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 3hty_1_J DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXASIVGSW VEPVPGLEGQ VQGIKXEEGG DATA SEQUENCE VASSVNXATL VYESWKQEGT KLILTGKSIG NGQTIEFVDT XDIKRLTADS DATA SEQUENCE LVLDNQGXEI RYAKQK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.924 174.900 0.040 0.000 0.946 0 G CA 0.000 45.119 45.100 0.032 0.000 0.502 24 S N 0.938 116.688 115.700 0.083 0.000 2.586 24 S HA 0.495 4.965 4.470 0.000 0.000 0.274 24 S C 0.900 175.575 174.600 0.125 0.000 1.281 24 S CA -0.156 58.095 58.200 0.085 0.000 1.035 24 S CB 0.558 63.800 63.200 0.070 0.000 0.962 24 S HN 1.057 nan 8.310 nan 0.000 0.512 25 I N 4.413 125.016 120.570 0.056 0.000 3.428 25 I HA 0.132 4.302 4.170 0.000 0.000 0.286 25 I C -0.163 175.958 176.117 0.006 0.000 1.287 25 I CA 0.135 61.446 61.300 0.018 0.000 1.396 25 I CB 0.222 38.073 38.000 -0.248 0.000 1.062 25 I HN 0.402 nan 8.210 nan 0.000 0.471 26 V N 2.350 122.231 119.914 -0.056 0.000 2.529 26 V HA 0.488 4.608 4.120 0.000 0.000 0.292 26 V C 0.663 176.698 176.094 -0.099 0.000 1.028 26 V CA 0.704 62.944 62.300 -0.100 0.000 1.074 26 V CB -0.106 31.721 31.823 0.006 0.000 0.958 26 V HN 0.551 nan 8.190 nan 0.000 0.481 27 G N 3.933 112.622 108.800 -0.185 0.000 2.356 27 G HA2 0.246 4.206 3.960 0.000 0.000 0.288 27 G HA3 0.246 4.206 3.960 0.000 0.000 0.288 27 G C -1.017 173.603 174.900 -0.468 0.000 1.302 27 G CA -0.612 44.256 45.100 -0.386 0.000 0.887 27 G HN 0.573 nan 8.290 nan 0.000 0.521 28 S N -0.094 115.270 115.700 -0.559 0.000 2.433 28 S HA 0.622 5.092 4.470 0.000 0.000 0.310 28 S C -1.295 172.976 174.600 -0.549 0.000 1.097 28 S CA -0.219 57.741 58.200 -0.400 0.000 1.103 28 S CB 0.579 63.636 63.200 -0.237 0.000 0.992 28 S HN 0.438 nan 8.310 nan 0.000 0.469 29 W N 2.951 124.090 121.300 -0.268 0.000 2.532 29 W HA 0.619 5.279 4.660 -0.000 0.000 0.321 29 W C -0.313 175.986 176.519 -0.367 0.000 1.037 29 W CA -0.817 56.338 57.345 -0.317 0.000 1.220 29 W CB 1.343 30.500 29.460 -0.505 0.000 1.361 29 W HN 0.499 nan 8.180 nan 0.000 0.468 30 V N 0.309 120.323 119.914 0.167 0.000 3.078 30 V HA 0.807 4.927 4.120 0.000 0.000 0.311 30 V C -0.688 175.646 176.094 0.400 0.000 1.138 30 V CA -1.287 61.156 62.300 0.239 0.000 1.007 30 V CB 1.867 33.752 31.823 0.103 0.000 1.045 30 V HN 0.670 nan 8.190 nan 0.000 0.432 31 E N 2.102 122.507 120.200 0.343 0.000 2.392 31 E HA 0.739 5.089 4.350 0.000 0.000 0.269 31 E C -3.170 173.503 176.600 0.121 0.000 0.924 31 E CA -2.523 53.993 56.400 0.194 0.000 0.784 31 E CB 2.253 32.009 29.700 0.094 0.000 1.292 31 E HN 0.473 nan 8.360 nan 0.000 0.447 32 P HA 0.001 nan 4.420 nan 0.000 0.269 32 P C -0.525 176.805 177.300 0.050 0.000 1.215 32 P CA -0.387 62.745 63.100 0.052 0.000 0.780 32 P CB 0.520 32.239 31.700 0.033 0.000 0.898 33 V N 5.321 125.262 