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 1hzc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQEGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQAVSFE DATA SEQUENCE IVQGNRGPQA ANVVKE 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 0.000 176.144 176.300 -0.261 0.000 1.140 1 M CA 0.000 55.180 55.300 -0.200 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.126 0.000 1.302 2 Q N 0.383 119.924 119.800 -0.432 0.000 2.782 2 Q HA 0.788 5.128 4.340 0.000 0.000 0.308 2 Q C -1.609 174.146 176.000 -0.408 0.000 0.883 2 Q CA -1.041 54.533 55.803 -0.382 0.000 0.755 2 Q CB 2.625 31.139 28.738 -0.373 0.000 1.454 2 Q HN 0.649 nan 8.270 nan 0.000 0.452 3 E N -0.692 119.407 120.200 -0.169 0.000 2.244 3 E HA 0.786 5.136 4.350 0.000 0.000 0.266 3 E C -0.756 175.949 176.600 0.174 0.000 0.914 3 E CA -0.813 55.595 56.400 0.013 0.000 0.794 3 E CB 2.132 31.842 29.700 0.017 0.000 1.210 3 E HN 0.753 nan 8.360 nan 0.000 0.414 4 G N 1.027 109.997 108.800 0.284 0.000 2.634 4 G HA2 0.488 4.448 3.960 0.000 0.000 0.309 4 G HA3 0.488 4.448 3.960 0.000 0.000 0.309 4 G C -1.457 173.527 174.900 0.140 0.000 1.299 4 G CA -0.684 44.566 45.100 0.250 0.000 0.798 4 G HN 0.272 nan 8.290 nan 0.000 0.490 5 K N -0.391 120.060 120.400 0.084 0.000 2.426 5 K HA 0.574 4.894 4.320 0.000 0.000 0.251 5 K C -0.961 175.648 176.600 0.014 0.000 0.941 5 K CA -0.811 55.503 56.287 0.046 0.000 0.808 5 K CB 3.117 35.647 32.500 0.050 0.000 1.265 5 K HN 0.260 nan 8.250 nan 0.000 0.432 6 V N 3.487 123.399 119.914 -0.003 0.000 2.521 6 V HA -0.024 4.096 4.120 0.000 0.000 0.286 6 V C 1.499 177.624 176.094 0.051 0.000 1.034 6 V CA 0.429 62.722 62.300 -0.012 0.000 1.045 6 V CB 0.863 32.668 31.823 -0.029 0.000 0.974 6 V HN 0.787 nan 8.190 nan 0.000 0.480 7 K N 5.558 125.996 120.400 0.063 0.000 2.044 7 K HA 0.044 4.365 4.320 0.000 0.000 0.204 7 K C 0.338 177.117 176.600 0.299 0.000 1.045 7 K CA 0.888 57.269 56.287 0.156 0.000 0.951 7 K CB 0.363 32.961 32.500 0.163 0.000 0.738 7 K HN 0.818 nan 8.250 nan 0.000 0.443 8 W N -1.597 119.801 121.300 0.164 0.000 3.146 8 W HA 0.469 5.129 4.660 0.000 0.000 0.319 8 W C -2.207 174.455 176.519 0.237 0.000 1.258 8 W CA -1.150 56.293 57.345 0.163 0.000 1.189 8 W CB 0.365 29.904 29.460 0.132 0.000 1.412 8 W HN -0.104 nan 8.180 nan 0.000 0.567 9 F N 3.470 123.632 119.950 0.352 0.000 2.630 9 F HA 0.278 4.805 4.527 0.000 0.000 0.325 9 F C -0.958 174.974 175.800 0.221 0.000 1.184 9 F CA -0.619 57.458 58.000 0.128 0.000 1.011 9 F CB 1.400 40.389 39.000 -0.018 0.000 1.268 9 F HN 0.384 nan 8.300 nan 0.000 0.480 10 N N 5.605 124.170 118.700 -0.226 