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 1wnr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIKPLGDRVV VKRIXXXXXX XXXXXXXXXX XXXPQKGKVI AVGTGRVLEN DATA SEQUENCE GQRVPLEVKE GDIVVFAKYG GTEIEIDGEE YVILSERDLL AVLQ 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 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 I N 2.822 123.328 120.570 -0.107 0.000 2.354 2 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 2 I C -0.687 175.373 176.117 -0.094 0.000 0.989 2 I CA -0.416 60.815 61.300 -0.114 0.000 1.188 2 I CB 1.651 39.539 38.000 -0.187 0.000 1.342 2 I HN 0.290 nan 8.210 nan 0.000 0.457 3 K N 8.595 128.954 120.400 -0.068 0.000 2.404 3 K HA 0.469 4.789 4.320 -0.000 0.000 0.257 3 K C -2.539 174.029 176.600 -0.052 0.000 1.026 3 K CA -1.536 54.718 56.287 -0.055 0.000 0.951 3 K CB 1.201 33.677 32.500 -0.040 0.000 1.203 3 K HN 0.227 nan 8.250 nan 0.000 0.446 4 P HA 0.110 nan 4.420 nan 0.000 0.272 4 P C -0.845 176.433 177.300 -0.037 0.000 1.223 4 P CA -0.300 62.770 63.100 -0.050 0.000 0.784 4 P CB 0.694 32.360 31.700 -0.057 0.000 0.923 5 L N 1.477 122.682 121.223 -0.031 0.000 2.322 5 L HA 0.532 4.872 4.340 -0.000 0.000 0.279 5 L C 1.424 178.281 176.870 -0.021 0.000 1.036 5 L CA 0.003 54.829 54.840 -0.024 0.000 0.807 5 L CB 0.799 42.846 42.059 -0.019 0.000 1.226 5 L HN 0.754 nan 8.230 nan 0.000 0.433 6 G N 2.622 111.411 108.800 -0.018 0.000 2.591 6 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.298 6 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.298 6 G C 0.202 175.092 174.900 -0.017 0.000 1.195 6 G CA 0.585 45.675 45.100 -0.015 0.000 0.989 6 G HN 0.795 nan 8.290 nan 0.000 0.551 7 D N 1.465 121.856 120.400 -0.015 0.000 3.038 7 D HA 0.459 5.099 4.640 -0.000 0.000 0.243 7 D C 0.964 177.251 176.300 -0.021 0.000 1.245 7 D CA 0.172 54.163 54.000 -0.015 0.000 0.871 7 D CB -0.176 40.618 40.800 -0.010 0.000 1.089 7 D HN 0.475 nan 8.370 nan 0.000 0.464 8 R N -0.742 119.742 120.500 -0.027 0.000 2.912 8 R HA 0.746 5.086 4.340 -0.000 0.000 0.262 8 R C -1.057 175.215 176.300 -0.047 0.000 1.057 8 R CA -1.166 54.911 56.100 -0.038 0.000 0.981 8 R CB 2.083 32.359 30.300 -0.039 0.000 1.201 8 R HN 0.025 nan 8.270 nan 0.000 0.484 9 V N -2.047 117.829 119.914 -0.064 0.000 3.147 9 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 9 V C -1.104 174.934 176.094 -0.093 0.000 1.209 9 V CA -0.889 61.368 62.300 -0.072 0.000 1.023 9 V CB 2.153 33.936 31.823 -0.067 0.000 1.059 9 V HN 0.392 nan 8.190 nan 0.000 0.435 10 V N 3.064 122.920 119.914 -0.096 0.000 2.417 10 V HA 0.791 4.911 4.120 -0.000 0.000 0.291 10 V C 0.014 176.060 176.094 -0.080 0.000 1.024 10 V CA -0.137 62.097 62.300 -0.110 0.000 0.861 10 V CB 1.390 33.106 31.823 -0.180 0.000 0.985 10 V HN 1.312 nan 8.190 nan 0.000 0.436 11 V N 2.123 122.011 119.914 -0.044 0.000 2.876 11 V HA 0.783 4.903 4.120 -0.000 0.000 0.312 11 V C -0.701 175.483 176.094 0.150 0.000 1.085 11 V CA -1.227 61.083 62.300 0.016 