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 1rh7_1_B DATA FIRST_RESID 2 DATA SEQUENCE CSFESLVDQR IKEALSRQEP KTIScTSVTS SGRLAScPAG MVVTGcAcGY DATA SEQUENCE GcGSWDIRNG NTcHcQcSVM DWASARccRM A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.990 174.990 0.000 0.000 1.270 2 C CA 0.000 59.018 59.018 0.000 0.000 1.963 2 C CB 0.000 27.740 27.740 0.000 0.000 2.134 3 S N -0.372 115.329 115.700 0.000 0.000 2.798 3 S HA 0.455 4.925 4.470 0.001 0.000 0.291 3 S C 0.381 174.982 174.600 0.001 0.000 0.894 3 S CA 0.058 58.258 58.200 0.001 0.000 0.838 3 S CB -0.383 62.817 63.200 0.001 0.000 1.047 3 S HN 1.060 nan 8.310 nan 0.000 0.482 4 F N 1.030 120.980 119.950 0.001 0.000 2.039 4 F HA 0.205 4.733 4.527 0.001 0.000 0.294 4 F C 2.449 178.249 175.800 0.001 0.000 1.130 4 F CA 2.285 60.285 58.000 0.001 0.000 1.189 4 F CB -1.626 37.374 39.000 0.001 0.000 0.983 4 F HN 0.964 nan 8.300 nan 0.000 0.471 5 E N -0.359 119.841 120.200 0.001 0.000 2.463 5 E HA -0.056 4.295 4.350 0.001 0.000 0.201 5 E C 2.047 178.647 176.600 0.001 0.000 1.045 5 E CA 1.421 57.822 56.400 0.001 0.000 0.872 5 E CB -1.191 28.509 29.700 0.001 0.000 0.797 5 E HN 0.624 nan 8.360 nan 0.000 0.538 6 S N -1.155 114.545 115.700 0.001 0.000 2.371 6 S HA 0.135 4.606 4.470 0.001 0.000 0.219 6 S C 2.593 177.193 174.600 0.001 0.000 1.040 6 S CA 1.059 59.260 58.200 0.001 0.000 0.958 6 S CB -0.387 62.813 63.200 0.001 0.000 0.860 6 S HN 0.937 nan 8.310 nan 0.000 0.487 7 L N 1.563 122.787 121.223 0.001 0.000 2.051 7 L HA -0.105 4.236 4.340 0.001 0.000 0.214 7 L C 2.604 179.475 176.870 0.001 0.000 1.076 7 L CA 2.491 57.332 54.840 0.001 0.000 0.758 7 L CB -2.153 39.906 42.059 0.001 0.000 0.890 7 L HN 0.400 nan 8.230 nan 0.000 0.433 8 V N -0.265 119.649 119.914 0.001 0.000 2.407 8 V HA -0.271 3.849 4.120 0.001 0.000 0.248 8 V C 2.433 178.527 176.094 0.001 0.000 1.055 8 V CA 1.922 64.222 62.300 0.001 0.000 1.049 8 V CB -0.971 30.852 31.823 0.001 0.000 0.662 8 V HN 0.723 nan 8.190 nan 0.000 0.455 9 D N -0.309 120.091 120.400 0.001 0.000 2.091 9 D HA -0.128 4.512 4.640 0.001 0.000 0.199 9 D C 2.318 178.618 176.300 0.001 0.000 0.980 9 D CA 1.326 55.326 54.000 0.001 0.000 0.831 9 D CB -0.464 40.336 40.800 0.001 0.000 0.987 9 D HN 0.321 nan 8.370 nan 0.000 0.460 10 Q N -0.023 119.778 119.800 0.001 0.000 2.226 10 Q HA -0.119 4.222 4.340 0.001 0.000 0.204 10 Q C 2.161 178.162 176.000 0.001 0.000 0.975 10 Q CA 1.197 57.000 55.803 0.001 0.000 0.866 10 Q CB -0.211 28.528 28.738 0.001 0.000 0.915 10 Q HN 0.113 nan 8.270 nan 0.000 0.440 11 R N 0.117 120.618 120.500 0.001 0.000 2.127 11 R HA -0.004 4.337 4.340 0.001 0.000 0.238 11 R C 1.877 178.177 176.300 0.001 0.000 1.134 11 R CA 1.755 57.856 56.100 0.001 0.000 0.975 11 R CB -0.508 29.792 30.300 0.001 0.000 0.865 11 R HN 