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 1c9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQEVSFE DATA SEQUENCE IVQGNRGPQA ANVVKL 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 0.227 1 M C 0.000 176.139 176.300 -0.268 0.000 1.140 1 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 Q N 0.990 120.534 119.800 -0.426 0.000 2.841 2 Q HA 0.770 5.110 4.340 0.000 0.000 0.309 2 Q C -1.658 174.120 176.000 -0.369 0.000 0.868 2 Q CA -1.195 54.387 55.803 -0.367 0.000 0.760 2 Q CB 2.565 31.078 28.738 -0.376 0.000 1.454 2 Q HN 0.756 nan 8.270 nan 0.000 0.449 3 R N -0.712 119.709 120.500 -0.132 0.000 2.778 3 R HA 0.894 5.234 4.340 0.000 0.000 0.277 3 R C -0.525 175.917 176.300 0.237 0.000 0.977 3 R CA -0.355 55.782 56.100 0.062 0.000 0.950 3 R CB 2.176 32.502 30.300 0.043 0.000 1.165 3 R HN 0.843 nan 8.270 nan 0.000 0.474 4 G N 0.496 109.497 108.800 0.334 0.000 2.682 4 G HA2 0.442 4.402 3.960 0.000 0.000 0.303 4 G HA3 0.442 4.402 3.960 0.000 0.000 0.303 4 G C -1.761 173.211 174.900 0.121 0.000 1.341 4 G CA -0.833 44.416 45.100 0.250 0.000 0.784 4 G HN 0.489 nan 8.290 nan 0.000 0.497 5 K N -0.746 119.691 120.400 0.061 0.000 2.422 5 K HA 0.705 5.025 4.320 0.000 0.000 0.251 5 K C -1.013 175.584 176.600 -0.005 0.000 0.933 5 K CA -0.840 55.464 56.287 0.029 0.000 0.798 5 K CB 2.676 35.199 32.500 0.039 0.000 1.238 5 K HN 0.267 nan 8.250 nan 0.000 0.428 6 V N 3.742 123.645 119.914 -0.018 0.000 2.485 6 V HA -0.029 4.091 4.120 0.000 0.000 0.287 6 V C 1.565 177.680 176.094 0.034 0.000 1.022 6 V CA 0.074 62.357 62.300 -0.029 0.000 1.067 6 V CB 0.704 32.504 31.823 -0.039 0.000 0.967 6 V HN 0.914 nan 8.190 nan 0.000 0.479 7 K N 5.542 125.963 120.400 0.035 0.000 2.021 7 K HA 0.018 4.338 4.320 0.000 0.000 0.205 7 K C 0.322 177.091 176.600 0.281 0.000 1.047 7 K CA 1.043 57.408 56.287 0.129 0.000 0.943 7 K CB 0.344 32.918 32.500 0.123 0.000 0.725 7 K HN 0.828 nan 8.250 nan 0.000 0.439 8 W N -1.871 119.515 121.300 0.143 0.000 3.153 8 W HA 0.442 5.102 4.660 0.000 0.000 0.316 8 W C -2.188 174.455 176.519 0.206 0.000 1.255 8 W CA -1.166 56.263 57.345 0.140 0.000 1.192 8 W CB 0.255 29.778 29.460 0.105 0.000 1.400 8 W HN -0.121 nan 8.180 nan 0.000 0.568 9 F N 3.410 123.553 119.950 0.322 0.000 2.630 9 F HA 0.282 4.809 4.527 0.000 0.000 0.325 9 F C -0.810 175.108 175.800 0.198 0.000 1.184 9 F CA -0.608 57.461 58.000 0.113 0.000 1.011 9 F CB 1.355 40.340 39.000 -0.026 0.000 1.268 9 F HN 0.376 nan 8.300 nan 0.000 0.480 10 N N 5.609 124.161 118.700 -0.246 0.000 2.415 10 N HA 0.048 4.788 4.740 0.000 0.000 0.246 10 N C 0.597 175.905 