.522 61.561 62.100 -0.029 0.000 1.029 55 T CB 1.751 70.605 68.868 -0.023 0.000 1.094 55 T HN 0.174 nan 8.240 nan 0.000 0.515 56 V N -1.606 118.288 119.914 -0.034 0.000 5.359 56 V HA -0.180 3.940 4.120 0.000 0.000 0.278 56 V C 0.277 176.341 176.094 -0.050 0.000 0.622 56 V CA 2.061 64.338 62.300 -0.038 0.000 0.649 56 V CB -2.795 29.003 31.823 -0.041 0.000 0.408 56 V HN 1.321 nan 8.190 nan 0.000 0.918 57 K N -0.370 120.004 120.400 -0.043 0.000 2.613 57 K HA 0.703 5.023 4.320 0.000 0.000 0.209 57 K C 0.653 177.236 176.600 -0.028 0.000 1.556 57 K CA 0.823 57.083 56.287 -0.046 0.000 1.017 57 K CB 0.862 33.328 32.500 -0.057 0.000 1.291 57 K HN 1.682 nan 8.250 nan 0.000 0.629 58 A N 0.663 123.469 122.820 -0.023 0.000 2.602 58 A HA 0.391 4.711 4.320 0.000 0.000 0.238 58 A C -0.195 177.380 177.584 -0.015 0.000 0.863 58 A CA 0.073 52.100 52.037 -0.015 0.000 1.148 58 A CB 0.123 19.116 19.000 -0.012 0.000 1.227 58 A HN 0.179 nan 8.150 nan 0.000 0.460 59 E N -0.275 119.914 120.200 -0.018 0.000 3.242 59 E HA 0.171 4.521 4.350 0.000 0.000 0.122 59 E C -0.674 175.914 176.600 -0.019 0.000 0.893 59 E CA 0.103 56.493 56.400 -0.016 0.000 1.520 59 E CB 0.106 29.797 29.700 -0.016 0.000 1.004 59 E HN 0.297 nan 8.360 nan 0.000 0.373 60 L N -1.046 120.164 121.223 -0.021 0.000 1.326 60 L HA 0.258 4.598 4.340 0.000 0.000 0.115 60 L C 1.168 178.024 176.870 -0.024 0.000 1.379 60 L CA 1.321 56.147 54.840 -0.024 0.000 1.199 60 L CB -0.911 41.130 42.059 -0.031 0.000 2.485 60 L HN 0.117 nan 8.230 nan 0.000 0.472 61 A N 0.292 123.096 122.820 -0.027 0.000 2.239 61 A HA -0.009 4.311 4.320 0.000 0.000 0.209 61 A C 1.734 179.308 177.584 -0.017 0.000 1.171 61 A CA 0.559 52.581 52.037 -0.025 0.000 0.768 61 A CB -0.634 18.348 19.000 -0.031 0.000 0.790 61 A HN 0.445 nan 8.150 nan 0.000 0.478 62 R N 0.307 120.798 120.500 -0.015 0.000 2.285 62 R HA -0.037 4.303 4.340 0.000 0.000 0.213 62 R C -0.080 176.214 176.300 -0.009 0.000 1.068 62 R CA 0.475 56.568 56.100 -0.011 0.000 1.004 62 R CB -0.163 30.131 30.300 -0.010 0.000 0.873 62 R HN 0.414 nan 8.270 nan 0.000 0.467 63 K N 0.932 121.326 120.400 -0.010 0.000 2.319 63 K HA -0.027 4.293 4.320 0.000 0.000 0.277 63 K C 0.664 177.260 176.600 -0.006 0.000 1.111 63 K CA -0.147 56.135 56.287 -0.008 0.000 1.093 63 K CB 0.771 33.266 32.500 -0.010 0.000 0.910 63 K HN 0.198 nan 8.250 nan 0.000 0.452 64 G N 2.693 111.490 108.800 -0.005 0.000 2.727 64 G HA2 0.181 4.141 3.960 0.000 0.000 0.212 64 G HA3 0.181 4.141 3.960 0.000 0.000 0.212 64 G C -0.525 174.373 174.900 -0.003 0.000 2.076 64 G CA -0.115 44.983 45.100 -0.003 0.000 0.744 64 G HN 0.421 nan 8.290 nan 0.000 0.775 65 E N -0.109 120.089 120.200 -0.003 0.000 2.372 65 E HA 0.306 4.656 4.350 0.000 0.000 0.279 65 E C -1.003 175.595 176.600 -0.002 0.000 0.946 65 E CA -0.424 55.975 56.400 -0.002 0.000 0.769 65 E CB 2.163 31.862 29.700 -0.002 0.000 1.230 65 E HN 0.702 nan 8.360 nan 0.000 0.442 66 Q N 0.000 119.798 119.800 -0.003 0.000 0.000 66 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 66 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 66 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 66 Q HN 0.000 nan 8.270 nan 0.000 0.000