0.556 nan 8.270 nan 0.000 0.447 12 I N -0.740 119.831 120.570 0.001 0.000 2.296 12 I HA -0.203 3.968 4.170 0.001 0.000 0.242 12 I C 2.162 178.280 176.117 0.001 0.000 1.087 12 I CA 0.987 62.288 61.300 0.001 0.000 1.393 12 I CB -0.290 37.711 38.000 0.001 0.000 1.093 12 I HN 0.047 nan 8.210 nan 0.000 0.421 13 K N 1.596 121.996 120.400 0.001 0.000 2.442 13 K HA -0.218 4.102 4.320 0.001 0.000 0.200 13 K C 1.828 178.428 176.600 0.001 0.000 1.045 13 K CA 1.780 58.067 56.287 0.001 0.000 0.937 13 K CB -1.116 31.385 32.500 0.001 0.000 0.757 13 K HN 0.599 nan 8.250 nan 0.000 0.474 14 E N 0.116 120.316 120.200 0.001 0.000 1.998 14 E HA 0.119 4.469 4.350 0.001 0.000 0.195 14 E C 2.385 178.985 176.600 0.001 0.000 0.994 14 E CA 1.363 57.764 56.400 0.001 0.000 0.835 14 E CB -1.454 28.246 29.700 0.001 0.000 0.786 14 E HN 0.735 nan 8.360 nan 0.000 0.467 15 A N 0.237 123.058 122.820 0.001 0.000 1.892 15 A HA -0.086 4.234 4.320 0.001 0.000 0.218 15 A C 2.430 180.015 177.584 0.001 0.000 1.188 15 A CA 1.827 53.865 52.037 0.001 0.000 0.631 15 A CB -0.547 18.453 19.000 0.001 0.000 0.822 15 A HN 0.455 nan 8.150 nan 0.000 0.447 16 L N 0.105 121.328 121.223 0.001 0.000 2.043 16 L HA -0.161 4.180 4.340 0.001 0.000 0.212 16 L C 2.147 179.018 176.870 0.001 0.000 1.075 16 L CA 2.308 57.148 54.840 0.001 0.000 0.752 16 L CB -1.160 40.900 42.059 0.001 0.000 0.891 16 L HN 0.368 nan 8.230 nan 0.000 0.432 17 S N -0.807 114.893 115.700 0.001 0.000 2.631 17 S HA 0.020 4.490 4.470 0.001 0.000 0.217 17 S C 1.416 176.016 174.600 0.001 0.000 0.958 17 S CA 0.088 58.288 58.200 0.001 0.000 0.920 17 S CB -0.036 63.165 63.200 0.001 0.000 0.776 17 S HN 0.572 nan 8.310 nan 0.000 0.517 18 R N 0.819 121.320 120.500 0.001 0.000 2.544 18 R HA 0.175 4.516 4.340 0.001 0.000 0.303 18 R C 0.155 176.456 176.300 0.001 0.000 0.939 18 R CA -0.353 55.748 56.100 0.001 0.000 1.102 18 R CB -0.326 29.974 30.300 0.001 0.000 1.440 18 R HN 0.360 nan 8.270 nan 0.000 0.532 19 Q N 1.707 121.508 119.800 0.001 0.000 2.255 19 Q HA 0.247 4.587 4.340 0.001 0.000 0.280 19 Q C -0.543 175.457 176.000 0.001 0.000 1.068 19 Q CA 0.444 56.248 55.803 0.001 0.000 0.911 19 Q CB 0.552 29.291 28.738 0.001 0.000 1.157 19 Q HN 0.255 nan 8.270 nan 0.000 0.380 20 E N 4.350 124.550 120.200 0.001 0.000 2.360 20 E HA 0.281 4.632 4.350 0.001 0.000 0.269 20 E C -2.216 174.384 176.600 0.001 0.000 1.022 20 E CA -1.639 54.762 56.400 0.001 0.000 0.887 20 E CB -0.237 29.463 29.700 0.000 0.000 0.990 20 E HN 0.723 nan 8.360 nan 0.000 0.426 21 P HA 0.354 nan 4.420 nan 0.000 0.278 21 P C -0.606 176.695 177.300 0.002 0.000 1.258 21 P CA -0.728 62.373 63.100 0.002 0.000 0.811 21 P CB 0.806 32.507 31.700 0.002 0.000 1.063 22 K N -0.034 120.367 120.400 0.002 0.000 2.126 22 K HA 0.494 4.814 4.320 0.001 0.000 0.257 