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_B 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 0.000 176.206 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 Q N 1.679 121.298 119.800 -0.301 0.000 2.299 2 Q HA 0.462 4.802 4.340 -0.000 0.000 0.246 2 Q C -1.039 174.793 176.000 -0.280 0.000 0.935 2 Q CA 0.192 55.759 55.803 -0.394 0.000 0.887 2 Q CB 1.015 29.268 28.738 -0.807 0.000 1.223 2 Q HN 0.366 nan 8.270 nan 0.000 0.439 3 R N 1.928 122.378 120.500 -0.084 0.000 2.604 3 R HA 0.824 5.164 4.340 -0.000 0.000 0.287 3 R C -0.400 176.049 176.300 0.249 0.000 0.970 3 R CA -0.254 55.903 56.100 0.096 0.000 0.946 3 R CB 1.763 32.097 30.300 0.056 0.000 1.127 3 R HN 0.919 nan 8.270 nan 0.000 0.473 4 G N 0.630 109.624 108.800 0.324 0.000 2.606 4 G HA2 0.388 4.348 3.960 -0.000 0.000 0.300 4 G HA3 0.388 4.348 3.960 -0.000 0.000 0.300 4 G C -1.675 173.295 174.900 0.116 0.000 1.360 4 G CA -0.539 44.714 45.100 0.255 0.000 0.783 4 G HN 0.328 nan 8.290 nan 0.000 0.484 5 K N 0.050 120.488 120.400 0.063 0.000 2.443 5 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 5 K C -0.655 175.944 176.600 -0.002 0.000 0.933 5 K CA -0.633 55.670 56.287 0.028 0.000 0.792 5 K CB 2.391 34.918 32.500 0.045 0.000 1.185 5 K HN 0.315 nan 8.250 nan 0.000 0.425 6 V N 5.580 125.476 119.914 -0.030 0.000 2.493 6 V HA -0.049 4.070 4.120 -0.000 0.000 0.292 6 V C 1.521 177.637 176.094 0.037 0.000 1.016 6 V CA 0.449 62.724 62.300 -0.040 0.000 1.097 6 V CB 0.860 32.644 31.823 -0.065 0.000 0.947 6 V HN 0.886 nan 8.190 nan 0.000 0.479 7 K N 5.724 126.162 120.400 0.064 0.000 2.031 7 K HA 0.002 4.321 4.320 -0.000 0.000 0.205 7 K C 0.408 177.194 176.600 0.310 0.000 1.049 7 K CA 1.032 57.426 56.287 0.178 0.000 0.939 7 K CB 0.324 32.964 32.500 0.233 0.000 0.717 7 K HN 0.826 nan 8.250 nan 0.000 0.438 8 W N -1.720 119.661 121.300 0.136 0.000 3.146 8 W HA 0.472 5.132 4.660 -0.000 0.000 0.319 8 W C -2.234 174.406 176.519 0.202 0.000 1.258 8 W CA -1.223 56.202 57.345 0.133 0.000 1.189 8 W CB 0.297 29.819 29.460 0.104 0.000 1.412 8 W HN -0.115 nan 8.180 nan 0.000 0.567 9 F N 3.317 123.363 119.950 0.160 0.000 2.605 9 F HA 0.303 4.830 4.527 -0.000 0.000 0.320 9 F C -1.223 174.652 175.800 0.124 0.000 1.159 9 F CA -0.582 57.370 58.000 -0.082 0.000 0.999 9 F CB 1.518 40.424 39.000 -0.157 0.000 1.258 9 F HN 0.386 nan 8.300 nan 0.000 0.464 10 N N 4.403 122.907 118.700 -0.327 0.000 2.485 10 N HA 0.126 4.866 4.740 -0.000 0.000 0.243 10 N C 0.073 175.348 175.510 -0.391 0.000 0.987 10 N CA -0.261 52.674 53.050 -0.191 0.000 0.940 10 N CB 0.774 39.197 38.487 -0.107 0.000 1.122 10 N HN 0.797 nan 