175.510 -0.337 0.000 1.078 10 N CA 0.336 53.259 53.050 -0.212 0.000 0.942 10 N CB 0.469 38.785 38.487 -0.285 0.000 1.140 10 N HN 0.953 nan 8.380 nan 0.000 0.501 11 N N 2.934 121.636 118.700 0.004 0.000 2.166 11 N HA -0.214 4.526 4.740 0.000 0.000 0.186 11 N C 1.161 176.697 175.510 0.042 0.000 1.019 11 N CA 1.112 54.252 53.050 0.151 0.000 0.856 11 N CB 0.251 38.867 38.487 0.214 0.000 0.993 11 N HN 0.701 nan 8.380 nan 0.000 0.426 12 E N 0.780 120.973 120.200 -0.012 0.000 2.077 12 E HA -0.141 4.209 4.350 0.000 0.000 0.193 12 E C 1.619 178.198 176.600 -0.035 0.000 0.989 12 E CA 1.308 57.703 56.400 -0.009 0.000 0.800 12 E CB 0.148 29.841 29.700 -0.012 0.000 0.746 12 E HN 0.273 nan 8.360 nan 0.000 0.452 13 K N -1.127 119.209 120.400 -0.107 0.000 2.305 13 K HA 0.102 4.422 4.320 0.000 0.000 0.199 13 K C 0.941 177.527 176.600 -0.023 0.000 1.047 13 K CA 0.533 56.788 56.287 -0.053 0.000 0.976 13 K CB 0.421 32.836 32.500 -0.141 0.000 0.765 13 K HN 0.319 nan 8.250 nan 0.000 0.474 14 G N 1.622 110.285 108.800 -0.229 0.000 2.160 14 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 14 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 14 G C -0.365 174.389 174.900 -0.244 0.000 1.022 14 G CA 0.734 45.753 45.100 -0.134 0.000 0.741 14 G HN 0.433 nan 8.290 nan 0.000 0.508 15 Y N -2.983 116.840 120.300 -0.795 0.000 2.670 15 Y HA 0.831 5.382 4.550 0.000 0.000 0.334 15 Y C 0.449 175.754 175.900 -0.993 0.000 1.185 15 Y CA -0.775 56.883 58.100 -0.736 0.000 1.053 15 Y CB 0.925 39.235 38.460 -0.251 0.000 1.298 15 Y HN 1.034 nan 8.280 nan 0.000 0.459 16 G N 0.312 108.703 108.800 -0.681 0.000 2.510 16 G HA2 0.543 4.503 3.960 0.000 0.000 0.277 16 G HA3 0.543 4.503 3.960 0.000 0.000 0.277 16 G C -2.450 171.794 174.900 -1.093 0.000 1.223 16 G CA -0.999 43.518 45.100 -0.972 0.000 0.887 16 G HN 0.550 nan 8.290 nan 0.000 0.485 17 F N -0.183 119.227 119.950 -0.901 0.000 2.588 17 F HA 0.673 5.201 4.527 0.000 0.000 0.310 17 F C 0.043 175.613 175.800 -0.383 0.000 1.082 17 F CA -0.624 57.043 58.000 -0.554 0.000 0.929 17 F CB 2.377 41.088 39.000 -0.481 0.000 1.254 17 F HN 0.224 nan 8.300 nan 0.000 0.455 18 I N 2.340 122.809 120.570 -0.169 0.000 2.331 18 I HA 0.282 4.452 4.170 0.000 0.000 0.292 18 I C -0.320 175.756 176.117 -0.069 0.000 0.998 18 I CA -0.586 60.593 61.300 -0.202 0.000 1.267 18 I CB 1.350 39.038 38.000 -0.520 0.000 1.386 18 I HN 0.609 nan 8.210 nan 0.000 0.476 19 E N 6.139 126.334 120.200 -0.009 0.000 2.266 19 E HA 0.575 4.926 4.350 0.000 0.000 0.277 19 E C -1.331 175.312 176.600 0.071 0.000 1.018 19 E CA -0.780 55.648 56.400 0.046 