22 K C 0.199 176.800 176.600 0.002 0.000 1.007 22 K CA 0.033 56.321 56.287 0.002 0.000 0.928 22 K CB 0.810 33.312 32.500 0.002 0.000 1.013 22 K HN 0.531 nan 8.250 nan 0.000 0.473 23 T N 0.669 115.224 114.554 0.002 0.000 2.853 23 T HA 0.467 4.817 4.350 0.001 0.000 0.311 23 T C -0.836 173.865 174.700 0.002 0.000 1.307 23 T CA -0.776 61.325 62.100 0.002 0.000 1.019 23 T CB 0.775 69.643 68.868 0.001 0.000 1.264 23 T HN 0.388 nan 8.240 nan 0.000 0.497 24 I N 2.900 123.471 120.570 0.002 0.000 2.474 24 I HA 0.486 4.657 4.170 0.001 0.000 0.287 24 I C 0.415 176.532 176.117 0.000 0.000 1.048 24 I CA -0.408 60.893 61.300 0.002 0.000 1.383 24 I CB 1.561 39.563 38.000 0.003 0.000 1.412 24 I HN 0.441 nan 8.210 nan 0.000 0.531 25 S N 5.330 121.029 115.700 -0.001 0.000 2.561 25 S HA 0.570 5.040 4.470 0.001 0.000 0.303 25 S C -0.818 173.779 174.600 -0.005 0.000 1.110 25 S CA -0.488 57.711 58.200 -0.003 0.000 1.034 25 S CB 0.865 64.063 63.200 -0.004 0.000 1.010 25 S HN 0.695 nan 8.310 nan 0.000 0.482 26 c N 3.054 121.650 118.600 -0.006 0.000 2.454 26 c HA 0.984 5.554 4.570 0.001 0.000 0.336 26 c C 0.308 174.390 174.090 -0.013 0.000 1.189 26 c CA -0.475 55.848 56.329 -0.010 0.000 1.877 26 c CB 1.088 43.592 42.510 -0.010 0.000 2.348 26 c HN 0.987 nan 8.230 nan 0.000 0.508 27 T N -0.816 113.728 114.554 -0.016 0.000 2.843 27 T HA 0.624 4.974 4.350 0.001 0.000 0.302 27 T C -0.842 173.843 174.700 -0.025 0.000 1.232 27 T CA -0.470 61.618 62.100 -0.020 0.000 1.009 27 T CB 1.385 70.243 68.868 -0.018 0.000 1.254 27 T HN 0.510 nan 8.240 nan 0.000 0.504 28 S N 0.239 115.921 115.700 -0.029 0.000 2.549 28 S HA 0.745 5.215 4.470 0.001 0.000 0.297 28 S C -0.671 173.911 174.600 -0.031 0.000 1.115 28 S CA -0.685 57.495 58.200 -0.034 0.000 1.059 28 S CB 1.258 64.434 63.200 -0.039 0.000 1.046 28 S HN 0.703 nan 8.310 nan 0.000 0.506 29 V N 2.921 122.820 119.914 -0.025 0.000 2.443 29 V HA 0.418 4.539 4.120 0.001 0.000 0.293 29 V C -0.056 176.037 176.094 -0.001 0.000 1.021 29 V CA -0.655 61.635 62.300 -0.016 0.000 0.848 29 V CB 1.614 33.432 31.823 -0.009 0.000 0.998 29 V HN 0.848 nan 8.190 nan 0.000 0.424 30 T N 3.678 118.225 114.554 -0.011 0.000 2.875 30 T HA 0.626 4.976 4.350 0.001 0.000 0.284 30 T C -0.054 174.666 174.700 0.035 0.000 0.995 30 T CA -0.171 61.937 62.100 0.013 0.000 1.060 30 T CB 1.536 70.348 68.868 -0.095 0.000 0.967 30 T HN 0.799 nan 8.240 nan 0.000 0.476 31 S N 1.758 117.517 115.700 0.098 0.000 2.588 31 S HA 0.637 5.107 4.470 0.001 0.000 0.275 31 S C -0.648 174.043 174.600 0.152 0.000 1.130 31 S CA -0.815 57.440 58.200 0.092 0.000 0.855 31 S CB 1.390 64.635 63.200 0.074 0.000 1.116 31 S HN 0.580 nan 8.310 nan 0.000 0.472 32 S N 1.693 117.465 115.700 0.121 0.000 2.565 32 S HA 0.746 5.217 4.470 0.001 0.000 0.274 32 S C 