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 1vow_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 0.288 nan 4.420 nan 0.000 0.333 3 P C 0.188 177.505 177.300 0.029 0.000 1.370 3 P CA -0.236 62.891 63.100 0.046 0.000 0.851 3 P CB 0.380 32.099 31.700 0.030 0.000 2.082 4 S N -1.141 114.564 115.700 0.008 0.000 2.685 4 S HA 0.045 4.515 4.470 0.000 0.000 0.240 4 S C 1.247 175.837 174.600 -0.016 0.000 0.967 4 S CA -0.095 58.097 58.200 -0.013 0.000 1.009 4 S CB -0.869 62.323 63.200 -0.013 0.000 0.776 4 S HN 0.346 nan 8.310 nan 0.000 0.467 5 E N 0.716 120.917 120.200 0.001 0.000 2.338 5 E HA 0.046 4.396 4.350 0.000 0.000 0.197 5 E C 0.821 177.415 176.600 -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 0.033 119.604 119.600 -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 0.282 55.532 55.300 -0.083 0.000 1.059 6 M CB 0.142 32.622 32.600 -0.199 0.000 1.419 6 M HN -0.066 nan 8.290 nan 0.000 0.467 7 R N -0.022 120.447 120.500 -0.052 0.000 2.310 7 R HA 0.096 4.436 4.340 0.000 0.000 0.202 7 R C 0.150 176.431 176.300 -0.033 0.000 0.933 7 R CA 0.628 56.702 56.100 -0.044 0.000 1.054 7 R CB 0.234 30.515 30.300 -0.032 0.000 0.985 7 R HN 0.330 nan 8.270 nan 0.000 0.489 8 N N -0.102 118.581 118.700 -0.028 0.000 2.620 8 N HA 0.121 4.861 4.740 0.000 0.000 0.277 8 N C -2.138 173.364 175.510 -0.013 0.000 1.726 8 N CA -0.337 52.702 53.050 -0.018 0.000 0.840 8 N CB 0.602 39.082 38.487 -0.011 0.000 1.379 8 N HN 0.092 nan 8.380 nan 0.000 0.506 9 L N 1.794 123.005 121.223 -0.019 0.000 2.727 9 L HA 0.408 4.748 4.340 0.000 0.000 0.255 9 L C -1.812 175.052 176.870 -0.009 0.000 0.983 9 L CA -0.314 54.522 54.840 -0.007 0.000 0.945 9 L CB 1.153 43.217 42.059 0.007 0.000 1.242 9 L HN 0.257 nan 8.230 nan 0.000 0.449 10 Q N 3.930 123.727 119.800 -0.005 0.000 2.368 10 Q HA 0.892 5.232 4.340 0.000 0.000 0.263 10 Q C -0.210 175.796 176.000 0.010 0.000 1.009 10 Q CA 0.055 55.856 55.803 -0.003 0.000 0.818 10 Q CB 2.109 30.841 28.738 -0.009 0.000 1.239 10 Q HN 0.669 nan 8.270 nan 0.000 0.464 11 A N 2.484 125.317 122.820 0.021 0.000 2.423 11 A HA 0.296 4.616 4.320 0.000 0.000 0.210 11 A C 0.138 177.743 177.584 0.035 0.000 2.187 11 A CA -0.183 51.869 52.037 0.024 0.000 1.488 11 A CB -0.776 18.237 19.000 0.022 0.000 0.837 11 A HN 1.495 nan 8.150 nan 0.000 0.547 12 T N -1.135 113.447 114.554 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 1.517 63.653 62.100 0.061 0.000 2.153 12 T CB -1.844 67.049 68.868 0.041 0.000 1.688 12 T HN 0.503 nan 8.240 nan 0.000 0.659 13 D N -0.053 120.404 120.400 0.094 0.000 2.531 13 D HA 0.205 4.845 4.640 0.000 0.000 0.263 13 D C 1.205 177.558 176.300 0.088 0.000 1.057 13 D CA -0.111 53.933 54.000 0.074 0.000 0.909 13 D CB -0.375 40.469 40.800 0.074 0.000 1.236 13 D HN 0.538 nan 8.370 nan 0.000 0.494 14 F N 2.301 122.249 119.950 -0.003 0.000 2.604 14 F HA 0.144 4.671 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 0.099 39.098 39.000 -0.003 0.000 1.095 14 F HN -0.089 nan 8.300 nan 0.000 0.574 15 A N -0.042 122.867 122.820 0.148 0.000 1.958 15 A HA -0.291 4.029 4.320 0.000 0.000 0.221 15 A C 2.124 179.713 177.584 0.008 0.000 1.178 15 A CA 2.053 54.143 52.037 0.088 0.000 0.642 15 A CB -0.537 18.497 19.000 0.057 0.000 0.816 15 A HN 0.427 nan 8.150 nan 0.000 0.453 16 K N -1.068 119.300 120.400 -0.054 0.000 2.414 16 K HA 0.132 4.452 4.320 0.000 0.000 0.204 16 K C 1.158 177.650 176.600 -0.180 0.000 1.026 16 K CA -0.079 56.155 56.287 -0.088 0.000 1.108 16 K CB 0.215 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 0.872 120.864 120.200 -0.345 0.000 2.265 17 E HA -0.125 4.225 4.350 0.000 0.000 0.196 17 E C 1.403 177.739 176.600 -0.439 0.000 0.996 17 E CA 0.864 56.920 56.400 -0.572 0.000 0.832 17 E CB 0.107 28.953 29.700 -1.424 0.000 0.756 17 E HN 0.466 nan 8.360 nan 0.000 0.491 18 I N 0.465 120.855 120.570 -0.300 0.000 2.394 18 I HA -0.223 3.947 4.170 0.000 0.000 0.251 18 I C 2.075 178.124 176.117 -0.113 0.000 1.136 18 I CA 1.075 62.284 61.300 -0.152 0.000 1.425 18 I CB -0.241 37.723 38.000 -0.060 0.000 1.079 18 I HN -0.047 nan 8.210 nan 0.000 0.425 19 D N 1.283 121.616 120.400 -0.111 0.000 2.351 19 D HA -0.080 4.560 4.640 0.000 0.000 0.216 19 D C 1.705 177.954 176.300 -0.084 0.000 0.968 19 D CA 0.887 54.838 54.000 -0.081 0.000 0.899 19 D CB 0.244 41.002 40.800 -0.070 0.000 0.907 19 D HN 0.354 nan 8.370 nan 0.000 0.514 20 A N 0.614 123.368 122.820 -0.110 0.000 3.488 20 A HA -0.006 4.314 4.320 0.000 0.000 0.147 20 A C 1.998 179.537 177.584 -0.074 0.000 1.216 20 A CA 0.530 52.510 52.037 -0.095 0.000 0.998 20 A CB -0.316 18.612 19.000 -0.119 0.000 1.066 20 A HN 0.079 nan 8.150 nan 0.000 0.548 21 R N -0.131 120.328 120.500 -0.068 0.000 2.139 21 R HA -0.109 4.231 4.340 0.000 0.000 0.243 21 R C 0.555 176.820 176.300 -0.059 0.000 1.145 21 R CA 1.491 57.557 56.100 -0.056 0.000 0.976 21 R CB -0.832 29.442 30.300 -0.043 0.000 0.866 21 R HN 0.437 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 0.653 177.220 176.600 -0.056 0.000 1.229 22 K CA 0.264 56.519 56.287 -0.053 0.000 1.155 22 K CB 0.034 32.510 32.500 -0.041 0.000 1.590 22 K HN -0.123 nan 8.250 nan 0.000 0.290 23 K N 1.601 121.963 120.400 -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 56.673 56.287 -0.058 0.000 1.307 23 K CB 0.713 33.181 32.500 -0.054 0.000 1.792 23 K HN 0.405 nan 8.250 nan 0.000 0.618 24 E N 1.198 121.347 120.200 -0.086 0.000 3.085 24 E HA 0.132 4.482 4.350 0.000 0.000 0.179 24 