0.000 0.840 19 E CB 2.074 31.810 29.700 0.060 0.000 1.082 19 E HN 0.252 nan 8.360 nan 0.000 0.395 20 V N 2.811 122.784 119.914 0.099 0.000 2.448 20 V HA 0.134 4.254 4.120 0.000 0.000 0.295 20 V C -0.233 175.918 176.094 0.095 0.000 1.025 20 V CA -0.880 61.502 62.300 0.136 0.000 0.859 20 V CB 1.436 33.370 31.823 0.184 0.000 0.988 20 V HN 0.736 nan 8.190 nan 0.000 0.431 21 E N 3.237 123.488 120.200 0.084 0.000 2.351 21 E HA 0.368 4.718 4.350 0.000 0.000 0.266 21 E C 1.199 177.832 176.600 0.056 0.000 1.031 21 E CA 0.844 57.281 56.400 0.061 0.000 0.911 21 E CB 0.546 30.277 29.700 0.050 0.000 0.986 21 E HN 1.087 nan 8.360 nan 0.000 0.446 22 G N 2.646 111.475 108.800 0.048 0.000 2.162 22 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 22 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 22 G C 0.379 175.309 174.900 0.049 0.000 0.976 22 G CA -0.082 45.044 45.100 0.042 0.000 0.655 22 G HN 0.841 nan 8.290 nan 0.000 0.533 23 G N -1.226 107.612 108.800 0.063 0.000 2.798 23 G HA2 0.705 4.666 3.960 0.000 0.000 0.286 23 G HA3 0.705 4.666 3.960 0.000 0.000 0.286 23 G C -0.195 174.751 174.900 0.077 0.000 1.389 23 G CA 0.403 45.547 45.100 0.072 0.000 0.894 23 G HN 0.799 nan 8.290 nan 0.000 0.488 24 S N 0.428 116.178 115.700 0.083 0.000 2.585 24 S HA 0.281 4.751 4.470 0.000 0.000 0.273 24 S C -0.191 174.473 174.600 0.108 0.000 1.339 24 S CA -0.474 57.777 58.200 0.084 0.000 1.028 24 S CB 0.778 64.029 63.200 0.084 0.000 0.906 24 S HN 0.497 nan 8.310 nan 0.000 0.528 25 D N 1.230 121.690 120.400 0.101 0.000 2.423 25 D HA 0.200 4.840 4.640 0.000 0.000 0.238 25 D C -0.404 176.033 176.300 0.228 0.000 1.142 25 D CA 0.196 54.282 54.000 0.144 0.000 0.884 25 D CB 0.481 41.340 40.800 0.098 0.000 1.199 25 D HN 0.120 nan 8.370 nan 0.000 0.438 26 V N 2.909 122.936 119.914 0.188 0.000 2.444 26 V HA 0.163 4.283 4.120 0.000 0.000 0.294 26 V C -0.072 176.005 176.094 -0.028 0.000 1.022 26 V CA -1.021 61.337 62.300 0.096 0.000 0.850 26 V CB 1.228 32.997 31.823 -0.090 0.000 0.992 26 V HN 0.376 nan 8.190 nan 0.000 0.426 27 F N 5.673 125.470 119.950 -0.256 0.000 2.572 27 F HA 0.432 4.959 4.527 0.000 0.000 0.370 27 F C 0.035 175.566 175.800 -0.449 0.000 1.103 27 F CA 0.435 57.968 58.000 -0.778 0.000 1.286 27 F CB 0.903 39.575 39.000 -0.547 0.000 1.105 27 F HN 0.339 nan 8.300 nan 0.000 0.583 28 V N 7.270 126.405 119.914 -1.299 0.000 2.577 28 V HA 0.309 4.429 4.120 0.000 0.000 0.303 28 V C -1.192 174.382 176.094 -0.868 0.000 1.042 28 V CA -0.502 61.316 62.300 -0.803 0.000 0.872 28 V CB 1.251 32.810 31.823 -0.439 0.000 0.998 28 V HN 0.906 nan 8.190 