0.879 175.550 174.600 0.119 0.000 1.309 32 S CA 0.200 58.488 58.200 0.147 0.000 1.043 32 S CB 0.440 63.704 63.200 0.106 0.000 0.939 32 S HN 1.725 nan 8.310 nan 0.000 0.504 33 G N 2.445 111.316 108.800 0.118 0.000 2.464 33 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 33 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 33 G C 0.078 174.999 174.900 0.035 0.000 1.186 33 G CA -0.318 44.822 45.100 0.067 0.000 1.010 33 G HN 0.619 nan 8.290 nan 0.000 0.585 34 R N -0.480 120.040 120.500 0.034 0.000 2.344 34 R HA 0.396 4.736 4.340 0.001 0.000 0.209 34 R C 0.622 176.949 176.300 0.045 0.000 0.886 34 R CA 0.023 56.118 56.100 -0.008 0.000 1.040 34 R CB 0.597 30.907 30.300 0.016 0.000 1.114 34 R HN 0.331 nan 8.270 nan 0.000 0.547 35 L N 1.433 122.709 121.223 0.087 0.000 2.296 35 L HA 0.653 4.993 4.340 0.001 0.000 0.286 35 L C -0.611 176.300 176.870 0.068 0.000 1.023 35 L CA -0.904 53.992 54.840 0.094 0.000 0.812 35 L CB 1.876 43.994 42.059 0.099 0.000 1.223 35 L HN -0.015 nan 8.230 nan 0.000 0.421 36 A N 2.358 125.210 122.820 0.054 0.000 2.375 36 A HA 0.766 5.086 4.320 0.001 0.000 0.295 36 A C -0.765 176.834 177.584 0.025 0.000 1.066 36 A CA -0.403 51.659 52.037 0.041 0.000 0.722 36 A CB 1.651 20.677 19.000 0.043 0.000 1.206 36 A HN 0.581 nan 8.150 nan 0.000 0.435 37 S N 0.462 116.174 115.700 0.021 0.000 2.503 37 S HA 0.554 5.024 4.470 0.001 0.000 0.301 37 S C -0.191 174.412 174.600 0.006 0.000 1.087 37 S CA -0.476 57.733 58.200 0.015 0.000 1.042 37 S CB 1.267 64.478 63.200 0.020 0.000 1.043 37 S HN 0.818 nan 8.310 nan 0.000 0.489 38 c N 3.274 121.875 118.600 0.001 0.000 2.459 38 c HA 0.503 5.073 4.570 0.001 0.000 0.374 38 c C -1.954 172.137 174.090 0.001 0.000 1.241 38 c CA -1.187 55.141 56.329 -0.003 0.000 2.352 38 c CB -0.113 42.393 42.510 -0.007 0.000 2.490 38 c HN 0.634 nan 8.230 nan 0.000 0.583 39 P HA 0.260 nan 4.420 nan 0.000 0.269 39 P C -0.623 176.678 177.300 0.002 0.000 1.215 39 P CA 0.078 63.179 63.100 0.001 0.000 0.780 39 P CB 0.353 32.052 31.700 -0.001 0.000 0.898 40 A N 1.977 124.799 122.820 0.004 0.000 2.498 40 A HA 0.444 4.764 4.320 0.001 0.000 0.239 40 A C 1.380 178.966 177.584 0.003 0.000 1.068 40 A CA 0.682 52.722 52.037 0.005 0.000 0.766 40 A CB -1.192 17.811 19.000 0.005 0.000 1.003 40 A HN 0.906 nan 8.150 nan 0.000 0.497 41 G N 0.344 109.146 108.800 0.004 0.000 2.144 41 G HA2 -0.149 3.811 3.960 0.001 0.000 0.218 41 G HA3 -0.149 3.811 3.960 0.001 0.000 0.218 41 G C -0.086 174.816 174.900 0.003 0.000 0.988 41 G CA 0.345 45.447 45.100 0.003 0.000 0.659 41 G HN 0.800 nan 8.290 nan 0.000 0.522 42 M N 0.508 120.110 119.600 0.003 0.000 2.378 42 M HA 0.514 4.994 4.480 0.001 0.000 0.289 42 M C 0.314 176.616 176.300 0.004 0.000 1.136 42 M CA -0.964 54.337 55.300 0.002 0.000 0.917 42 M CB 