E C 0.213 176.712 176.600 -0.168 0.000 0.951 24 E CA -0.032 56.297 56.400 -0.118 0.000 1.326 24 E CB 1.020 30.664 29.700 -0.093 0.000 1.043 24 E HN -0.018 nan 8.360 nan 0.000 0.457 25 L N 0.678 121.813 121.223 -0.147 0.000 2.585 25 L HA 0.298 4.638 4.340 0.000 0.000 0.226 25 L C 1.551 178.305 176.870 -0.193 0.000 1.113 25 L CA 0.834 55.580 54.840 -0.157 0.000 0.876 25 L CB 0.067 42.069 42.059 -0.096 0.000 1.072 25 L HN 0.306 nan 8.230 nan 0.000 0.468 26 M N -1.168 118.320 119.600 -0.187 0.000 2.541 26 M HA 0.030 4.510 4.480 0.000 0.000 0.252 26 M C 0.844 176.961 176.300 -0.304 0.000 1.125 26 M CA 0.827 56.026 55.300 -0.168 0.000 1.091 26 M CB 0.375 32.915 32.600 -0.100 0.000 1.420 26 M HN -0.060 nan 8.290 nan 0.000 0.486 27 E N 0.339 120.270 120.200 -0.448 0.000 2.411 27 E HA 0.215 4.565 4.350 0.000 0.000 0.204 27 E C 0.301 176.024 176.600 -1.461 0.000 1.059 27 E CA 0.155 56.061 56.400 -0.824 0.000 1.112 27 E CB 0.452 29.925 29.700 -0.379 0.000 1.168 27 E HN 0.524 nan 8.360 nan 0.000 0.445 28 L N -1.104 119.463 121.223 -1.093 0.000 4.114 28 L HA 0.189 4.529 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 -0.636 0.000 1.399 28 L CB 0.563 42.454 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 -0.273 0.000 2.312 29 R HA 0.155 4.495 4.340 0.000 0.000 0.205 29 R C 0.848 177.199 176.300 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 -0.077 0.000 1.014 29 R HN 0.225 nan 8.270 nan 0.000 0.503 30 F N 0.384 120.325 119.950 -0.015 0.000 2.472 30 F HA 0.206 4.733 4.527 0.000 0.000 0.312 30 F C 0.121 175.912 175.800 -0.015 0.000 1.256 30 F CA -1.393 56.599 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 1.237 121.127 119.800 0.151 0.000 2.288 31 Q HA 0.451 4.791 4.340 0.000 0.000 0.258 31 Q C 0.159 176.088 176.000 -0.117 0.000 0.957 31 Q CA 0.082 55.895 55.803 0.017 0.000 0.919 31 Q CB 1.061 29.794 28.738 -0.008 0.000 1.185 31 Q HN 1.015 nan 8.270 nan 0.000 0.408 32 A N 2.092 124.870 122.820 -0.070 0.000 2.459 32 A HA 0.047 4.367 4.320 0.000 0.000 0.685 32 A C 0.814 178.272 177.584 -0.210 0.000 0.157 32 A CA 0.688 52.655 52.037 -0.116 0.000 0.058 32 A CB -1.462 17.456 19.000 -0.137 0.000 3.969 32 A HN 2.086 nan 8.150 nan 0.000 0.548 33 A N -1.421 121.333 122.820 -0.109 0.000 2.816 33 A HA 0.132 4.452 4.320 0.000 0.000 0.270 33 A C 1.505 179.187 177.584 0.164 0.000 1.413 33 A CA 2.461 54.460 52.037 -0.064 0.000 0.866 33 A CB -2.125 16.756 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 0.660 4.980 4.320 0.000 0.000 0.218 34 A C 1.706 179.383 177.584 0.155 0.000 1.718 34 A CA 0.941 53.200 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 -0.248 108.608 108.800 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 -0.200 174.718 174.900 0.029 0.000 3.313 35 G CA 0.389 45.519 45.100 0.050 0.000 0.606 35 G HN 0.513 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 1.342 177.351 176.000 0.015 0.000 0.935 36 Q CA 0.260 56.072 55.803 0.014 0.000 0.891 36 Q CB 0.245 28.989 28.738 0.010 0.000 1.007 36 Q HN 0.479 nan 8.270 nan 0.000 0.548 37 L N 0.369 121.602 121.223 0.017 0.000 2.858 37 L HA 0.481 4.821 4.340 0.000 0.000 0.251 37 L C 1.467 178.349 176.870 0.021 0.000 1.149 37 L CA 0.046 54.897 54.840 0.018 0.000 0.955 37 L CB 0.454 42.521 42.059 0.014 0.000 1.289 37 L HN 0.265 nan 8.230 nan 0.000 0.542 38 A N 0.479 123.314 122.820 0.024 0.000 2.773 38 A HA -0.064 4.256 4.320 0.000 0.000 0.185 38 A C 1.124 178.726 177.584 0.030 0.000 1.559 38 A CA 0.821 52.874 52.037 0.026 0.000 0.663 38 A CB -0.185 18.833 19.000 0.031 0.000 1.098 38 A HN 0.324 nan 8.150 nan 0.000 0.495 39 Q N -0.626 119.194 119.800 0.033 0.000 2.805 39 Q HA 0.266 4.606 4.340 0.000 0.000 0.360 39 Q C -2.226 173.800 176.000 0.043 0.000 0.832 39 Q CA -1.416 54.413 55.803 0.044 0.000 1.020 39 Q CB 0.768 29.530 28.738 0.040 0.000 1.444 39 Q HN 0.306 nan 8.270 nan 0.000 0.391 40 P HA -0.228 nan 4.420 nan 0.000 0.220 40 P C -0.128 177.130 177.300 -0.070 0.000 1.155 40 P CA 1.353 64.445 63.100 -0.014 0.000 0.880 40 P CB 0.065 31.754 31.700 -0.019 0.000 0.790 41 H N -0.257 118.819 119.070 0.011 0.000 2.969 41 H HA 0.348 4.904 4.556 0.000 0.000 0.269 41 H C 0.534 175.864 175.328 0.005 0.000 1.223 41 H CA 0.434 56.487 56.048 0.008 0.000 1.400 41 H CB -0.407 29.359 29.762 0.008 0.000 1.500 41 H HN 0.001 nan 8.280 nan 0.000 0.486 42 R N 3.526 124.075 120.500 0.081 0.000 2.284 42 R HA 0.079 4.419 4.340 0.000 0.000 0.156 42 R C -1.388 174.917 176.300 0.009 0.000 1.145 42 R CA 0.043 56.180 56.100 0.061 0.000 0.733 42 R CB -0.688 29.636 30.300 0.041 0.000 1.309 42 R HN 0.361 nan 8.270 nan 0.000 0.466 43 V N -0.335 119.579 119.914 0.001 0.000 5.565 43 V HA 0.339 4.459 4.120 0.000 0.000 0.103 43 V C 0.645 176.736 176.094 -0.005 0.000 0.857 43 V CA -0.408 61.873 62.300 -0.031 0.000 1.349 43 V CB 0.191 31.970 31.823 -0.074 0.000 2.344 43 V HN 0.209 nan 8.190 nan 0.000 0.429 44 R N 0.967 121.462 120.500 -0.010 0.000 4.394 44 R HA 0.219 4.559 4.340 0.000 0.000 0.257 44 R C 0.518 176.866 176.300 0.079 0.000 1.727 44 R CA 0.156 56.268 56.100 0.020 0.000 1.497 44 R CB -0.042 30.262 30.300 0.005 0.000 1.406 44 R HN 0.483 nan 8.270 nan 0.000 0.745 45 Q N 0.702 120.564 119.800 0.103 0.000 2.023 45 Q HA 0.230 4.570 4.340 0.000 0.000 0.211 45 Q C -0.922 175.130 176.000 0.087 0.000 0.787 45 Q CA 0.021 55.922 55.803 0.163 0.000 1.035 45 Q CB 0.642 29.600 28.738 0.365 0.000 1.221 45 Q HN 0.441 nan 8.270 nan 0.000 0.443 