nan 0.000 0.423 29 H N 5.469 124.188 119.070 -0.585 0.000 2.502 29 H HA 0.282 4.838 4.556 0.000 0.000 0.338 29 H C 0.808 176.098 175.328 -0.064 0.000 1.155 29 H CA 0.197 56.091 56.048 -0.257 0.000 1.237 29 H CB 1.821 31.504 29.762 -0.132 0.000 1.534 29 H HN 0.808 nan 8.280 nan 0.000 0.523 30 F N 1.642 121.347 119.950 -0.409 0.000 2.269 30 F HA -0.162 4.365 4.527 0.000 0.000 0.301 30 F C 2.110 177.852 175.800 -0.098 0.000 1.082 30 F CA 1.220 59.119 58.000 -0.168 0.000 1.360 30 F CB -1.079 37.823 39.000 -0.163 0.000 1.041 30 F HN 0.458 nan 8.300 nan 0.000 0.512 31 T N -1.753 112.401 114.554 -0.667 0.000 2.977 31 T HA 0.044 4.394 4.350 0.000 0.000 0.271 31 T C 1.885 176.521 174.700 -0.107 0.000 1.105 31 T CA 0.805 62.694 62.100 -0.353 0.000 1.116 31 T CB -0.809 67.884 68.868 -0.292 0.000 0.878 31 T HN 0.447 nan 8.240 nan 0.000 0.509 32 A N 0.854 123.635 122.820 -0.066 0.000 2.169 32 A HA 0.416 4.736 4.320 0.000 0.000 0.212 32 A C 1.055 178.621 177.584 -0.030 0.000 1.153 32 A CA -0.187 51.829 52.037 -0.036 0.000 0.756 32 A CB -0.474 18.507 19.000 -0.033 0.000 0.813 32 A HN 0.633 nan 8.150 nan 0.000 0.471 33 I N 1.582 122.131 120.570 -0.035 0.000 2.471 33 I HA 0.060 4.230 4.170 0.000 0.000 0.286 33 I C 0.069 176.173 176.117 -0.022 0.000 1.079 33 I CA -0.365 60.910 61.300 -0.042 0.000 1.398 33 I CB 0.703 38.661 38.000 -0.070 0.000 1.403 33 I HN 0.289 nan 8.210 nan 0.000 0.530 34 Q N 4.187 123.976 119.800 -0.019 0.000 2.256 34 Q HA 0.635 4.975 4.340 0.000 0.000 0.232 34 Q C 0.469 176.463 176.000 -0.011 0.000 0.965 34 Q CA -0.114 55.684 55.803 -0.009 0.000 0.908 34 Q CB 1.543 30.279 28.738 -0.003 0.000 1.209 34 Q HN 0.928 nan 8.270 nan 0.000 0.489 35 G N 0.655 109.453 108.800 -0.004 0.000 2.685 35 G HA2 -0.172 3.788 3.960 0.000 0.000 0.387 35 G HA3 -0.172 3.788 3.960 0.000 0.000 0.387 35 G C -0.735 174.166 174.900 0.002 0.000 1.324 35 G CA -0.112 44.986 45.100 -0.002 0.000 0.878 35 G HN 0.761 nan 8.290 nan 0.000 0.527 36 E N -0.493 119.710 120.200 0.006 0.000 2.254 36 E HA 0.714 5.064 4.350 0.000 0.000 0.258 36 E C 0.590 177.201 176.600 0.019 0.000 1.033 36 E CA -0.240 56.167 56.400 0.012 0.000 0.893 36 E CB 1.610 31.318 29.700 0.013 0.000 1.204 36 E HN 2.647 nan 8.360 nan 0.000 0.425 37 G N -0.111 108.708 108.800 0.033 0.000 2.699 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 37 G C -0.884 174.064 174.900 0.080 0.000 1.301 37 G CA -0.509 44.629 45.100 0.063 0.000 0.816 37 G HN 0.598 nan 8.290 nan 0.000 0.595 38 F N 1.508 121.442 119.950 -0.027 0.000 2.608 38 F HA 0.434 4.961 4.527 0.000 0.000 0.380 38 F C 1.094 