2.991 35.590 32.600 -0.002 0.000 1.669 42 M HN 0.436 nan 8.290 nan 0.000 0.461 43 V N 0.901 120.818 119.914 0.004 0.000 2.743 43 V HA 0.633 4.753 4.120 0.001 0.000 0.301 43 V C -0.248 175.847 176.094 0.001 0.000 1.057 43 V CA -0.716 61.588 62.300 0.008 0.000 1.006 43 V CB 1.394 33.225 31.823 0.013 0.000 1.024 43 V HN 0.604 nan 8.190 nan 0.000 0.473 44 V N 4.055 123.971 119.914 0.003 0.000 2.406 44 V HA 0.324 4.444 4.120 0.001 0.000 0.272 44 V C 1.413 177.504 176.094 -0.005 0.000 1.043 44 V CA 0.543 62.833 62.300 -0.016 0.000 0.915 44 V CB 0.673 32.485 31.823 -0.018 0.000 0.988 44 V HN 1.178 nan 8.190 nan 0.000 0.466 45 T N 0.706 115.246 114.554 -0.023 0.000 3.014 45 T HA 0.467 4.817 4.350 0.001 0.000 0.250 45 T C 0.689 175.382 174.700 -0.012 0.000 1.060 45 T CA 0.484 62.587 62.100 0.004 0.000 1.040 45 T CB 0.533 69.404 68.868 0.005 0.000 0.971 45 T HN 1.012 nan 8.240 nan 0.000 0.497 46 G N -0.664 108.052 108.800 -0.140 0.000 2.506 46 G HA2 0.506 4.467 3.960 0.001 0.000 0.292 46 G HA3 0.506 4.467 3.960 0.001 0.000 0.292 46 G C -1.840 172.643 174.900 -0.694 0.000 1.425 46 G CA -0.555 44.333 45.100 -0.354 0.000 0.788 46 G HN 0.417 nan 8.290 nan 0.000 0.490 47 c N -0.444 117.389 118.600 -1.278 0.000 2.797 47 c HA 0.968 5.538 4.570 0.001 0.000 0.306 47 c C 0.501 174.139 174.090 -0.753 0.000 1.207 47 c CA -0.161 55.516 56.329 -1.088 0.000 1.507 47 c CB 0.973 42.634 42.510 -1.415 0.000 2.028 47 c HN 1.314 nan 8.230 nan 0.000 0.475 48 A N 0.691 123.326 122.820 -0.308 0.000 2.386 48 A HA 0.962 5.283 4.320 0.001 0.000 0.308 48 A C -1.045 176.484 177.584 -0.091 0.000 1.128 48 A CA -0.357 51.639 52.037 -0.069 0.000 0.789 48 A CB 1.075 20.157 19.000 0.136 0.000 1.325 48 A HN 0.990 nan 8.150 nan 0.000 0.437 49 c N -0.280 118.172 118.600 -0.247 0.000 2.985 49 c HA 0.684 5.254 4.570 0.001 0.000 0.332 49 c C 0.921 174.365 174.090 -1.077 0.000 1.164 49 c CA -0.434 55.503 56.329 -0.653 0.000 1.347 49 c CB 1.265 43.610 42.510 -0.275 0.000 1.764 49 c HN 1.347 nan 8.230 nan 0.000 0.489 50 G N 0.389 108.092 108.800 -1.829 0.000 2.699 50 G HA2 0.360 4.320 3.960 0.001 0.000 0.246 50 G HA3 0.360 4.320 3.960 0.001 0.000 0.246 50 G C -0.322 174.451 174.900 -0.212 0.000 1.219 50 G CA 0.402 44.825 45.100 -1.127 0.000 0.866 50 G HN 1.022 nan 8.290 nan 0.000 0.572 51 Y N -1.360 118.806 120.300 -0.223 0.000 3.825 51 Y HA -0.237 4.314 4.550 0.001 0.000 0.221 51 Y C 1.941 177.790 175.900 -0.085 0.000 1.195 51 Y CA 1.548 59.583 58.100 -0.110 0.000 1.699 51 Y CB -1.537 36.855 38.460 -0.114 0.000 1.531 51 Y HN 1.807 nan 8.280 nan 0.000 0.640 52 G N -0.651 108.165 108.800 0.026 0.000 2.321 52 G HA2 -0.346 3.614 3.960 0.001 0.000 0.287 52 G HA3 -0.346 3.614 3.960 0.001 0.000 0.287 52 G C 0.325 175.241 174.900 0.026 0.000 1.018 52 G CA 0.141 