46 L N 0.202 121.460 121.223 0.058 0.000 2.332 46 L HA 0.352 4.692 4.340 0.000 0.000 0.260 46 L C -0.764 176.123 176.870 0.028 0.000 1.344 46 L CA 0.198 55.062 54.840 0.040 0.000 0.741 46 L CB 0.413 42.491 42.059 0.032 0.000 0.930 46 L HN 0.012 nan 8.230 nan 0.000 0.556 47 R N -0.026 120.493 120.500 0.032 0.000 2.504 47 R HA 0.268 4.608 4.340 0.000 0.000 0.341 47 R C 0.968 177.287 176.300 0.031 0.000 0.905 47 R CA -0.237 55.877 56.100 0.024 0.000 1.133 47 R CB 0.614 30.923 30.300 0.015 0.000 1.704 47 R HN 0.240 nan 8.270 nan 0.000 0.503 48 R N 1.565 122.088 120.500 0.038 0.000 2.507 48 R HA 0.079 4.419 4.340 0.000 0.000 0.298 48 R C 0.872 177.202 176.300 0.052 0.000 0.999 48 R CA 0.378 56.501 56.100 0.038 0.000 1.082 48 R CB 0.146 30.465 30.300 0.033 0.000 1.246 48 R HN 0.068 nan 8.270 nan 0.000 0.553 49 E N -1.554 118.683 120.200 0.061 0.000 2.268 49 E HA -0.040 4.310 4.350 0.000 0.000 0.195 49 E C -0.031 176.660 176.600 0.151 0.000 0.995 49 E CA 0.810 57.266 56.400 0.094 0.000 0.836 49 E CB 0.207 29.948 29.700 0.068 0.000 0.763 49 E HN -0.002 nan 8.360 nan 0.000 0.491 50 V N 0.181 120.165 119.914 0.116 0.000 2.811 50 V HA 0.727 4.847 4.120 0.000 0.000 0.266 50 V C -0.699 175.438 176.094 0.071 0.000 0.872 50 V CA -0.203 62.181 62.300 0.140 0.000 0.992 50 V CB 0.687 32.616 31.823 0.177 0.000 1.016 50 V HN 0.413 nan 8.190 nan 0.000 0.496 51 A N 2.691 125.538 122.820 0.046 0.000 2.583 51 A HA 0.686 5.006 4.320 0.000 0.000 0.298 51 A C 0.319 177.912 177.584 0.015 0.000 1.055 51 A CA 0.341 52.394 52.037 0.026 0.000 0.714 51 A CB 1.466 20.482 19.000 0.027 0.000 1.277 51 A HN 1.394 nan 8.150 nan 0.000 0.406 52 Q N 0.243 120.046 119.800 0.004 0.000 2.305 52 Q HA -0.228 4.112 4.340 0.000 0.000 0.203 52 Q C -0.717 175.274 176.000 -0.015 0.000 0.663 52 Q CA 2.358 58.159 55.803 -0.003 0.000 1.389 52 Q CB -2.031 26.709 28.738 0.003 0.000 1.566 52 Q HN 0.937 nan 8.270 nan 0.000 0.755 53 L N -0.688 120.522 121.223 -0.021 0.000 3.135 53 L HA 0.383 4.723 4.340 0.000 0.000 0.279 53 L C 0.548 177.371 176.870 -0.078 0.000 1.200 53 L CA 0.009 54.815 54.840 -0.057 0.000 1.016 53 L CB 0.293 42.318 42.059 -0.056 0.000 1.391 53 L HN 0.209 nan 8.230 nan 0.000 0.588 54 N N 0.229 118.904 118.700 -0.041 0.000 2.282 54 N HA 0.082 4.822 4.740 0.000 0.000 0.240 54 N C 0.160 175.652 175.510 -0.031 0.000 1.182 54 N CA -0.126 52.902 53.050 -0.037 0.000 0.874 54 N CB 1.040 39.522 38.487 -0.008 0.000 1.126 54 N HN 0.194 nan 8.380 nan 0.000 0.516 55 T N -2.518 112.014 114.554 -0.036 0.000 2.952 55 T HA 0.285 4.635 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 -0.521 61.562 62.100 -0.029 0.000 1.029 55 T CB 1.755 70.609 68.868 -0.023 0.000 1.094 55 T HN 0.175 nan 8.240 