176.866 175.800 -0.046 0.000 1.083 38 F CA 0.012 57.989 58.000 -0.039 0.000 1.266 38 F CB 0.640 39.613 39.000 -0.045 0.000 1.076 38 F HN 0.269 nan 8.300 nan 0.000 0.574 39 K N 5.299 125.388 120.400 -0.519 0.000 2.262 39 K HA 0.236 4.556 4.320 0.000 0.000 0.288 39 K C -0.114 176.349 176.600 -0.228 0.000 1.090 39 K CA -0.062 56.067 56.287 -0.264 0.000 0.918 39 K CB 0.679 33.104 32.500 -0.124 0.000 1.139 39 K HN 0.762 nan 8.250 nan 0.000 0.462 40 T N 2.268 116.736 114.554 -0.144 0.000 2.802 40 T HA 0.679 5.030 4.350 0.000 0.000 0.311 40 T C -1.604 172.773 174.700 -0.537 0.000 1.405 40 T CA -0.669 61.280 62.100 -0.252 0.000 1.016 40 T CB 0.954 69.923 68.868 0.168 0.000 1.352 40 T HN 0.368 nan 8.240 nan 0.000 0.498 41 L N 1.906 122.579 121.223 -0.915 0.000 2.393 41 L HA 0.700 5.040 4.340 0.000 0.000 0.260 41 L C -0.709 176.007 176.870 -0.257 0.000 1.002 41 L CA -1.043 53.430 54.840 -0.611 0.000 0.818 41 L CB 2.331 43.925 42.059 -0.775 0.000 1.369 41 L HN 0.532 nan 8.230 nan 0.000 0.412 42 E N 1.231 121.367 120.200 -0.106 0.000 2.227 42 E HA 0.205 4.555 4.350 0.000 0.000 0.268 42 E C -0.980 175.639 176.600 0.032 0.000 0.907 42 E CA -0.701 55.703 56.400 0.006 0.000 0.786 42 E CB 2.390 32.093 29.700 0.005 0.000 1.191 42 E HN 0.494 nan 8.360 nan 0.000 0.411 43 E N 0.307 120.561 120.200 0.090 0.000 2.608 43 E HA 0.014 4.364 4.350 0.000 0.000 0.259 43 E C 0.694 177.328 176.600 0.058 0.000 0.951 43 E CA 1.237 57.697 56.400 0.099 0.000 0.945 43 E CB 0.057 29.835 29.700 0.131 0.000 0.916 43 E HN 0.753 nan 8.360 nan 0.000 0.477 44 G N 3.429 112.259 108.800 0.050 0.000 2.234 44 G HA2 -0.344 3.616 3.960 0.000 0.000 0.235 44 G HA3 -0.344 3.616 3.960 0.000 0.000 0.235 44 G C 0.298 175.210 174.900 0.019 0.000 0.997 44 G CA 0.297 45.418 45.100 0.035 0.000 0.623 44 G HN 0.621 nan 8.290 nan 0.000 0.514 45 Q N 1.298 121.101 119.800 0.005 0.000 2.274 45 Q HA 0.448 4.788 4.340 0.000 0.000 0.280 45 Q C 0.405 176.404 176.000 -0.002 0.000 1.047 45 Q CA 0.196 55.993 55.803 -0.009 0.000 0.907 45 Q CB 0.321 29.036 28.738 -0.038 0.000 1.171 45 Q HN 0.534 nan 8.270 nan 0.000 0.381 46 E N 2.348 122.553 120.200 0.009 0.000 2.338 46 E HA 0.347 4.697 4.350 0.000 0.000 0.272 46 E C -1.185 175.432 176.600 0.028 0.000 1.029 46 E CA -0.584 55.832 56.400 0.027 0.000 0.872 46 E CB 0.773 30.491 29.700 0.030 0.000 1.015 46 E HN 0.444 nan 8.360 nan 0.000 0.417 47 V N 0.855 120.807 119.914 0.063 0.000 3.007 47 V HA 0.660 4.780 4.120 0.000 0.000 0.311 47 V C -0.423 175.781 176.094 0.182 0.000 1.120 47 V CA -0.882 61.472 62.300 0.090 0.000 0.980 47 V CB 1.609 33.468 