45.261 45.100 0.032 0.000 0.855 52 G HN 1.027 nan 8.290 nan 0.000 0.507 53 c N 1.235 119.832 118.600 -0.006 0.000 2.227 53 c HA 0.662 5.232 4.570 0.001 0.000 0.333 53 c C 1.855 175.975 174.090 0.049 0.000 1.145 53 c CA 0.211 56.538 56.329 -0.003 0.000 1.643 53 c CB -0.528 41.951 42.510 -0.052 0.000 2.185 53 c HN 0.802 nan 8.230 nan 0.000 0.497 54 G N 3.938 112.777 108.800 0.065 0.000 3.088 54 G HA2 0.105 4.065 3.960 0.001 0.000 0.212 54 G HA3 0.105 4.065 3.960 0.001 0.000 0.212 54 G C 0.559 175.473 174.900 0.022 0.000 1.173 54 G CA 0.125 45.301 45.100 0.127 0.000 0.779 54 G HN 0.676 nan 8.290 nan 0.000 0.540 55 S N 1.856 117.548 115.700 -0.014 0.000 2.411 55 S HA 0.513 4.983 4.470 0.001 0.000 0.294 55 S C -0.555 174.030 174.600 -0.024 0.000 1.115 55 S CA -0.782 57.344 58.200 -0.123 0.000 1.071 55 S CB 0.283 63.431 63.200 -0.086 0.000 0.967 55 S HN 0.502 nan 8.310 nan 0.000 0.488 56 W N 2.529 123.796 121.300 -0.054 0.000 3.042 56 W HA 0.684 5.344 4.660 0.000 0.000 0.342 56 W C -1.540 174.976 176.519 -0.005 0.000 1.240 56 W CA -0.976 56.332 57.345 -0.062 0.000 1.166 56 W CB 0.910 30.329 29.460 -0.068 0.000 1.469 56 W HN 0.554 nan 8.180 nan 0.000 0.579 57 D N -0.021 120.654 120.400 0.459 0.000 2.736 57 D HA 0.505 5.146 4.640 0.001 0.000 0.223 57 D C -1.523 174.996 176.300 0.366 0.000 1.231 57 D CA -0.502 53.704 54.000 0.343 0.000 0.818 57 D CB 2.343 43.255 40.800 0.187 0.000 1.587 57 D HN 0.344 nan 8.370 nan 0.000 0.463 58 I N 0.970 121.718 120.570 0.296 0.000 2.359 58 I HA 0.389 4.559 4.170 0.001 0.000 0.294 58 I C 0.351 176.548 176.117 0.133 0.000 0.987 58 I CA -0.645 60.780 61.300 0.209 0.000 1.225 58 I CB 1.398 39.517 38.000 0.200 0.000 1.366 58 I HN 0.089 nan 8.210 nan 0.000 0.466 59 R N 4.842 125.405 120.500 0.105 0.000 2.670 59 R HA 0.385 4.726 4.340 0.001 0.000 0.289 59 R C -0.074 176.255 176.300 0.048 0.000 0.965 59 R CA -0.870 55.270 56.100 0.067 0.000 0.899 59 R CB 1.416 31.751 30.300 0.057 0.000 1.173 59 R HN 0.620 nan 8.270 nan 0.000 0.456 60 N N 0.969 119.689 118.700 0.033 0.000 2.678 60 N HA -0.209 4.532 4.740 0.001 0.000 0.249 60 N C 0.410 175.938 175.510 0.030 0.000 1.119 60 N CA 1.383 54.449 53.050 0.026 0.000 0.718 60 N CB -0.831 37.668 38.487 0.020 0.000 1.060 60 N HN 1.137 nan 8.380 nan 0.000 0.552 61 G N 1.002 109.825 108.800 0.038 0.000 2.379 61 G HA2 -0.336 3.624 3.960 0.001 0.000 0.297 61 G HA3 -0.336 3.624 3.960 0.001 0.000 0.297 61 G C 0.646 175.566 174.900 0.033 0.000 1.004 61 G CA 1.130 46.253 45.100 0.039 0.000 0.921 61 G HN 0.892 nan 8.290 nan 0.000 0.511 62 N N -3.005 115.716 118.700 0.034 0.000 1.837 62 N HA -0.031 4.709 4.740 0.001 0.000 0.228 62 N C -0.157 175.367 175.510 0.023 0.000 1.442 62 N CA 0.334 53.398 53.050 0.023 0.000 0.706 62 N CB 0.661 39.159 38.487 0.019 0.000 