8.380 nan 0.000 0.509 11 N N 2.828 121.486 118.700 -0.070 0.000 2.515 11 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 11 N C 0.980 176.425 175.510 -0.108 0.000 1.109 11 N CA 0.575 53.634 53.050 0.015 0.000 0.903 11 N CB 0.116 38.671 38.487 0.113 0.000 0.969 11 N HN 0.687 nan 8.380 nan 0.000 0.450 12 E N 0.754 120.869 120.200 -0.142 0.000 2.086 12 E HA 0.020 4.370 4.350 -0.000 0.000 0.190 12 E C 1.259 177.756 176.600 -0.172 0.000 0.975 12 E CA 0.569 56.886 56.400 -0.139 0.000 0.813 12 E CB 0.147 29.786 29.700 -0.101 0.000 0.768 12 E HN 0.297 nan 8.360 nan 0.000 0.457 13 K N -0.694 119.554 120.400 -0.254 0.000 2.228 13 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 13 K C 0.999 177.445 176.600 -0.257 0.000 1.051 13 K CA 0.657 56.769 56.287 -0.291 0.000 0.960 13 K CB 0.297 32.433 32.500 -0.607 0.000 0.743 13 K HN 0.288 nan 8.250 nan 0.000 0.458 14 G N 1.334 109.896 108.800 -0.397 0.000 2.149 14 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 14 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 14 G C -0.377 174.346 174.900 -0.296 0.000 1.018 14 G CA 0.655 45.608 45.100 -0.245 0.000 0.728 14 G HN 0.400 nan 8.290 nan 0.000 0.508 15 Y N -3.247 116.544 120.300 -0.849 0.000 2.689 15 Y HA 0.820 5.370 4.550 -0.000 0.000 0.333 15 Y C 0.407 175.526 175.900 -1.303 0.000 1.208 15 Y CA -0.938 56.626 58.100 -0.893 0.000 1.055 15 Y CB 0.730 38.938 38.460 -0.420 0.000 1.304 15 Y HN 1.134 nan 8.280 nan 0.000 0.455 16 G N 0.080 108.300 108.800 -0.967 0.000 2.500 16 G HA2 0.557 4.517 3.960 -0.000 0.000 0.299 16 G HA3 0.557 4.517 3.960 -0.000 0.000 0.299 16 G C -2.499 171.679 174.900 -1.203 0.000 1.242 16 G CA -1.006 43.216 45.100 -1.463 0.000 0.859 16 G HN 0.548 nan 8.290 nan 0.000 0.481 17 F N -0.300 119.054 119.950 -0.995 0.000 2.576 17 F HA 0.696 5.223 4.527 -0.000 0.000 0.313 17 F C 0.063 175.670 175.800 -0.321 0.000 1.078 17 F CA -0.651 57.075 58.000 -0.457 0.000 0.921 17 F CB 2.404 41.292 39.000 -0.187 0.000 1.232 17 F HN 0.227 nan 8.300 nan 0.000 0.459 18 I N 2.198 122.722 120.570 -0.076 0.000 2.354 18 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 18 I C -0.548 175.589 176.117 0.034 0.000 0.989 18 I CA -0.690 60.533 61.300 -0.127 0.000 1.188 18 I CB 1.476 39.208 38.000 -0.447 0.000 1.342 18 I HN 0.590 nan 8.210 nan 0.000 0.457 19 E N 6.320 126.556 120.200 0.060 0.000 2.283 19 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 19 E C -0.810 175.866 176.600 0.127 0.000 1.027 19 E CA -0.823 55.639 56.400 0.103 0.000 0.843 19 E CB 1.759 31.515 29.700 0.093 0.000 1.062 19 E HN 0.390 nan 8.360 nan 0.000 0.401 20 V N -0.869 