0.000 2.437 10 N HA 0.067 4.807 4.740 0.000 0.000 0.243 10 N C 0.503 175.810 175.510 -0.338 0.000 1.041 10 N CA 0.285 53.221 53.050 -0.190 0.000 0.940 10 N CB 0.541 38.884 38.487 -0.239 0.000 1.133 10 N HN 0.964 nan 8.380 nan 0.000 0.506 11 N N 2.726 121.436 118.700 0.017 0.000 2.166 11 N HA -0.210 4.530 4.740 0.000 0.000 0.186 11 N C 0.947 176.480 175.510 0.038 0.000 1.019 11 N CA 0.986 54.131 53.050 0.159 0.000 0.856 11 N CB 0.316 38.934 38.487 0.219 0.000 0.993 11 N HN 0.566 nan 8.380 nan 0.000 0.426 12 E N 1.308 121.496 120.200 -0.020 0.000 2.051 12 E HA -0.117 4.233 4.350 0.000 0.000 0.192 12 E C 1.623 178.189 176.600 -0.056 0.000 0.991 12 E CA 1.553 57.940 56.400 -0.023 0.000 0.799 12 E CB 0.033 29.721 29.700 -0.020 0.000 0.748 12 E HN 0.303 nan 8.360 nan 0.000 0.449 13 K N -1.386 118.928 120.400 -0.143 0.000 2.228 13 K HA 0.117 4.437 4.320 0.000 0.000 0.202 13 K C 1.030 177.578 176.600 -0.087 0.000 1.051 13 K CA 0.622 56.832 56.287 -0.129 0.000 0.960 13 K CB 0.113 32.420 32.500 -0.322 0.000 0.743 13 K HN 0.288 nan 8.250 nan 0.000 0.458 14 G N 1.514 110.157 108.800 -0.262 0.000 2.160 14 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 14 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 14 G C -0.380 174.350 174.900 -0.283 0.000 1.022 14 G CA 0.763 45.773 45.100 -0.150 0.000 0.741 14 G HN 0.429 nan 8.290 nan 0.000 0.508 15 Y N -3.082 116.725 120.300 -0.822 0.000 2.638 15 Y HA 0.829 5.379 4.550 0.000 0.000 0.335 15 Y C 0.442 175.726 175.900 -1.028 0.000 1.155 15 Y CA -0.877 56.757 58.100 -0.776 0.000 1.046 15 Y CB 0.892 39.170 38.460 -0.303 0.000 1.303 15 Y HN 1.018 nan 8.280 nan 0.000 0.460 16 G N 0.366 108.755 108.800 -0.686 0.000 2.510 16 G HA2 0.556 4.517 3.960 0.000 0.000 0.277 16 G HA3 0.556 4.517 3.960 0.000 0.000 0.277 16 G C -2.434 171.783 174.900 -1.138 0.000 1.223 16 G CA -0.992 43.513 45.100 -0.992 0.000 0.887 16 G HN 0.548 nan 8.290 nan 0.000 0.485 17 F N -0.179 119.251 119.950 -0.867 0.000 2.578 17 F HA 0.658 5.186 4.527 0.000 0.000 0.311 17 F C 0.026 175.618 175.800 -0.347 0.000 1.094 17 F CA -0.615 57.075 58.000 -0.517 0.000 0.923 17 F CB 2.390 41.127 39.000 -0.439 0.000 1.230 17 F HN 0.217 nan 8.300 nan 0.000 0.450 18 I N 2.470 122.953 120.570 -0.144 0.000 2.331 18 I HA 0.274 4.444 4.170 0.000 0.000 0.292 18 I C -0.291 175.802 176.117 -0.040 0.000 0.998 18 I CA -0.549 60.650 61.300 -0.170 0.000 1.267 18 I CB 1.294 39.012 38.000 -0.470 0.000 1.386 18 I HN 0.618 nan 8.210 nan 0.000 0.476 19 E N 6.027 126.238 120.200 0.019 0.000 2.277 19 E HA 0.598 4.948 4.350 0.000 0.000 0.274 19 E C -1.299 175.354 176.600 