119.914 0.045 0.000 2.455 33 V HA 0.132 4.252 4.120 0.000 0.000 0.273 33 V C -1.901 174.208 176.094 0.025 0.000 1.045 33 V CA -1.395 60.929 62.300 0.040 0.000 0.976 33 V CB 0.223 32.069 31.823 0.038 0.000 0.993 33 V HN 0.555 nan 8.190 nan 0.000 0.475 34 P HA 0.178 nan 4.420 nan 0.000 0.261 34 P C 1.015 178.320 177.300 0.010 0.000 1.183 34 P CA 1.371 64.477 63.100 0.010 0.000 0.761 34 P CB 0.521 32.223 31.700 0.005 0.000 0.785 35 G N 2.720 111.524 108.800 0.007 0.000 2.234 35 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 35 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 35 G C -0.013 174.892 174.900 0.009 0.000 0.987 35 G CA -0.239 44.865 45.100 0.007 0.000 0.625 35 G HN 0.512 nan 8.290 nan 0.000 0.532 36 L N 0.709 121.939 121.223 0.012 0.000 2.470 36 L HA 0.352 4.692 4.340 0.000 0.000 0.253 36 L C 1.414 178.293 176.870 0.015 0.000 1.163 36 L CA -0.622 54.226 54.840 0.013 0.000 0.932 36 L CB 0.944 43.012 42.059 0.016 0.000 1.213 36 L HN 0.208 nan 8.230 nan 0.000 0.485 37 E N 2.096 122.303 120.200 0.012 0.000 2.149 37 E HA -0.264 4.086 4.350 0.000 0.000 0.215 37 E C 1.744 178.353 176.600 0.014 0.000 1.055 37 E CA 2.011 58.419 56.400 0.012 0.000 0.870 37 E CB 0.132 29.838 29.700 0.009 0.000 0.764 37 E HN 0.823 nan 8.360 nan 0.000 0.463 38 G N -0.553 108.255 108.800 0.014 0.000 2.985 38 G HA2 -0.034 3.926 3.960 0.000 0.000 0.209 38 G HA3 -0.034 3.926 3.960 0.000 0.000 0.209 38 G C 0.321 175.231 174.900 0.017 0.000 1.165 38 G CA -0.095 45.013 45.100 0.014 0.000 0.776 38 G HN 0.029 nan 8.290 nan 0.000 0.541 39 Q N -0.490 119.322 119.800 0.021 0.000 2.204 39 Q HA 0.609 4.949 4.340 0.000 0.000 0.254 39 Q C -0.119 175.902 176.000 0.035 0.000 0.981 39 Q CA -0.581 55.238 55.803 0.025 0.000 0.897 39 Q CB 2.549 31.303 28.738 0.025 0.000 1.273 39 Q HN 0.159 nan 8.270 nan 0.000 0.464 40 V N -1.393 118.546 119.914 0.042 0.000 3.001 40 V HA 0.869 4.989 4.120 0.000 0.000 0.314 40 V C -1.267 174.870 176.094 0.071 0.000 1.099 40 V CA -0.866 61.470 62.300 0.060 0.000 0.989 40 V CB 1.854 33.711 31.823 0.056 0.000 1.040 40 V HN 0.850 nan 8.190 nan 0.000 0.434 41 Q N 1.844 121.708 119.800 0.107 0.000 2.462 41 Q HA 0.927 5.267 4.340 0.000 0.000 0.285 41 Q C -0.403 175.707 176.000 0.182 0.000 1.035 41 Q CA -0.323 55.553 55.803 0.121 0.000 0.799 41 Q CB 2.297 31.106 28.738 0.119 0.000 1.452 41 Q HN 1.725 nan 8.270 nan 0.000 0.404 42 G N 0.683 109.570 108.800 0.146 0.000 2.498 42 G HA2 0.346 4.306 3.960 0.000 0.000 0.181 42 G HA3 0.346 4.306 3.960 0.000 0.000 0.181 42 G C -1.986 172.914 174.900 -0.001 0.000 1.169 42 G CA -0.311 44.830 45.100 0.069 0.000 0.992 42 G HN 0.816 nan 8.290 nan 0.000 0.490 43 I N 0.711 121.155 120.570 -0.209 0.000 2.619 43 I HA 0.657 4.827 4.170 0.000 0.000 0.292 43 I C -0.409 175.641 176.117 -0.113 0.000 