119.132 119.914 0.144 0.000 2.876 20 V HA 0.405 4.524 4.120 -0.000 0.000 0.312 20 V C -0.340 175.818 176.094 0.105 0.000 1.085 20 V CA -1.207 61.188 62.300 0.158 0.000 0.945 20 V CB 1.774 33.726 31.823 0.215 0.000 1.017 20 V HN 0.741 nan 8.190 nan 0.000 0.428 21 E N 1.957 122.208 120.200 0.086 0.000 2.324 21 E HA 0.451 4.801 4.350 -0.000 0.000 0.271 21 E C 1.170 177.802 176.600 0.053 0.000 1.028 21 E CA 0.913 57.350 56.400 0.061 0.000 0.890 21 E CB 0.896 30.626 29.700 0.050 0.000 1.004 21 E HN 1.590 nan 8.360 nan 0.000 0.431 22 G N 2.658 111.486 108.800 0.047 0.000 2.143 22 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 22 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 22 G C 0.266 175.193 174.900 0.046 0.000 0.991 22 G CA -0.007 45.117 45.100 0.040 0.000 0.689 22 G HN 0.865 nan 8.290 nan 0.000 0.522 23 G N -1.500 107.337 108.800 0.061 0.000 2.649 23 G HA2 0.707 4.667 3.960 -0.000 0.000 0.290 23 G HA3 0.707 4.667 3.960 -0.000 0.000 0.290 23 G C -0.249 174.701 174.900 0.083 0.000 1.426 23 G CA 0.416 45.558 45.100 0.069 0.000 0.794 23 G HN 0.866 nan 8.290 nan 0.000 0.483 24 S N 0.426 116.180 115.700 0.090 0.000 2.579 24 S HA 0.275 4.745 4.470 -0.000 0.000 0.275 24 S C -0.080 174.606 174.600 0.143 0.000 1.345 24 S CA -0.405 57.855 58.200 0.100 0.000 1.031 24 S CB 0.638 63.898 63.200 0.100 0.000 0.892 24 S HN 0.504 nan 8.310 nan 0.000 0.529 25 D N 1.225 121.711 120.400 0.144 0.000 2.449 25 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 25 D C -0.360 176.154 176.300 0.356 0.000 1.149 25 D CA 0.237 54.371 54.000 0.223 0.000 0.878 25 D CB 0.370 41.270 40.800 0.167 0.000 1.198 25 D HN 0.112 nan 8.370 nan 0.000 0.446 26 V N 3.091 123.209 119.914 0.340 0.000 2.384 26 V HA 0.171 4.290 4.120 -0.000 0.000 0.287 26 V C 0.049 176.204 176.094 0.103 0.000 1.020 26 V CA -0.996 61.463 62.300 0.265 0.000 0.850 26 V CB 1.100 33.051 31.823 0.213 0.000 0.987 26 V HN 0.372 nan 8.190 nan 0.000 0.436 27 F N 5.569 125.404 119.950 -0.191 0.000 2.572 27 F HA 0.398 4.925 4.527 -0.000 0.000 0.370 27 F C 0.085 175.647 175.800 -0.397 0.000 1.103 27 F CA 0.503 58.072 58.000 -0.718 0.000 1.286 27 F CB 0.869 39.556 39.000 -0.521 0.000 1.105 27 F HN 0.338 nan 8.300 nan 0.000 0.583 28 V N 7.250 126.507 119.914 -1.095 0.000 2.577 28 V HA 0.315 4.435 4.120 -0.000 0.000 0.303 28 V C -1.186 174.497 176.094 -0.684 0.000 1.042 28 V CA -0.502 61.416 62.300 -0.636 0.000 0.872 28 V CB 1.288 32.872 31.823 -0.398 0.000 0.998 28 V HN 0.891 nan 8.190 nan 0.000 0.423 29 H N 5.484 124.312 119.070 -0.403 0.000 2.502 29 H HA 0.279 4.835 4.556 -0.000 0.000 0.338 29 H C 0.854 