0.089 0.000 1.022 19 E CA -0.816 55.623 56.400 0.064 0.000 0.853 19 E CB 2.051 31.795 29.700 0.074 0.000 1.086 19 E HN 0.241 nan 8.360 nan 0.000 0.397 20 V N 2.389 122.369 119.914 0.111 0.000 2.487 20 V HA 0.132 4.252 4.120 0.000 0.000 0.298 20 V C -0.175 175.977 176.094 0.096 0.000 1.028 20 V CA -1.016 61.369 62.300 0.140 0.000 0.860 20 V CB 1.554 33.487 31.823 0.184 0.000 0.991 20 V HN 0.691 nan 8.190 nan 0.000 0.427 21 E N 3.046 123.296 120.200 0.083 0.000 2.415 21 E HA 0.251 4.601 4.350 0.000 0.000 0.260 21 E C 1.277 177.909 176.600 0.053 0.000 1.016 21 E CA 1.149 57.585 56.400 0.060 0.000 0.924 21 E CB 0.838 30.568 29.700 0.050 0.000 0.961 21 E HN 1.110 nan 8.360 nan 0.000 0.459 22 G N 2.598 111.427 108.800 0.047 0.000 2.184 22 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 22 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 22 G C 0.551 175.479 174.900 0.047 0.000 0.975 22 G CA 0.209 45.334 45.100 0.041 0.000 0.642 22 G HN 0.832 nan 8.290 nan 0.000 0.536 23 G N -1.180 107.656 108.800 0.060 0.000 2.949 23 G HA2 0.697 4.658 3.960 0.000 0.000 0.285 23 G HA3 0.697 4.658 3.960 0.000 0.000 0.285 23 G C -0.278 174.666 174.900 0.074 0.000 1.395 23 G CA 0.447 45.588 45.100 0.068 0.000 0.901 23 G HN 0.785 nan 8.290 nan 0.000 0.519 24 S N 0.340 116.088 115.700 0.080 0.000 2.601 24 S HA 0.335 4.805 4.470 0.000 0.000 0.271 24 S C -0.289 174.374 174.600 0.105 0.000 1.305 24 S CA -0.512 57.736 58.200 0.080 0.000 1.022 24 S CB 0.897 64.145 63.200 0.080 0.000 0.940 24 S HN 0.490 nan 8.310 nan 0.000 0.525 25 D N 1.241 121.700 120.400 0.098 0.000 2.400 25 D HA 0.204 4.844 4.640 0.000 0.000 0.238 25 D C -0.424 176.009 176.300 0.221 0.000 1.157 25 D CA 0.214 54.300 54.000 0.143 0.000 0.889 25 D CB 0.483 41.345 40.800 0.104 0.000 1.199 25 D HN 0.107 nan 8.370 nan 0.000 0.436 26 V N 2.831 122.855 119.914 0.183 0.000 2.444 26 V HA 0.170 4.290 4.120 0.000 0.000 0.294 26 V C -0.102 175.980 176.094 -0.019 0.000 1.022 26 V CA -1.017 61.333 62.300 0.084 0.000 0.850 26 V CB 1.298 33.048 31.823 -0.122 0.000 0.992 26 V HN 0.372 nan 8.190 nan 0.000 0.426 27 F N 5.621 125.424 119.950 -0.245 0.000 2.572 27 F HA 0.448 4.975 4.527 0.000 0.000 0.370 27 F C 0.033 175.558 175.800 -0.458 0.000 1.103 27 F CA 0.373 57.922 58.000 -0.752 0.000 1.286 27 F CB 0.958 39.628 39.000 -0.550 0.000 1.105 27 F HN 0.335 nan 8.300 nan 0.000 0.583 28 V N 7.284 126.456 119.914 -1.237 0.000 2.577 28 V HA 0.323 4.443 4.120 0.000 0.000 0.303 28 V C -1.198 174.398 176.094 -0.831 0.000 1.042 28 V CA -0.482 61.354 62.300 -0.772 0.000 0.872 28 V CB 1.256 32.822 31.823 -0.427 0.000 0.998 