1.100 43 I CA -0.816 60.397 61.300 -0.145 0.000 1.043 43 I CB 2.034 39.817 38.000 -0.363 0.000 1.239 43 I HN 0.670 nan 8.210 nan 0.000 0.420 47 E N -0.322 120.042 120.200 0.273 0.000 2.414 47 E HA 0.330 4.680 4.350 0.000 0.000 0.263 47 E C 0.884 177.590 176.600 0.177 0.000 1.000 47 E CA 1.504 58.065 56.400 0.268 0.000 0.914 47 E CB 0.612 30.402 29.700 0.150 0.000 0.948 47 E HN 0.880 nan 8.360 nan 0.000 0.444 48 G N 2.420 111.275 108.800 0.090 0.000 2.238 48 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 48 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 48 G C 1.127 175.929 174.900 -0.163 0.000 0.996 48 G CA 0.496 45.579 45.100 -0.028 0.000 0.632 48 G HN 1.914 nan 8.290 nan 0.000 0.503 49 G N -1.695 106.952 108.800 -0.255 0.000 2.195 49 G HA2 0.020 3.980 3.960 0.000 0.000 0.224 49 G HA3 0.020 3.980 3.960 0.000 0.000 0.224 49 G C 0.469 175.230 174.900 -0.232 0.000 0.990 49 G CA 0.505 45.189 45.100 -0.694 0.000 0.639 49 G HN 1.591 nan 8.290 nan 0.000 0.514 50 V N 1.490 121.455 119.914 0.086 0.000 2.637 50 V HA 0.603 4.723 4.120 0.000 0.000 0.296 50 V C 0.812 177.111 176.094 0.342 0.000 1.046 50 V CA 0.626 63.021 62.300 0.160 0.000 1.066 50 V CB 1.228 33.118 31.823 0.112 0.000 0.968 50 V HN 1.255 nan 8.190 nan 0.000 0.483 51 A N 4.353 127.346 122.820 0.289 0.000 2.413 51 A HA 0.958 5.278 4.320 0.000 0.000 0.307 51 A C -0.250 177.447 177.584 0.190 0.000 1.087 51 A CA -0.269 51.922 52.037 0.256 0.000 0.750 51 A CB 2.040 21.195 19.000 0.259 0.000 1.296 51 A HN 1.101 nan 8.150 nan 0.000 0.423 52 S N 0.154 115.948 115.700 0.157 0.000 2.556 52 S HA 0.729 5.199 4.470 0.000 0.000 0.271 52 S C -0.454 174.265 174.600 0.197 0.000 1.135 52 S CA -0.536 57.765 58.200 0.168 0.000 0.858 52 S CB 1.319 64.582 63.200 0.105 0.000 1.114 52 S HN 0.806 nan 8.310 nan 0.000 0.468 53 S N 0.836 116.671 115.700 0.225 0.000 2.580 53 S HA 0.506 4.976 4.470 0.000 0.000 0.274 53 S C -0.384 174.291 174.600 0.125 0.000 1.329 53 S CA -0.597 57.742 58.200 0.231 0.000 1.036 53 S CB 0.815 64.123 63.200 0.180 0.000 0.919 53 S HN 0.665 nan 8.310 nan 0.000 0.515 54 V N 5.344 125.323 119.914 0.107 0.000 2.313 54 V HA 0.377 4.497 4.120 0.000 0.000 0.278 54 V C 0.020 176.156 176.094 0.069 0.000 1.017 54 V CA -0.704 61.633 62.300 0.062 0.000 0.823 54 V CB -0.107 31.734 31.823 0.029 0.000 1.010 54 V HN 1.003 nan 8.190 nan 0.000 0.443 58 T N 0.275 114.831 114.554 0.004 0.000 2.812 58 T HA 0.112 4.462 4.350 0.000 0.000 0.264 58 T C 0.573 175.267 174.700 -0.010 0.000 1.042 58 T CA 1.557 63.656 62.100 -0.002 0.000 1.140 58 T CB -0.242 68.621 68.868 -0.008 0.000 0.870 58 T HN 0.334 nan 8.240 nan 0.000 0.445 59 L N 3.028 124.226 121.223 -0.041 0.000 2.268 59 L HA 0.430 4.770 4.340 0.000 0.000 0.289 59 L C -0.995 175.807 176.870 -0.114 0.000 1.064 59 L CA -0.346 