176.200 175.328 0.030 0.000 1.155 29 H CA 0.189 56.153 56.048 -0.140 0.000 1.237 29 H CB 1.803 31.552 29.762 -0.021 0.000 1.534 29 H HN 0.815 nan 8.280 nan 0.000 0.523 30 F N 1.776 121.525 119.950 -0.336 0.000 2.202 30 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 30 F C 2.112 177.879 175.800 -0.054 0.000 1.082 30 F CA 1.337 59.278 58.000 -0.098 0.000 1.313 30 F CB -1.044 37.922 39.000 -0.057 0.000 1.024 30 F HN 0.462 nan 8.300 nan 0.000 0.495 31 T N -1.817 112.295 114.554 -0.736 0.000 2.977 31 T HA 0.080 4.430 4.350 -0.000 0.000 0.271 31 T C 1.868 176.500 174.700 -0.114 0.000 1.105 31 T CA 0.756 62.616 62.100 -0.400 0.000 1.116 31 T CB -0.765 67.919 68.868 -0.307 0.000 0.878 31 T HN 0.453 nan 8.240 nan 0.000 0.509 32 A N 0.861 123.645 122.820 -0.061 0.000 2.123 32 A HA 0.418 4.738 4.320 -0.000 0.000 0.214 32 A C 1.055 178.620 177.584 -0.032 0.000 1.152 32 A CA -0.204 51.817 52.037 -0.027 0.000 0.728 32 A CB -0.461 18.532 19.000 -0.011 0.000 0.814 32 A HN 0.627 nan 8.150 nan 0.000 0.464 33 I N 1.586 122.130 120.570 -0.043 0.000 2.556 33 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 33 I C -0.038 176.063 176.117 -0.027 0.000 1.114 33 I CA -0.253 61.014 61.300 -0.056 0.000 1.418 33 I CB 0.686 38.636 38.000 -0.084 0.000 1.394 33 I HN 0.290 nan 8.210 nan 0.000 0.552 34 Q N 4.429 124.211 119.800 -0.030 0.000 2.227 34 Q HA 0.686 5.026 4.340 -0.000 0.000 0.245 34 Q C 0.140 176.123 176.000 -0.027 0.000 0.926 34 Q CA -0.417 55.374 55.803 -0.020 0.000 0.895 34 Q CB 1.897 30.627 28.738 -0.013 0.000 1.230 34 Q HN 0.925 nan 8.270 nan 0.000 0.450 35 G N 1.327 110.112 108.800 -0.025 0.000 2.592 35 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.685 35 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.685 35 G C -0.076 174.796 174.900 -0.048 0.000 1.278 35 G CA -0.727 44.352 45.100 -0.036 0.000 0.822 35 G HN 0.432 nan 8.290 nan 0.000 0.652 36 E N 0.073 120.235 120.200 -0.063 0.000 2.418 36 E HA 0.069 4.419 4.350 -0.000 0.000 0.197 36 E C 1.979 178.486 176.600 -0.155 0.000 1.026 36 E CA 0.903 57.248 56.400 -0.092 0.000 0.862 36 E CB -0.246 29.400 29.700 -0.090 0.000 0.799 36 E HN 0.962 nan 8.360 nan 0.000 0.518 37 G N 0.553 109.271 108.800 -0.136 0.000 2.732 37 G HA2 0.040 4.000 3.960 -0.000 0.000 0.244 37 G HA3 0.040 4.000 3.960 -0.000 0.000 0.244 37 G C -0.258 174.531 174.900 -0.185 0.000 1.226 37 G CA -0.598 44.387 45.100 -0.191 0.000 0.860 37 G HN -0.037 nan 8.290 nan 0.000 0.583 38 F N -0.687 119.251 119.950 -0.020 0.000 2.623 38 F HA 0.032 4.559 4.527 -0.000 0.000 0.381 38 F C 1.488 177.269 175.800 -0.030 0.000 1.081 38 F CA 