28 V HN 0.905 nan 8.190 nan 0.000 0.423 29 H N 5.471 124.193 119.070 -0.580 0.000 2.502 29 H HA 0.290 4.846 4.556 0.000 0.000 0.338 29 H C 0.795 176.065 175.328 -0.095 0.000 1.155 29 H CA 0.138 56.008 56.048 -0.297 0.000 1.237 29 H CB 1.853 31.496 29.762 -0.199 0.000 1.534 29 H HN 0.793 nan 8.280 nan 0.000 0.523 30 F N 1.540 121.238 119.950 -0.420 0.000 2.202 30 F HA -0.166 4.361 4.527 0.000 0.000 0.301 30 F C 2.114 177.845 175.800 -0.114 0.000 1.082 30 F CA 1.239 59.125 58.000 -0.189 0.000 1.313 30 F CB -1.149 37.732 39.000 -0.198 0.000 1.024 30 F HN 0.457 nan 8.300 nan 0.000 0.495 31 T N -1.879 112.294 114.554 -0.636 0.000 2.977 31 T HA 0.077 4.427 4.350 0.000 0.000 0.271 31 T C 1.846 176.491 174.700 -0.091 0.000 1.105 31 T CA 0.770 62.686 62.100 -0.307 0.000 1.116 31 T CB -0.755 67.953 68.868 -0.267 0.000 0.878 31 T HN 0.454 nan 8.240 nan 0.000 0.509 32 A N 0.850 123.633 122.820 -0.061 0.000 2.132 32 A HA 0.432 4.752 4.320 0.000 0.000 0.213 32 A C 1.045 178.614 177.584 -0.026 0.000 1.154 32 A CA -0.239 51.778 52.037 -0.034 0.000 0.753 32 A CB -0.398 18.581 19.000 -0.035 0.000 0.826 32 A HN 0.627 nan 8.150 nan 0.000 0.469 33 I N 1.674 122.226 120.570 -0.030 0.000 2.533 33 I HA 0.055 4.225 4.170 0.000 0.000 0.284 33 I C -0.006 176.099 176.117 -0.019 0.000 1.109 33 I CA -0.301 60.976 61.300 -0.038 0.000 1.412 33 I CB 0.669 38.630 38.000 -0.064 0.000 1.396 33 I HN 0.283 nan 8.210 nan 0.000 0.543 34 Q N 4.321 124.111 119.800 -0.017 0.000 2.221 34 Q HA 0.687 5.028 4.340 0.000 0.000 0.242 34 Q C 0.389 176.383 176.000 -0.010 0.000 0.940 34 Q CA -0.210 55.588 55.803 -0.008 0.000 0.896 34 Q CB 1.764 30.500 28.738 -0.002 0.000 1.226 34 Q HN 0.931 nan 8.270 nan 0.000 0.463 35 G N 1.093 109.890 108.800 -0.004 0.000 2.498 35 G HA2 -0.060 3.900 3.960 0.000 0.000 0.651 35 G HA3 -0.060 3.900 3.960 0.000 0.000 0.651 35 G C -1.246 173.655 174.900 0.002 0.000 1.284 35 G CA -0.475 44.623 45.100 -0.002 0.000 0.950 35 G HN 0.579 nan 8.290 nan 0.000 0.511 36 E N -0.348 119.855 120.200 0.006 0.000 2.280 36 E HA 0.791 5.141 4.350 0.000 0.000 0.264 36 E C 0.804 177.415 176.600 0.019 0.000 1.064 36 E CA 0.106 56.514 56.400 0.012 0.000 0.900 36 E CB 1.147 30.855 29.700 0.013 0.000 1.123 36 E HN 2.540 nan 8.360 nan 0.000 0.418 37 G N 0.049 108.868 108.800 0.033 0.000 2.603 37 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 37 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 37 G C -1.043 173.911 174.900 0.089 0.000 1.286 37 G CA -0.689 44.451 45.100 0.067 0.000 0.871 37 G HN 0.632 nan 8.290 nan 0.000 0.568 38 F N 1.305 121.238 119.950 -0.029 0.000 