1.030 62 N HN 0.171 nan 8.380 nan 0.000 0.553 63 T N 1.187 115.764 114.554 0.038 0.000 2.841 63 T HA 0.432 4.782 4.350 0.001 0.000 0.283 63 T C -0.855 173.882 174.700 0.062 0.000 1.000 63 T CA -0.150 61.976 62.100 0.044 0.000 0.977 63 T CB 2.156 71.057 68.868 0.055 0.000 0.979 63 T HN 0.137 nan 8.240 nan 0.000 0.446 64 c N 4.190 122.813 118.600 0.038 0.000 2.256 64 c HA 0.307 4.877 4.570 0.001 0.000 0.333 64 c C 0.634 174.784 174.090 0.100 0.000 1.183 64 c CA -0.784 55.564 56.329 0.032 0.000 1.692 64 c CB -1.542 40.913 42.510 -0.091 0.000 2.274 64 c HN 0.846 nan 8.230 nan 0.000 0.509 65 H N 2.646 121.768 119.070 0.087 0.000 2.527 65 H HA 0.372 4.928 4.556 0.001 0.000 0.321 65 H C -0.753 174.647 175.328 0.121 0.000 1.087 65 H CA 0.035 56.131 56.048 0.081 0.000 1.337 65 H CB 1.206 31.009 29.762 0.068 0.000 1.440 65 H HN 0.716 nan 8.280 nan 0.000 0.490 66 c N 6.367 124.557 118.600 -0.684 0.000 2.364 66 c HA 0.252 4.822 4.570 0.001 0.000 0.324 66 c C -0.161 173.574 174.090 -0.591 0.000 1.234 66 c CA -0.446 55.645 56.329 -0.397 0.000 1.417 66 c CB 0.373 42.746 42.510 -0.229 0.000 2.101 66 c HN 0.962 nan 8.230 nan 0.000 0.466 67 Q N 4.122 123.716 119.800 -0.343 0.000 2.928 67 Q HA 0.533 4.873 4.340 0.001 0.000 0.353 67 Q C -0.958 174.978 176.000 -0.108 0.000 0.870 67 Q CA -0.310 55.357 55.803 -0.227 0.000 0.963 67 Q CB 0.218 28.921 28.738 -0.058 0.000 1.419 67 Q HN 0.623 nan 8.270 nan 0.000 0.396 68 c N 1.003 119.521 118.600 -0.138 0.000 2.563 68 c HA 0.436 5.007 4.570 0.001 0.000 0.314 68 c C 1.826 175.823 174.090 -0.154 0.000 1.199 68 c CA 0.240 56.495 56.329 -0.124 0.000 1.564 68 c CB 1.899 44.330 42.510 -0.130 0.000 2.173 68 c HN 0.964 nan 8.230 nan 0.000 0.485 69 S N 2.227 117.855 115.700 -0.119 0.000 2.570 69 S HA -0.249 4.221 4.470 0.001 0.000 0.328 69 S C 0.486 174.970 174.600 -0.193 0.000 1.282 69 S CA 2.201 60.326 58.200 -0.126 0.000 1.204 69 S CB -1.138 61.998 63.200 -0.106 0.000 1.271 69 S HN 0.773 nan 8.310 nan 0.000 0.449 70 V N 1.658 121.366 119.914 -0.344 0.000 2.540 70 V HA 0.699 4.819 4.120 0.001 0.000 0.302 70 V C -0.450 175.185 176.094 -0.764 0.000 1.035 70 V CA -0.516 61.469 62.300 -0.525 0.000 0.873 70 V CB 1.621 33.053 31.823 -0.652 0.000 0.992 70 V HN 0.437 nan 8.190 nan 0.000 0.428 71 M N 3.633 122.947 119.600 -0.476 0.000 2.122 71 M HA 0.315 4.796 4.480 0.001 0.000 0.269 71 M C 0.145 176.402 176.300 -0.071 0.000 0.954 71 M CA -0.846 54.268 55.300 -0.310 0.000 0.998 71 M CB 1.509 33.978 32.600 -0.220 0.000 1.755 71 M HN 0.889 nan 8.290 nan 0.000 0.459 72 D N 3.012 123.492 120.400 0.133 0.000 2.091 72 D HA -0.032 4.609 4.640 0.001 0.000 0.199 72 D C 0.286 176.721 176.300 0.225 0.000 0.980 72 D CA 1.290 55.434 54.000 0.241 0.000 0.831 72 D CB 0.057 41.097 40.800 0.400 0.000 0.987 72 