31.823 0.060 0.000 1.033 47 V HN 0.687 nan 8.190 nan 0.000 0.429 48 S N 2.870 118.659 115.700 0.148 0.000 2.565 48 S HA 0.975 5.445 4.470 0.000 0.000 0.290 48 S C -0.721 174.014 174.600 0.224 0.000 1.150 48 S CA -0.462 57.811 58.200 0.122 0.000 1.058 48 S CB 1.369 64.581 63.200 0.021 0.000 1.032 48 S HN 2.030 nan 8.310 nan 0.000 0.510 49 F N -1.464 118.476 119.950 -0.017 0.000 2.773 49 F HA 0.728 5.255 4.527 0.000 0.000 0.314 49 F C -1.381 174.412 175.800 -0.011 0.000 1.160 49 F CA -1.144 56.845 58.000 -0.019 0.000 0.920 49 F CB 0.666 39.651 39.000 -0.025 0.000 1.323 49 F HN 0.687 nan 8.300 nan 0.000 0.457 50 E N 1.696 121.926 120.200 0.049 0.000 2.263 50 E HA 0.736 5.086 4.350 0.000 0.000 0.264 50 E C -1.321 175.396 176.600 0.195 0.000 0.923 50 E CA -1.023 55.373 56.400 -0.006 0.000 0.802 50 E CB 3.032 32.735 29.700 0.004 0.000 1.228 50 E HN 0.619 nan 8.360 nan 0.000 0.417 51 I N 1.753 122.398 120.570 0.125 0.000 2.377 51 I HA 0.344 4.514 4.170 0.000 0.000 0.293 51 I C -0.225 175.945 176.117 0.087 0.000 0.987 51 I CA -1.122 60.278 61.300 0.165 0.000 1.185 51 I CB 1.593 39.695 38.000 0.169 0.000 1.341 51 I HN 0.413 nan 8.210 nan 0.000 0.455 52 V N 2.807 122.769 119.914 0.080 0.000 3.001 52 V HA 0.577 4.697 4.120 0.000 0.000 0.314 52 V C -0.874 175.244 176.094 0.040 0.000 1.099 52 V CA -0.751 61.577 62.300 0.046 0.000 0.989 52 V CB 2.089 33.932 31.823 0.033 0.000 1.040 52 V HN 0.628 nan 8.190 nan 0.000 0.434 53 Q N 1.537 121.350 119.800 0.022 0.000 2.348 53 Q HA 0.647 4.987 4.340 0.000 0.000 0.265 53 Q C 0.062 176.059 176.000 -0.005 0.000 0.998 53 Q CA 0.131 55.941 55.803 0.011 0.000 0.831 53 Q CB 1.874 30.618 28.738 0.009 0.000 1.251 53 Q HN 1.179 nan 8.270 nan 0.000 0.456 54 G N 1.501 110.291 108.800 -0.017 0.000 2.887 54 G HA2 0.149 4.109 3.960 0.000 0.000 0.277 54 G HA3 0.149 4.109 3.960 0.000 0.000 0.277 54 G C 0.799 175.671 174.900 -0.046 0.000 1.346 54 G CA -0.504 44.575 45.100 -0.035 0.000 1.058 54 G HN 0.635 nan 8.290 nan 0.000 0.535 55 N N -0.585 118.080 118.700 -0.058 0.000 2.364 55 N HA -0.097 4.643 4.740 0.000 0.000 0.183 55 N C 1.215 176.681 175.510 -0.074 0.000 1.022 55 N CA 0.627 53.642 53.050 -0.059 0.000 0.883 55 N CB 0.075 38.526 38.487 -0.060 0.000 0.965 55 N HN 0.272 nan 8.380 nan 0.000 0.438 56 R N 0.292 120.731 120.500 -0.102 0.000 2.334 56 R HA 0.258 4.598 4.340 0.000 0.000 0.216 56 R C 0.833 177.066 176.300 -0.112 0.000 0.905 56 R CA 0.574 56.595 56.100 -0.133 0.000 1.064 56 R CB 0.163 30.331 30.300 -0.220 0.000 1.046 56 R HN 0.451 nan 8.270 nan 0.000 0.508 57 G N 1.713 110.470 108.800 -0.071 