2.608 38 F HA 0.446 4.973 4.527 0.000 0.000 0.380 38 F C 1.083 176.854 175.800 -0.047 0.000 1.083 38 F CA 0.013 57.989 58.000 -0.041 0.000 1.266 38 F CB 0.650 39.622 39.000 -0.047 0.000 1.076 38 F HN 0.248 nan 8.300 nan 0.000 0.574 39 K N 5.230 125.309 120.400 -0.534 0.000 2.262 39 K HA 0.240 4.560 4.320 0.000 0.000 0.288 39 K C -0.116 176.331 176.600 -0.256 0.000 1.090 39 K CA -0.068 56.047 56.287 -0.288 0.000 0.918 39 K CB 0.621 33.028 32.500 -0.155 0.000 1.139 39 K HN 0.757 nan 8.250 nan 0.000 0.462 40 T N 2.273 116.742 114.554 -0.142 0.000 2.802 40 T HA 0.669 5.019 4.350 0.000 0.000 0.311 40 T C -1.674 172.732 174.700 -0.490 0.000 1.405 40 T CA -0.682 61.294 62.100 -0.207 0.000 1.016 40 T CB 0.928 69.919 68.868 0.206 0.000 1.352 40 T HN 0.372 nan 8.240 nan 0.000 0.498 41 L N 1.961 122.666 121.223 -0.864 0.000 2.424 41 L HA 0.672 5.012 4.340 0.000 0.000 0.258 41 L C -0.710 175.994 176.870 -0.276 0.000 0.995 41 L CA -1.082 53.399 54.840 -0.599 0.000 0.821 41 L CB 2.345 43.914 42.059 -0.816 0.000 1.383 41 L HN 0.541 nan 8.230 nan 0.000 0.410 42 E N 1.131 121.264 120.200 -0.112 0.000 2.202 42 E HA 0.304 4.654 4.350 0.000 0.000 0.272 42 E C -0.909 175.712 176.600 0.034 0.000 0.951 42 E CA -0.701 55.702 56.400 0.005 0.000 0.813 42 E CB 1.887 31.591 29.700 0.006 0.000 1.151 42 E HN 0.444 nan 8.360 nan 0.000 0.398 43 E N -0.055 120.203 120.200 0.096 0.000 2.502 43 E HA 0.110 4.460 4.350 0.000 0.000 0.261 43 E C 0.799 177.438 176.600 0.064 0.000 0.974 43 E CA 1.148 57.613 56.400 0.108 0.000 0.936 43 E CB 0.223 30.001 29.700 0.130 0.000 0.926 43 E HN 0.811 nan 8.360 nan 0.000 0.459 44 G N 2.701 111.536 108.800 0.058 0.000 2.225 44 G HA2 -0.348 3.612 3.960 0.000 0.000 0.254 44 G HA3 -0.348 3.612 3.960 0.000 0.000 0.254 44 G C 0.338 175.253 174.900 0.024 0.000 0.988 44 G CA 0.422 45.548 45.100 0.042 0.000 0.625 44 G HN 0.523 nan 8.290 nan 0.000 0.527 45 Q N 1.392 121.197 119.800 0.008 0.000 2.286 45 Q HA 0.594 4.934 4.340 0.000 0.000 0.290 45 Q C 0.591 176.591 176.000 0.001 0.000 1.049 45 Q CA 0.873 56.671 55.803 -0.009 0.000 0.923 45 Q CB 0.620 29.331 28.738 -0.044 0.000 1.183 45 Q HN 1.291 nan 8.270 nan 0.000 0.383 46 A N 3.981 126.807 122.820 0.010 0.000 2.401 46 A HA 0.556 4.876 4.320 0.000 0.000 0.259 46 A C -0.593 177.007 177.584 0.028 0.000 1.103 46 A CA 0.045 52.097 52.037 0.026 0.000 0.789 46 A CB 0.181 19.196 19.000 0.026 0.000 1.035 46 A HN 0.951 nan 8.150 nan 0.000 0.491 47 V N 0.191 120.143 119.914 0.064 0.000 3.114 47 V HA 0.906 5.026 4.120 0.000 0.000 0.308 47 V C -0.173 176.022 176.094 0.168 0.000 1.168 47 V CA -0.212 62.142 