54.426 54.840 -0.112 0.000 0.824 59 L CB 0.444 42.385 42.059 -0.197 0.000 1.202 59 L HN -0.125 nan 8.230 nan 0.000 0.433 60 V N 6.586 126.476 119.914 -0.040 0.000 2.304 60 V HA 0.308 4.428 4.120 0.000 0.000 0.278 60 V C -0.399 175.697 176.094 0.002 0.000 1.018 60 V CA -0.647 61.649 62.300 -0.006 0.000 0.814 60 V CB 0.308 32.145 31.823 0.023 0.000 1.021 60 V HN 0.502 nan 8.190 nan 0.000 0.440 61 Y N 2.515 122.917 120.300 0.171 0.000 2.326 61 Y HA 0.291 4.841 4.550 0.000 0.000 0.333 61 Y C 1.373 177.309 175.900 0.060 0.000 1.240 61 Y CA -0.182 58.008 58.100 0.150 0.000 1.365 61 Y CB 1.123 39.688 38.460 0.175 0.000 1.289 61 Y HN 0.636 nan 8.280 nan 0.000 0.548 62 E N -0.013 120.311 120.200 0.206 0.000 2.489 62 E HA 0.132 4.482 4.350 0.000 0.000 0.208 62 E C -0.426 176.240 176.600 0.110 0.000 0.814 62 E CA 0.340 56.801 56.400 0.100 0.000 1.348 62 E CB 0.825 30.523 29.700 -0.003 0.000 1.334 62 E HN 0.512 nan 8.360 nan 0.000 0.672 63 S N 0.127 115.905 115.700 0.130 0.000 2.596 63 S HA 0.586 5.056 4.470 0.000 0.000 0.270 63 S C -1.745 172.970 174.600 0.192 0.000 1.155 63 S CA -1.093 57.172 58.200 0.107 0.000 0.827 63 S CB 1.498 64.689 63.200 -0.015 0.000 1.130 63 S HN 0.310 nan 8.310 nan 0.000 0.467 64 W N 0.762 122.064 121.300 0.004 0.000 3.031 64 W HA 0.833 5.493 4.660 0.000 0.000 0.337 64 W C -1.672 174.847 176.519 -0.001 0.000 1.187 64 W CA -0.865 56.476 57.345 -0.007 0.000 1.166 64 W CB 1.310 30.750 29.460 -0.034 0.000 1.437 64 W HN 1.084 nan 8.180 nan 0.000 0.551 65 K N 1.692 122.146 120.400 0.090 0.000 2.557 65 K HA 0.214 4.534 4.320 0.000 0.000 0.257 65 K C -1.313 175.369 176.600 0.136 0.000 0.933 65 K CA -0.346 55.873 56.287 -0.114 0.000 0.820 65 K CB 2.514 34.919 32.500 -0.159 0.000 1.330 65 K HN 0.651 nan 8.250 nan 0.000 0.432 66 Q N 2.275 122.171 119.800 0.160 0.000 2.243 66 Q HA 0.272 4.612 4.340 0.000 0.000 0.252 66 Q C -1.077 174.964 176.000 0.068 0.000 0.909 66 Q CA -0.307 55.590 55.803 0.156 0.000 0.922 66 Q CB 1.807 30.662 28.738 0.194 0.000 1.215 66 Q HN 0.419 nan 8.270 nan 0.000 0.427 67 E N 1.119 121.352 120.200 0.054 0.000 2.263 67 E HA 0.413 4.763 4.350 0.000 0.000 0.268 67 E C -0.115 176.502 176.600 0.030 0.000 0.884 67 E CA -0.277 56.142 56.400 0.031 0.000 0.766 67 E CB 1.833 31.546 29.700 0.022 0.000 1.196 67 E HN 0.835 nan 8.360 nan 0.000 0.416 68 G N 2.323 111.137 108.800 0.024 0.000 2.583 68 G HA2 -0.386 3.574 3.960 0.000 0.000 0.292 68 G HA3 -0.386 3.574 3.960 0.000 0.000 0.292 68 G C 0.740 175.654 174.900 0.023 0.000 1.203 68 G CA 0.579 45.691 45.100 0.020 0.000 0.987 68 G HN 0.690 nan 8.290 nan 0.000 0.554 69 T N -1.254 113.310 114.554 0.017 0.000 3.186 69 T HA 0.549 4.899 4.350 0.000 0.000 0.257 69 T C 0.615 175.322 174.700 0.011 0.000 1.029 69 T CA 0.855 62.963 62.100 0.012 0.000 0.916 69 