0.809 58.795 58.000 -0.024 0.000 1.293 38 F CB 0.481 39.462 39.000 -0.032 0.000 1.006 38 F HN 0.217 nan 8.300 nan 0.000 0.578 39 K N 2.066 122.562 120.400 0.161 0.000 2.222 39 K HA 0.258 4.578 4.320 -0.000 0.000 0.243 39 K C 0.032 176.659 176.600 0.044 0.000 1.160 39 K CA -0.189 56.159 56.287 0.101 0.000 1.090 39 K CB 0.572 33.201 32.500 0.216 0.000 1.694 39 K HN 0.613 nan 8.250 nan 0.000 0.361 40 T N 1.189 115.698 114.554 -0.075 0.000 2.883 40 T HA 0.670 5.020 4.350 -0.000 0.000 0.296 40 T C -1.451 172.968 174.700 -0.468 0.000 1.117 40 T CA -0.688 61.274 62.100 -0.231 0.000 1.006 40 T CB 0.896 69.752 68.868 -0.021 0.000 1.191 40 T HN 0.250 nan 8.240 nan 0.000 0.508 41 L N 1.852 122.602 121.223 -0.788 0.000 2.376 41 L HA 0.698 5.038 4.340 -0.000 0.000 0.258 41 L C -0.487 176.252 176.870 -0.218 0.000 1.013 41 L CA -1.021 53.479 54.840 -0.567 0.000 0.822 41 L CB 2.357 43.947 42.059 -0.781 0.000 1.388 41 L HN 0.579 nan 8.230 nan 0.000 0.413 42 E N 0.747 120.888 120.200 -0.098 0.000 2.312 42 E HA 0.216 4.566 4.350 -0.000 0.000 0.267 42 E C -1.215 175.406 176.600 0.035 0.000 0.894 42 E CA -0.797 55.611 56.400 0.014 0.000 0.773 42 E CB 2.699 32.404 29.700 0.008 0.000 1.241 42 E HN 0.506 nan 8.360 nan 0.000 0.432 43 E N 0.107 120.362 120.200 0.090 0.000 2.529 43 E HA 0.007 4.357 4.350 -0.000 0.000 0.259 43 E C 0.686 177.320 176.600 0.056 0.000 0.966 43 E CA 1.272 57.732 56.400 0.099 0.000 0.937 43 E CB 0.080 29.855 29.700 0.126 0.000 0.923 43 E HN 0.772 nan 8.360 nan 0.000 0.468 44 G N 3.318 112.147 108.800 0.049 0.000 2.217 44 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.246 44 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.246 44 G C 0.245 175.154 174.900 0.014 0.000 0.990 44 G CA 0.400 45.520 45.100 0.033 0.000 0.627 44 G HN 0.633 nan 8.290 nan 0.000 0.522 45 Q N 1.935 121.733 119.800 -0.003 0.000 2.255 45 Q HA 0.408 4.748 4.340 -0.000 0.000 0.280 45 Q C 0.278 176.267 176.000 -0.018 0.000 1.068 45 Q CA 0.243 56.033 55.803 -0.022 0.000 0.911 45 Q CB 0.391 29.094 28.738 -0.058 0.000 1.157 45 Q HN 0.404 nan 8.270 nan 0.000 0.380 46 E N 2.980 123.178 120.200 -0.004 0.000 2.316 46 E HA 0.258 4.608 4.350 -0.000 0.000 0.275 46 E C -0.576 176.030 176.600 0.010 0.000 1.029 46 E CA -0.102 56.305 56.400 0.013 0.000 0.871 46 E CB 0.821 30.533 29.700 0.020 0.000 1.022 46 E HN 0.502 nan 8.360 nan 0.000 0.418 47 V N -0.638 119.298 119.914 0.037 0.000 3.040 47 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 47 V C -0.158 176.031 176.094 0.159 0.000 1.115 47 V CA -1.075 61.260 62.300 0.058 0.000 0.998 47 V CB 1.993 33.811 31.823 -0.009 0.000 