0.000 2.466 57 G HA2 -0.176 3.785 3.960 0.000 0.000 0.316 57 G HA3 -0.176 3.785 3.960 0.000 0.000 0.316 57 G C -2.888 172.004 174.900 -0.014 0.000 1.270 57 G CA -1.092 43.987 45.100 -0.036 0.000 0.982 57 G HN -0.057 nan 8.290 nan 0.000 0.506 58 P HA 0.339 nan 4.420 nan 0.000 0.271 58 P C -0.400 176.951 177.300 0.085 0.000 1.216 58 P CA 0.431 63.565 63.100 0.058 0.000 0.776 58 P CB 1.073 32.821 31.700 0.080 0.000 0.881 59 Q N 0.844 120.705 119.800 0.102 0.000 2.575 59 Q HA 0.734 5.074 4.340 0.000 0.000 0.290 59 Q C -1.561 174.501 176.000 0.103 0.000 0.963 59 Q CA -1.331 54.559 55.803 0.144 0.000 0.783 59 Q CB 1.273 30.134 28.738 0.205 0.000 1.467 59 Q HN 0.370 nan 8.270 nan 0.000 0.402 60 A N 0.570 123.415 122.820 0.042 0.000 2.322 60 A HA 0.805 5.126 4.320 0.000 0.000 0.269 60 A C -0.513 177.109 177.584 0.064 0.000 1.094 60 A CA 0.277 52.348 52.037 0.057 0.000 0.807 60 A CB 0.642 19.569 19.000 -0.122 0.000 1.047 60 A HN 0.893 nan 8.150 nan 0.000 0.487 61 A N 1.296 124.183 122.820 0.112 0.000 2.469 61 A HA 0.664 4.984 4.320 0.000 0.000 0.299 61 A C 0.212 177.846 177.584 0.083 0.000 1.098 61 A CA -0.294 51.784 52.037 0.067 0.000 0.737 61 A CB 0.598 19.629 19.000 0.051 0.000 1.312 61 A HN 1.827 nan 8.150 nan 0.000 0.414 62 N N -0.191 118.535 118.700 0.044 0.000 2.727 62 N HA -0.137 4.603 4.740 0.000 0.000 0.251 62 N C -0.723 174.824 175.510 0.063 0.000 1.040 62 N CA 0.987 54.061 53.050 0.039 0.000 0.712 62 N CB -1.219 37.285 38.487 0.028 0.000 0.912 62 N HN 0.678 nan 8.380 nan 0.000 0.545 63 V N 1.329 121.274 119.914 0.050 0.000 2.372 63 V HA 0.271 4.391 4.120 0.000 0.000 0.261 63 V C 0.647 176.753 176.094 0.020 0.000 1.055 63 V CA -0.529 61.803 62.300 0.054 0.000 0.930 63 V CB 1.275 33.089 31.823 -0.015 0.000 1.031 63 V HN 0.129 nan 8.190 nan 0.000 0.479 64 V N 5.937 125.874 119.914 0.038 0.000 2.417 64 V HA 0.337 4.457 4.120 0.000 0.000 0.291 64 V C 0.338 176.439 176.094 0.011 0.000 1.024 64 V CA -1.085 61.224 62.300 0.015 0.000 0.861 64 V CB 1.662 33.495 31.823 0.017 0.000 0.985 64 V HN 0.765 nan 8.190 nan 0.000 0.436 65 K N 4.796 125.189 120.400 -0.011 0.000 2.379 65 K HA 0.422 4.742 4.320 0.000 0.000 0.284 65 K C -0.423 176.176 176.600 -0.003 0.000 1.044 65 K CA -0.073 56.205 56.287 -0.015 0.000 0.974 65 K CB 0.607 33.088 32.500 -0.032 0.000 0.962 65 K HN 0.500 nan 8.250 nan 0.000 0.474 66 L N 0.000 121.226 121.223 0.004 0.000 2.949 66 L HA 0.000 4.340 4.340 0.000 0.000 0.249 66 L CA 0.000 54.844 54.840 0.007 0.000 0.813 66 L CB 0.000 42.068 42.059 0.015 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502