T CB 0.084 68.954 68.868 0.004 0.000 1.041 69 T HN 0.656 nan 8.240 nan 0.000 0.562 70 K N 0.597 121.010 120.400 0.022 0.000 2.185 70 K HA 0.703 5.023 4.320 0.000 0.000 0.240 70 K C -1.405 175.222 176.600 0.046 0.000 0.983 70 K CA -1.135 55.167 56.287 0.026 0.000 0.873 70 K CB 1.658 34.175 32.500 0.028 0.000 1.118 70 K HN 0.057 nan 8.250 nan 0.000 0.441 71 L N 2.509 123.762 121.223 0.050 0.000 2.349 71 L HA 0.415 4.755 4.340 0.000 0.000 0.278 71 L C -1.513 175.416 176.870 0.097 0.000 0.996 71 L CA -0.622 54.268 54.840 0.082 0.000 0.825 71 L CB 1.318 43.402 42.059 0.041 0.000 1.243 71 L HN 0.450 nan 8.230 nan 0.000 0.412 72 I N 6.542 127.186 120.570 0.124 0.000 2.312 72 I HA 0.371 4.541 4.170 0.000 0.000 0.290 72 I C -0.417 175.801 176.117 0.169 0.000 1.008 72 I CA -0.473 60.902 61.300 0.124 0.000 1.226 72 I CB 1.040 39.090 38.000 0.084 0.000 1.371 72 I HN 0.504 nan 8.210 nan 0.000 0.468 73 L N 6.162 127.517 121.223 0.219 0.000 2.333 73 L HA 0.549 4.889 4.340 0.000 0.000 0.280 73 L C 0.382 177.469 176.870 0.362 0.000 1.004 73 L CA -0.467 54.553 54.840 0.301 0.000 0.820 73 L CB 2.148 44.413 42.059 0.344 0.000 1.247 73 L HN 0.664 nan 8.230 nan 0.000 0.416 74 T N -0.441 114.229 114.554 0.193 0.000 2.912 74 T HA 0.940 5.290 4.350 0.000 0.000 0.288 74 T C -0.058 174.439 174.700 -0.339 0.000 1.030 74 T CA -0.235 61.800 62.100 -0.109 0.000 1.020 74 T CB 2.526 71.335 68.868 -0.099 0.000 1.056 74 T HN 0.850 nan 8.240 nan 0.000 0.480 75 G N 1.342 109.491 108.800 -1.085 0.000 2.393 75 G HA2 0.538 4.498 3.960 0.000 0.000 0.264 75 G HA3 0.538 4.498 3.960 0.000 0.000 0.264 75 G C -2.046 172.257 174.900 -0.995 0.000 1.221 75 G CA -1.021 43.542 45.100 -0.895 0.000 0.912 75 G HN 0.832 nan 8.290 nan 0.000 0.483 76 K N -0.453 119.715 120.400 -0.386 0.000 2.469 76 K HA 0.669 4.989 4.320 0.000 0.000 0.254 76 K C -1.155 175.593 176.600 0.246 0.000 0.939 76 K CA -0.621 55.647 56.287 -0.032 0.000 0.812 76 K CB 2.368 34.849 32.500 -0.031 0.000 1.301 76 K HN 0.464 nan 8.250 nan 0.000 0.433 77 S N 2.701 118.552 115.700 0.250 0.000 2.433 77 S HA 0.572 5.042 4.470 0.000 0.000 0.310 77 S C -0.669 173.973 174.600 0.071 0.000 1.097 77 S CA -0.663 57.621 58.200 0.140 0.000 1.103 77 S CB 0.151 63.412 63.200 0.101 0.000 0.992 77 S HN 0.445 nan 8.310 nan 0.000 0.469 78 I N 4.040 124.635 120.570 0.041 0.000 2.466 78 I HA 0.722 4.892 4.170 0.000 0.000 0.289 78 I C 0.382 176.508 176.117 0.016 0.000 1.026 78 I CA -0.643 60.672 61.300 0.026 0.000 1.078 78 I CB 2.088 40.100 38.000 0.021 0.000 1.249 78 I HN 0.795 nan 8.210 nan 0.000 0.429 79 G N 3.014 111.822 108.800 0.013 0.000 2.556 79 G HA2 0.285 4.245 3.960 0.000 0.000 0.294 79 G HA3 0.285 4.245 3.960 0.000 0.000 0.294 79 G C -0.548 174.357 174.900 0.008 0.000 1.516 79 G CA -0.644 44.462 45.100 0.009 0.000 