D HN 0.617 nan 8.370 nan 0.000 0.460 73 W N -0.490 120.866 121.300 0.094 0.000 3.167 73 W HA 0.767 5.428 4.660 0.000 0.000 0.324 73 W C -1.535 174.998 176.519 0.025 0.000 1.230 73 W CA -1.647 55.725 57.345 0.044 0.000 1.184 73 W CB 1.020 30.498 29.460 0.031 0.000 1.414 73 W HN 0.046 nan 8.180 nan 0.000 0.551 74 A N 1.326 124.325 122.820 0.298 0.000 2.437 74 A HA 0.842 5.163 4.320 0.001 0.000 0.292 74 A C -1.165 176.633 177.584 0.357 0.000 1.173 74 A CA -0.766 51.369 52.037 0.164 0.000 0.785 74 A CB 1.810 20.820 19.000 0.016 0.000 1.351 74 A HN 0.803 nan 8.150 nan 0.000 0.431 75 S N -1.407 114.413 115.700 0.200 0.000 2.535 75 S HA 0.663 5.133 4.470 0.001 0.000 0.272 75 S C -1.354 173.237 174.600 -0.016 0.000 1.149 75 S CA 0.238 58.529 58.200 0.152 0.000 0.888 75 S CB 1.431 64.804 63.200 0.288 0.000 1.110 75 S HN 2.169 nan 8.310 nan 0.000 0.463 76 A N 3.410 126.208 122.820 -0.036 0.000 2.332 76 A HA 0.765 5.085 4.320 0.001 0.000 0.300 76 A C -0.591 176.946 177.584 -0.078 0.000 1.153 76 A CA -0.701 51.282 52.037 -0.091 0.000 0.764 76 A CB 1.075 20.040 19.000 -0.059 0.000 1.174 76 A HN 0.682 nan 8.150 nan 0.000 0.467 77 R N 1.370 121.805 120.500 -0.108 0.000 2.347 77 R HA 0.510 4.850 4.340 0.001 0.000 0.304 77 R C -0.985 175.281 176.300 -0.057 0.000 1.072 77 R CA -0.024 56.032 56.100 -0.074 0.000 0.980 77 R CB -0.202 30.051 30.300 -0.079 0.000 0.986 77 R HN 0.705 nan 8.270 nan 0.000 0.448 78 c N 3.813 122.392 118.600 -0.036 0.000 2.456 78 c HA 0.720 5.290 4.570 0.001 0.000 0.325 78 c C -0.277 173.804 174.090 -0.016 0.000 1.217 78 c CA -0.779 55.536 56.329 -0.023 0.000 1.687 78 c CB 0.529 43.028 42.510 -0.018 0.000 2.270 78 c HN 0.820 nan 8.230 nan 0.000 0.499 79 c N 1.589 120.183 118.600 -0.009 0.000 3.213 79 c HA 1.045 5.616 4.570 0.001 0.000 0.319 79 c C -0.303 173.786 174.090 -0.001 0.000 1.386 79 c CA -0.717 55.609 56.329 -0.004 0.000 1.494 79 c CB 2.030 44.539 42.510 -0.001 0.000 1.905 79 c HN 1.162 nan 8.230 nan 0.000 0.456 80 R N -0.258 120.242 120.500 0.000 0.000 3.012 80 R HA 0.480 4.821 4.340 0.001 0.000 0.287 80 R C -1.910 174.391 176.300 0.002 0.000 0.990 80 R CA -0.719 55.382 56.100 0.002 0.000 0.839 80 R CB 0.178 30.478 30.300 0.001 0.000 1.317 80 R HN 0.405 nan 8.270 nan 0.000 0.518 81 M N 1.493 121.095 119.600 0.003 0.000 2.120 81 M HA 0.574 5.054 4.480 0.001 0.000 0.354 81 M C -0.089 176.212 176.300 0.001 0.000 1.287 81 M CA -0.243 55.058 55.300 0.002 0.000 1.103 81 M CB 0.790 33.392 32.600 0.003 0.000 1.623 81 M HN 0.841 nan 8.290 nan 0.000 0.471 82 A N 0.000 122.820 122.820 0.001 0.000 0.000 82 A HA 0.000 4.320 4.320 0.001 0.000 0.000 82 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 82 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 82 A HN 0.000 nan 8.150 nan 0.000 0.000