62.300 0.090 0.000 1.015 47 V CB 1.523 33.389 31.823 0.071 0.000 1.050 47 V HN 1.339 nan 8.190 nan 0.000 0.433 48 S N 2.031 117.818 115.700 0.146 0.000 2.578 48 S HA 1.005 5.476 4.470 0.000 0.000 0.301 48 S C -0.790 173.933 174.600 0.206 0.000 1.091 48 S CA -0.516 57.751 58.200 0.111 0.000 1.032 48 S CB 1.681 64.885 63.200 0.006 0.000 1.064 48 S HN 2.125 nan 8.310 nan 0.000 0.508 49 F N -1.741 118.200 119.950 -0.016 0.000 2.807 49 F HA 0.717 5.244 4.527 0.000 0.000 0.316 49 F C -1.318 174.476 175.800 -0.011 0.000 1.162 49 F CA -1.094 56.895 58.000 -0.018 0.000 0.910 49 F CB 0.612 39.597 39.000 -0.024 0.000 1.314 49 F HN 0.589 nan 8.300 nan 0.000 0.454 50 E N 1.426 121.682 120.200 0.094 0.000 2.235 50 E HA 0.674 5.024 4.350 0.000 0.000 0.265 50 E C -1.162 175.571 176.600 0.223 0.000 0.940 50 E CA -1.060 55.363 56.400 0.039 0.000 0.819 50 E CB 2.990 32.702 29.700 0.019 0.000 1.206 50 E HN 0.541 nan 8.360 nan 0.000 0.409 51 I N 2.034 122.694 120.570 0.151 0.000 2.377 51 I HA 0.313 4.484 4.170 0.000 0.000 0.293 51 I C -0.224 175.946 176.117 0.088 0.000 0.987 51 I CA -0.933 60.468 61.300 0.168 0.000 1.185 51 I CB 1.322 39.426 38.000 0.175 0.000 1.341 51 I HN 0.251 nan 8.210 nan 0.000 0.455 52 V N 2.659 122.619 119.914 0.075 0.000 3.001 52 V HA 0.568 4.688 4.120 0.000 0.000 0.314 52 V C -0.888 175.227 176.094 0.035 0.000 1.099 52 V CA -0.787 61.538 62.300 0.042 0.000 0.989 52 V CB 1.965 33.806 31.823 0.029 0.000 1.040 52 V HN 0.742 nan 8.190 nan 0.000 0.434 53 Q N 1.608 121.419 119.800 0.018 0.000 2.348 53 Q HA 0.661 5.001 4.340 0.000 0.000 0.265 53 Q C 0.092 176.088 176.000 -0.007 0.000 0.998 53 Q CA -0.192 55.616 55.803 0.008 0.000 0.831 53 Q CB 2.051 30.794 28.738 0.008 0.000 1.251 53 Q HN 1.121 nan 8.270 nan 0.000 0.456 54 G N 1.367 110.155 108.800 -0.019 0.000 2.753 54 G HA2 0.081 4.042 3.960 0.000 0.000 0.285 54 G HA3 0.081 4.042 3.960 0.000 0.000 0.285 54 G C 0.752 175.624 174.900 -0.046 0.000 1.344 54 G CA -0.554 44.524 45.100 -0.037 0.000 1.050 54 G HN 0.721 nan 8.290 nan 0.000 0.532 55 N N -0.509 118.157 118.700 -0.057 0.000 2.289 55 N HA -0.113 4.627 4.740 0.000 0.000 0.184 55 N C 1.306 176.773 175.510 -0.072 0.000 1.016 55 N CA 0.672 53.688 53.050 -0.057 0.000 0.872 55 N CB 0.013 38.465 38.487 -0.058 0.000 0.973 55 N HN 0.305 nan 8.380 nan 0.000 0.433 56 R N 0.450 120.891 120.500 -0.099 0.000 2.317 56 R HA 0.241 4.581 4.340 0.000 0.000 0.208 56 R C 0.878 177.110 176.300 -0.114 0.000 0.914 56 R CA 0.609 56.630 56.100 -0.131 0.000 1.060 56 R CB 0.056 30.230 30.300 -0.210 0.000 1.015 56 R HN 0.468 nan 8.270 nan 0.000 0.498 57 G N 1.572 