0.824 79 G HN 0.573 nan 8.290 nan 0.000 0.535 80 N N -0.900 117.803 118.700 0.006 0.000 2.735 80 N HA -0.027 4.713 4.740 0.000 0.000 0.248 80 N C 1.487 177.000 175.510 0.006 0.000 1.083 80 N CA 2.743 55.797 53.050 0.006 0.000 0.703 80 N CB -0.959 37.531 38.487 0.005 0.000 1.005 80 N HN 2.524 nan 8.380 nan 0.000 0.550 81 G N -1.253 107.551 108.800 0.007 0.000 2.168 81 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 81 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 81 G C -0.210 174.694 174.900 0.007 0.000 0.997 81 G CA 0.856 45.960 45.100 0.006 0.000 0.708 81 G HN 0.838 nan 8.290 nan 0.000 0.520 82 Q N -0.674 119.131 119.800 0.009 0.000 2.421 82 Q HA 0.688 5.028 4.340 0.000 0.000 0.280 82 Q C -1.146 174.863 176.000 0.015 0.000 1.085 82 Q CA -0.522 55.287 55.803 0.011 0.000 0.807 82 Q CB 1.856 30.601 28.738 0.011 0.000 1.405 82 Q HN 0.169 nan 8.270 nan 0.000 0.419 83 T N 2.958 117.522 114.554 0.016 0.000 2.848 83 T HA 0.586 4.936 4.350 0.000 0.000 0.285 83 T C -0.743 173.973 174.700 0.027 0.000 0.995 83 T CA -0.405 61.708 62.100 0.021 0.000 0.970 83 T CB 0.654 69.529 68.868 0.012 0.000 0.976 83 T HN 0.436 nan 8.240 nan 0.000 0.441 84 I N 2.849 123.447 120.570 0.047 0.000 2.447 84 I HA 0.307 4.477 4.170 0.000 0.000 0.287 84 I C -0.011 176.156 176.117 0.084 0.000 1.023 84 I CA -1.021 60.314 61.300 0.060 0.000 1.083 84 I CB 1.815 39.856 38.000 0.068 0.000 1.245 84 I HN 0.426 nan 8.210 nan 0.000 0.434 85 E N 5.984 126.209 120.200 0.042 0.000 2.383 85 E HA 0.347 4.697 4.350 0.000 0.000 0.264 85 E C -0.892 175.758 176.600 0.083 0.000 1.050 85 E CA 0.022 56.416 56.400 -0.010 0.000 0.896 85 E CB 1.285 30.960 29.700 -0.042 0.000 0.982 85 E HN 0.411 nan 8.360 nan 0.000 0.424 86 F N -1.659 118.300 119.950 0.014 0.000 2.613 86 F HA 0.657 5.184 4.527 0.000 0.000 0.314 86 F C -1.049 174.778 175.800 0.044 0.000 1.075 86 F CA -1.317 56.698 58.000 0.024 0.000 0.945 86 F CB 1.119 40.130 39.000 0.019 0.000 1.310 86 F HN 0.002 nan 8.300 nan 0.000 0.467 87 V N 2.419 122.515 119.914 0.304 0.000 2.447 87 V HA 0.356 4.476 4.120 0.000 0.000 0.292 87 V C -1.376 174.895 176.094 0.296 0.000 1.021 87 V CA -0.503 61.937 62.300 0.233 0.000 0.850 87 V CB 1.256 33.143 31.823 0.105 0.000 1.005 87 V HN 0.745 nan 8.190 nan 0.000 0.426 88 D N 2.668 123.292 120.400 0.374 0.000 2.192 88 D HA 0.694 5.334 4.640 0.000 0.000 0.246 88 D C 0.168 176.568 176.300 0.167 0.000 1.042 88 D CA -0.023 54.118 54.000 0.235 0.000 0.847 88 D CB 2.351 43.282 40.800 0.218 0.000 1.186 88 D HN 0.469 nan 8.370 nan 0.000 0.461 92 I N 1.994 122.545 120.570 -0.031 0.000 2.322 92 I HA 0.194 4.364 4.170 0.000 0.000 0.292 92 I C 1.714 177.800 176.117 -0.051 0.000 1.060 92 I CA -0.023 61.242 61.300 -0.057 0.000 1.309 92 I CB 1.009 38.971 38.000 -0.064 0.000 1.415 92 I HN 0.529 