1.042 47 V HN 0.609 nan 8.190 nan 0.000 0.433 48 S N 2.412 118.202 115.700 0.151 0.000 2.549 48 S HA 0.986 5.456 4.470 -0.000 0.000 0.297 48 S C -0.724 174.052 174.600 0.294 0.000 1.115 48 S CA -0.452 57.854 58.200 0.177 0.000 1.059 48 S CB 1.473 64.712 63.200 0.065 0.000 1.046 48 S HN 2.062 nan 8.310 nan 0.000 0.506 49 F N -1.484 118.458 119.950 -0.014 0.000 2.858 49 F HA 0.793 5.320 4.527 -0.000 0.000 0.319 49 F C -1.621 174.175 175.800 -0.007 0.000 1.166 49 F CA -1.224 56.767 58.000 -0.015 0.000 0.899 49 F CB 0.557 39.545 39.000 -0.020 0.000 1.332 49 F HN 0.514 nan 8.300 nan 0.000 0.461 50 E N 1.309 121.527 120.200 0.031 0.000 2.199 50 E HA 0.624 4.974 4.350 -0.000 0.000 0.269 50 E C -1.133 175.506 176.600 0.065 0.000 0.899 50 E CA -0.652 55.704 56.400 -0.074 0.000 0.772 50 E CB 2.623 32.318 29.700 -0.008 0.000 1.155 50 E HN 0.579 nan 8.360 nan 0.000 0.408 51 I N 3.338 123.893 120.570 -0.024 0.000 2.342 51 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 51 I C -0.238 175.914 176.117 0.059 0.000 1.010 51 I CA -0.794 60.563 61.300 0.094 0.000 1.308 51 I CB 0.669 38.712 38.000 0.070 0.000 1.400 51 I HN 0.265 nan 8.210 nan 0.000 0.488 52 V N 3.294 123.254 119.914 0.077 0.000 3.001 52 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 52 V C -0.811 175.309 176.094 0.043 0.000 1.099 52 V CA -0.866 61.461 62.300 0.045 0.000 0.989 52 V CB 2.024 33.870 31.823 0.038 0.000 1.040 52 V HN 0.562 nan 8.190 nan 0.000 0.434 53 Q N 1.884 121.699 119.800 0.024 0.000 2.314 53 Q HA 0.686 5.026 4.340 -0.000 0.000 0.259 53 Q C 0.190 176.191 176.000 0.002 0.000 0.951 53 Q CA 0.266 56.078 55.803 0.016 0.000 0.909 53 Q CB 1.508 30.253 28.738 0.010 0.000 1.236 53 Q HN 1.180 nan 8.270 nan 0.000 0.444 54 G N 1.538 110.333 108.800 -0.008 0.000 2.887 54 G HA2 0.198 4.158 3.960 -0.000 0.000 0.277 54 G HA3 0.198 4.158 3.960 -0.000 0.000 0.277 54 G C 0.687 175.562 174.900 -0.040 0.000 1.346 54 G CA -0.638 44.446 45.100 -0.027 0.000 1.058 54 G HN 0.620 nan 8.290 nan 0.000 0.535 55 N N -0.777 117.891 118.700 -0.053 0.000 2.573 55 N HA -0.079 4.661 4.740 -0.000 0.000 0.187 55 N C 1.124 176.592 175.510 -0.070 0.000 1.107 55 N CA 0.433 53.450 53.050 -0.055 0.000 0.918 55 N CB 0.163 38.617 38.487 -0.055 0.000 0.966 55 N HN 0.471 nan 8.380 nan 0.000 0.448 56 R N -0.143 120.299 120.500 -0.095 0.000 2.509 56 R HA 0.301 4.640 4.340 -0.000 0.000 0.300 56 R C 0.594 176.840 176.300 -0.090 0.000 0.985 56 R CA 0.303 56.331 56.100 -0.119 0.000 1.092 56 R CB 0.679 30.853 30.300 -0.209 0.000 1.237 56 R HN 0.309 nan 8.270 nan 0.000 0.546 57 G N 1.945 110.714 108.800 -0.052 0.000 2.500 