110.328 108.800 -0.074 0.000 2.409 57 G HA2 -0.166 3.794 3.960 0.000 0.000 0.421 57 G HA3 -0.166 3.794 3.960 0.000 0.000 0.421 57 G C -2.943 171.945 174.900 -0.019 0.000 1.259 57 G CA -1.123 43.952 45.100 -0.042 0.000 1.011 57 G HN -0.070 nan 8.290 nan 0.000 0.497 58 P HA 0.363 nan 4.420 nan 0.000 0.271 58 P C -0.415 176.928 177.300 0.073 0.000 1.216 58 P CA 0.316 63.444 63.100 0.048 0.000 0.776 58 P CB 1.155 32.897 31.700 0.071 0.000 0.881 59 Q N 1.027 120.879 119.800 0.086 0.000 2.590 59 Q HA 0.749 5.089 4.340 0.000 0.000 0.295 59 Q C -1.544 174.502 176.000 0.076 0.000 0.973 59 Q CA -1.333 54.541 55.803 0.119 0.000 0.768 59 Q CB 1.275 30.121 28.738 0.179 0.000 1.479 59 Q HN 0.358 nan 8.270 nan 0.000 0.419 60 A N 0.500 123.324 122.820 0.007 0.000 2.322 60 A HA 0.817 5.137 4.320 0.000 0.000 0.269 60 A C -0.529 177.080 177.584 0.042 0.000 1.094 60 A CA 0.254 52.303 52.037 0.021 0.000 0.807 60 A CB 0.665 19.568 19.000 -0.162 0.000 1.047 60 A HN 0.903 nan 8.150 nan 0.000 0.487 61 A N 0.976 123.855 122.820 0.097 0.000 2.515 61 A HA 0.686 5.006 4.320 0.000 0.000 0.296 61 A C 0.282 177.914 177.584 0.080 0.000 1.094 61 A CA -0.120 51.953 52.037 0.061 0.000 0.718 61 A CB 0.503 19.531 19.000 0.046 0.000 1.307 61 A HN 1.602 nan 8.150 nan 0.000 0.408 62 N N -0.096 118.630 118.700 0.043 0.000 2.727 62 N HA -0.134 4.606 4.740 0.000 0.000 0.251 62 N C -0.752 174.796 175.510 0.064 0.000 1.040 62 N CA 0.234 53.307 53.050 0.040 0.000 0.712 62 N CB -0.674 37.831 38.487 0.030 0.000 0.912 62 N HN 0.497 nan 8.380 nan 0.000 0.545 63 V N 2.098 122.042 119.914 0.051 0.000 2.405 63 V HA 0.231 4.352 4.120 0.000 0.000 0.264 63 V C 0.635 176.742 176.094 0.022 0.000 1.048 63 V CA -0.170 62.164 62.300 0.056 0.000 0.966 63 V CB 1.353 33.170 31.823 -0.010 0.000 1.015 63 V HN 0.103 nan 8.190 nan 0.000 0.477 64 V N 6.138 126.076 119.914 0.040 0.000 2.417 64 V HA 0.347 4.467 4.120 0.000 0.000 0.291 64 V C 0.288 176.389 176.094 0.012 0.000 1.024 64 V CA -1.129 61.181 62.300 0.016 0.000 0.861 64 V CB 1.750 33.583 31.823 0.016 0.000 0.985 64 V HN 0.788 nan 8.190 nan 0.000 0.436 65 K N 4.316 124.711 120.400 -0.009 0.000 2.379 65 K HA 0.314 4.634 4.320 0.000 0.000 0.284 65 K C -0.121 176.478 176.600 -0.001 0.000 1.044 65 K CA -0.226 56.053 56.287 -0.013 0.000 0.974 65 K CB 0.809 33.291 32.500 -0.028 0.000 0.962 65 K HN 0.604 nan 8.250 nan 0.000 0.474 66 E N 0.000 120.203 120.200 0.006 0.000 2.725 66 E HA 0.000 4.350 4.350 0.000 0.000 0.291 66 E CA 0.000 56.405 56.400 0.008 0.000 0.976 66 E CB 0.000 29.710 29.700 0.017 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440