nan 8.210 nan 0.000 0.492 93 K N 6.363 126.727 120.400 -0.060 0.000 2.186 93 K HA 0.173 4.493 4.320 0.000 0.000 0.202 93 K C 1.128 177.699 176.600 -0.047 0.000 1.052 93 K CA 0.730 56.988 56.287 -0.047 0.000 0.965 93 K CB 0.292 32.764 32.500 -0.048 0.000 0.746 93 K HN 0.687 nan 8.250 nan 0.000 0.457 94 R N -0.985 119.476 120.500 -0.066 0.000 2.566 94 R HA 0.549 4.889 4.340 0.000 0.000 0.271 94 R C -2.370 173.876 176.300 -0.090 0.000 1.071 94 R CA -0.744 55.321 56.100 -0.057 0.000 0.915 94 R CB 1.457 31.731 30.300 -0.043 0.000 1.228 94 R HN 0.209 nan 8.270 nan 0.000 0.449 95 L N 3.766 124.952 121.223 -0.061 0.000 2.555 95 L HA 0.472 4.812 4.340 0.000 0.000 0.264 95 L C -1.088 175.791 176.870 0.015 0.000 0.972 95 L CA 0.111 54.909 54.840 -0.069 0.000 0.876 95 L CB 1.767 43.775 42.059 -0.085 0.000 1.216 95 L HN 0.873 nan 8.230 nan 0.000 0.415 96 T N 0.708 115.305 114.554 0.073 0.000 2.724 96 T HA 0.751 5.101 4.350 0.000 0.000 0.274 96 T C 1.064 175.864 174.700 0.166 0.000 0.984 96 T CA -0.121 62.037 62.100 0.096 0.000 1.024 96 T CB 1.160 70.073 68.868 0.075 0.000 1.320 96 T HN 0.548 nan 8.240 nan 0.000 0.555 97 A N -0.056 122.832 122.820 0.113 0.000 2.019 97 A HA 0.033 4.353 4.320 0.000 0.000 0.219 97 A C 1.615 179.258 177.584 0.098 0.000 1.164 97 A CA 1.606 53.699 52.037 0.093 0.000 0.644 97 A CB -0.758 18.266 19.000 0.040 0.000 0.805 97 A HN 0.830 nan 8.150 nan 0.000 0.449 98 D N -1.582 118.902 120.400 0.141 0.000 2.479 98 D HA 0.191 4.831 4.640 0.000 0.000 0.216 98 D C -0.335 176.142 176.300 0.295 0.000 1.110 98 D CA 0.401 54.481 54.000 0.134 0.000 0.841 98 D CB 0.683 41.529 40.800 0.077 0.000 1.040 98 D HN 0.254 nan 8.370 nan 0.000 0.505 99 S N 0.491 116.411 115.700 0.366 0.000 2.549 99 S HA 0.580 5.050 4.470 0.000 0.000 0.280 99 S C -1.281 173.359 174.600 0.067 0.000 1.109 99 S CA -0.661 57.721 58.200 0.303 0.000 0.905 99 S CB 2.686 65.961 63.200 0.126 0.000 1.081 99 S HN 0.060 nan 8.310 nan 0.000 0.477 100 L N 2.915 124.034 121.223 -0.173 0.000 2.404 100 L HA 0.689 5.029 4.340 0.000 0.000 0.272 100 L C -1.644 175.098 176.870 -0.214 0.000 0.980 100 L CA -0.398 54.144 54.840 -0.496 0.000 0.836 100 L CB 1.447 42.736 42.059 -1.284 0.000 1.238 100 L HN 0.489 nan 8.230 nan 0.000 0.408 101 V N 6.439 126.253 119.914 -0.167 0.000 2.357 101 V HA 0.501 4.621 4.120 0.000 0.000 0.284 101 V C -0.049 175.970 176.094 -0.124 0.000 1.018 101 V CA -0.474 61.750 62.300 -0.127 0.000 0.841 101 V CB 1.433 33.204 31.823 -0.087 0.000 0.991 101 V HN 0.603 nan 8.190 nan 0.000 0.437 102 L N 4.040 125.189 121.223 -0.123 0.000 2.325 102 L HA 0.644 4.984 4.340 0.000 0.000 0.278 102 L C -0.337 176.489 176.870 -0.074 0.000 1.023 102 L CA -0.421 54.366 54.840 -0.089 0.000 0.811 102 L CB 1.933 43.954 42.059 -0.063 0.000 1.249 102 L HN 0.544 nan 8.230 