57 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.209 57 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.209 57 G C -2.816 172.087 174.900 0.004 0.000 1.283 57 G CA -1.232 43.858 45.100 -0.016 0.000 0.960 57 G HN -0.043 nan 8.290 nan 0.000 0.528 58 P HA 0.352 nan 4.420 nan 0.000 0.268 58 P C -0.212 177.149 177.300 0.102 0.000 1.205 58 P CA 0.460 63.606 63.100 0.076 0.000 0.771 58 P CB 0.911 32.672 31.700 0.103 0.000 0.858 59 Q N 0.838 120.712 119.800 0.122 0.000 2.630 59 Q HA 0.753 5.093 4.340 -0.000 0.000 0.295 59 Q C -1.670 174.425 176.000 0.159 0.000 0.944 59 Q CA -1.376 54.524 55.803 0.162 0.000 0.766 59 Q CB 1.295 30.137 28.738 0.174 0.000 1.471 59 Q HN 0.338 nan 8.270 nan 0.000 0.416 60 A N 0.512 123.404 122.820 0.121 0.000 2.327 60 A HA 0.817 5.137 4.320 -0.000 0.000 0.283 60 A C -0.554 177.101 177.584 0.118 0.000 1.127 60 A CA 0.227 52.354 52.037 0.149 0.000 0.810 60 A CB 0.732 19.675 19.000 -0.095 0.000 1.066 60 A HN 0.866 nan 8.150 nan 0.000 0.492 61 A N 1.532 124.450 122.820 0.163 0.000 2.423 61 A HA 0.700 5.019 4.320 -0.000 0.000 0.304 61 A C 0.363 178.013 177.584 0.111 0.000 1.104 61 A CA -0.207 51.888 52.037 0.097 0.000 0.757 61 A CB 0.466 19.507 19.000 0.068 0.000 1.313 61 A HN 1.496 nan 8.150 nan 0.000 0.423 62 N N -0.254 118.482 118.700 0.061 0.000 2.738 62 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 62 N C -0.748 174.807 175.510 0.075 0.000 1.047 62 N CA 0.222 53.303 53.050 0.053 0.000 0.707 62 N CB -0.676 37.837 38.487 0.044 0.000 0.937 62 N HN 0.476 nan 8.380 nan 0.000 0.545 63 V N 2.043 121.987 119.914 0.049 0.000 2.405 63 V HA 0.252 4.372 4.120 -0.000 0.000 0.264 63 V C 0.594 176.687 176.094 -0.002 0.000 1.048 63 V CA -0.191 62.127 62.300 0.031 0.000 0.966 63 V CB 1.391 33.173 31.823 -0.068 0.000 1.015 63 V HN 0.079 nan 8.190 nan 0.000 0.477 64 V N 6.098 126.026 119.914 0.023 0.000 2.417 64 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 64 V C 0.245 176.336 176.094 -0.005 0.000 1.024 64 V CA -1.110 61.192 62.300 0.004 0.000 0.861 64 V CB 1.777 33.609 31.823 0.015 0.000 0.985 64 V HN 0.792 nan 8.190 nan 0.000 0.436 65 K N 5.425 125.808 120.400 -0.028 0.000 2.383 65 K HA 0.462 4.782 4.320 -0.000 0.000 0.286 65 K C -0.548 176.044 176.600 -0.013 0.000 1.051 65 K CA -0.065 56.203 56.287 -0.032 0.000 0.974 65 K CB 0.646 33.118 32.500 -0.048 0.000 0.968 65 K HN 0.483 nan 8.250 nan 0.000 0.475 66 L N 0.000 121.221 121.223 -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 54.842 54.840 0.002 0.000 0.813 66 L CB 0.000 42.067 42.059 0.013 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502