nan 0.000 0.515 56 V N -1.621 118.273 119.914 -0.034 0.000 5.359 56 V HA -0.180 3.940 4.120 0.000 0.000 0.278 56 V C 0.278 176.342 176.094 -0.050 0.000 0.622 56 V CA 2.064 64.341 62.300 -0.038 0.000 0.649 56 V CB -2.801 28.997 31.823 -0.041 0.000 0.408 56 V HN 1.320 nan 8.190 nan 0.000 0.918 57 K N -0.383 119.992 120.400 -0.043 0.000 2.613 57 K HA 0.704 5.024 4.320 0.000 0.000 0.209 57 K C 0.657 177.240 176.600 -0.028 0.000 1.556 57 K CA 0.826 57.085 56.287 -0.046 0.000 1.017 57 K CB 0.865 33.331 32.500 -0.057 0.000 1.291 57 K HN 1.680 nan 8.250 nan 0.000 0.629 58 A N 0.659 123.465 122.820 -0.023 0.000 2.602 58 A HA 0.392 4.712 4.320 0.000 0.000 0.238 58 A C -0.193 177.382 177.584 -0.015 0.000 0.863 58 A CA 0.071 52.099 52.037 -0.015 0.000 1.148 58 A CB 0.124 19.117 19.000 -0.012 0.000 1.227 58 A HN 0.179 nan 8.150 nan 0.000 0.460 59 E N -0.278 119.911 120.200 -0.018 0.000 3.242 59 E HA 0.172 4.522 4.350 0.000 0.000 0.122 59 E C -0.671 175.917 176.600 -0.019 0.000 0.893 59 E CA 0.102 56.492 56.400 -0.016 0.000 1.520 59 E CB 0.108 29.799 29.700 -0.016 0.000 1.004 59 E HN 0.296 nan 8.360 nan 0.000 0.373 60 L N -1.048 120.162 121.223 -0.021 0.000 1.326 60 L HA 0.257 4.597 4.340 0.000 0.000 0.115 60 L C 1.166 178.021 176.870 -0.024 0.000 1.379 60 L CA 1.322 56.148 54.840 -0.024 0.000 1.199 60 L CB -0.912 41.128 42.059 -0.031 0.000 2.485 60 L HN 0.117 nan 8.230 nan 0.000 0.472 61 A N 0.291 123.094 122.820 -0.027 0.000 2.239 61 A HA -0.008 4.312 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 0.558 52.580 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 0.444 nan 8.150 nan 0.000 0.478 62 R N 0.305 120.796 120.500 -0.015 0.000 2.285 62 R HA -0.037 4.303 4.340 0.000 0.000 0.213 62 R C -0.079 176.215 176.300 -0.009 0.000 1.068 62 R CA 0.477 56.571 56.100 -0.011 0.000 1.004 62 R CB -0.162 30.132 30.300 -0.010 0.000 0.873 62 R HN 0.414 nan 8.270 nan 0.000 0.467 63 K N 0.926 121.320 120.400 -0.010 0.000 2.319 63 K HA -0.025 4.295 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 -0.154 56.129 56.287 -0.008 0.000 1.093 63 K CB 0.784 33.278 32.500 -0.010 0.000 0.910 63 K HN 0.197 nan 8.250 nan 0.000 0.452 64 G N 2.695 111.492 108.800 -0.005 0.000 2.727 64 G HA2 0.180 4.140 3.960 0.000 0.000 0.212 64 G HA3 0.180 4.140 3.960 0.000 0.000 0.212 64 G C -0.521 174.377 174.900 -0.003 0.000 2.076 64 G CA -0.113 44.986 45.100 -0.003 0.000 0.744 64 G HN 0.422 nan 8.290 nan 0.000 0.775 65 E N -0.117 120.081 120.200 -0.003 0.000 2.372 65 E HA 0.305 4.655 4.350 0.000 0.000 0.279 65 E C -1.005 175.594 176.600 -0.002 0.000 0.946 65 E CA -0.424 55.974 56.400 -0.002 0.000 0.769 65 E CB 2.158 31.857 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