nan 0.000 0.431 103 D N 2.473 122.843 120.400 -0.050 0.000 2.440 103 D HA 0.102 4.742 4.640 0.000 0.000 0.239 103 D C -1.092 175.193 176.300 -0.024 0.000 1.084 103 D CA -0.386 53.590 54.000 -0.040 0.000 0.843 103 D CB 1.346 42.126 40.800 -0.034 0.000 1.097 103 D HN 0.357 nan 8.370 nan 0.000 0.531 104 N N 3.388 122.074 118.700 -0.023 0.000 2.801 104 N HA 0.064 4.804 4.740 0.000 0.000 0.235 104 N C -0.413 175.089 175.510 -0.014 0.000 1.069 104 N CA -0.181 52.863 53.050 -0.011 0.000 0.946 104 N CB 0.333 38.816 38.487 -0.007 0.000 1.212 104 N HN 0.356 nan 8.380 nan 0.000 0.509 105 Q N 1.996 121.790 119.800 -0.009 0.000 2.439 105 Q HA -0.174 4.166 4.340 0.000 0.000 0.325 105 Q C 0.182 176.173 176.000 -0.014 0.000 1.372 105 Q CA 1.480 57.278 55.803 -0.009 0.000 0.909 105 Q CB -1.536 27.199 28.738 -0.006 0.000 1.167 105 Q HN 1.083 nan 8.270 nan 0.000 0.418 109 I N 3.552 124.018 120.570 -0.172 0.000 2.499 109 I HA 0.474 4.644 4.170 0.000 0.000 0.288 109 I C -1.080 174.804 176.117 -0.389 0.000 1.048 109 I CA -0.570 60.550 61.300 -0.300 0.000 1.062 109 I CB 1.169 38.967 38.000 -0.337 0.000 1.238 109 I HN 0.461 nan 8.210 nan 0.000 0.426 110 R N 6.516 126.803 120.500 -0.354 0.000 2.265 110 R HA 0.465 4.805 4.340 0.000 0.000 0.328 110 R C -1.679 174.485 176.300 -0.227 0.000 0.969 110 R CA -0.569 55.392 56.100 -0.232 0.000 0.832 110 R CB 1.318 31.552 30.300 -0.109 0.000 1.139 110 R HN 0.409 nan 8.270 nan 0.000 0.457 111 Y N 0.477 120.785 120.300 0.013 0.000 2.487 111 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 111 Y C 0.254 176.294 175.900 0.234 0.000 1.076 111 Y CA -0.986 57.186 58.100 0.120 0.000 1.115 111 Y CB 2.046 40.591 38.460 0.141 0.000 1.235 111 Y HN 0.588 nan 8.280 nan 0.000 0.468 112 A N 2.232 125.320 122.820 0.447 0.000 2.350 112 A HA 0.625 4.945 4.320 0.000 0.000 0.324 112 A C -0.875 176.849 177.584 0.234 0.000 1.118 112 A CA -1.042 51.186 52.037 0.318 0.000 0.783 112 A CB 0.956 20.051 19.000 0.158 0.000 1.236 112 A HN 0.712 nan 8.150 nan 0.000 0.457 113 K N 1.841 122.244 120.400 0.005 0.000 2.297 113 K HA 0.199 4.519 4.320 0.000 0.000 0.286 113 K C -0.229 176.190 176.600 -0.301 0.000 1.053 113 K CA -0.004 55.966 56.287 -0.528 0.000 0.940 113 K CB 0.378 32.336 32.500 -0.903 0.000 1.019 113 K HN 0.755 nan 8.250 nan 0.000 0.475 114 Q N 2.675 122.287 119.800 -0.314 0.000 2.281 114 Q HA 0.080 4.420 4.340 0.000 0.000 0.267 114 Q C 0.190 176.073 176.000 -0.196 0.000 1.053 114 Q CA -0.029 55.658 55.803 -0.194 0.000 0.905 114 Q CB 1.039 29.682 28.738 -0.159 0.000 1.195 114 Q HN 0.641 nan 8.270 nan 0.000 0.398 115 K N 0.000 120.320 120.400 -0.133 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.221 56.287 -0.111 0.000 0.838 115 K CB 0.000 32.455 32.500 -0.076 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543