0.000 0.945 11 V CB 2.028 33.812 31.823 -0.065 0.000 1.017 11 V HN 0.725 nan 8.190 nan 0.000 0.428 12 K N 3.402 123.921 120.400 0.198 0.000 2.248 12 K HA 0.447 4.767 4.320 -0.000 0.000 0.281 12 K C 0.206 176.892 176.600 0.144 0.000 1.054 12 K CA -0.303 56.111 56.287 0.212 0.000 0.903 12 K CB 0.886 33.505 32.500 0.198 0.000 1.077 12 K HN 0.920 nan 8.250 nan 0.000 0.474 13 R N 3.602 124.181 120.500 0.131 0.000 2.863 13 R HA 0.211 4.551 4.340 -0.000 0.000 0.273 13 R C -0.181 176.177 176.300 0.097 0.000 1.057 13 R CA 0.071 56.272 56.100 0.170 0.000 1.191 13 R CB 0.384 30.778 30.300 0.156 0.000 1.104 13 R HN 0.683 nan 8.270 nan 0.000 0.519 35 Q N 0.865 120.310 119.800 -0.591 0.000 2.413 35 Q HA 0.565 4.905 4.340 -0.000 0.000 0.276 35 Q C -0.896 174.660 176.000 -0.739 0.000 1.099 35 Q CA -0.704 54.604 55.803 -0.825 0.000 0.814 35 Q CB 3.297 31.129 28.738 -1.510 0.000 1.379 35 Q HN 0.365 nan 8.270 nan 0.000 0.436 36 K N 0.241 120.419 120.400 -0.370 0.000 2.270 36 K HA 0.818 5.138 4.320 -0.000 0.000 0.255 36 K C -0.389 176.289 176.600 0.129 0.000 0.936 36 K CA -0.679 55.557 56.287 -0.084 0.000 0.809 36 K CB 2.069 34.541 32.500 -0.046 0.000 1.131 36 K HN 0.745 nan 8.250 nan 0.000 0.427 37 G N 1.408 110.382 108.800 0.291 0.000 2.704 37 G HA2 0.329 4.289 3.960 -0.000 0.000 0.293 37 G HA3 0.329 4.289 3.960 -0.000 0.000 0.293 37 G C -1.727 173.276 174.900 0.172 0.000 1.421 37 G CA -0.648 44.632 45.100 0.299 0.000 0.870 37 G HN 0.403 nan 8.290 nan 0.000 0.492 38 K N 0.998 121.471 120.400 0.123 0.000 2.213 38 K HA 0.507 4.827 4.320 -0.000 0.000 0.270 38 K C -0.242 176.396 176.600 0.063 0.000 1.002 38 K CA -0.556 55.781 56.287 0.083 0.000 0.868 38 K CB 1.481 34.024 32.500 0.072 0.000 1.093 38 K HN 0.202 nan 8.250 nan 0.000 0.454 39 V N 7.628 127.566 119.914 0.040 0.000 2.421 39 V HA -0.017 4.103 4.120 -0.000 0.000 0.271 39 V C 1.289 177.384 176.094 0.002 0.000 1.031 39 V CA 0.269 62.575 62.300 0.010 0.000 1.032 39 V CB -0.045 31.780 31.823 0.004 0.000 1.009 39 V HN 0.801 nan 8.190 nan 0.000 0.477 40 I N 2.368 122.929 120.570 -0.016 0.000 3.854 40 I HA 0.655 4.825 4.170 -0.000 0.000 0.312 40 I C 0.707 176.783 176.117 -0.068 0.000 1.273 40 I CA 0.305 61.584 61.300 -0.035 0.000 1.298 40 I CB 0.481 38.454 38.000 -0.046 0.000 1.071 40 I HN 0.540 nan 8.210 nan 0.000 0.428 41 A N 1.496 124.270 122.820 -0.076 0.000 2.540 41 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 41 A C -0.905 176.642 177.584 -0.063 0.000 1.056 41 A CA -0.269 51.721 52.037 -0.078 0.000 0.700 41 A CB 1.632 20.564 19.000 -0.112 0.000 1.280 41 A HN 0.391 nan 8.150 nan 0.000 0.398 42 V N 0.368 120.253 119.914 -0.049 0.000 2.656 42 V HA 0.971 5.091 4.120 -0.000 0.000 0.307 42 V C 0.526 176.598 176.094 -0.037 0.000 1.051 42 V CA 0.132 62.408 62.300 -0.040 0.000 0.893 42 V CB 1.186 32.992 31.823 -0.029 0.000 0.999 42 V HN 1.670 nan 8.190 nan 0.000 0.426 43 G N 2.288 111.067 108.800 -0.035 0.000 2.525 43 G HA2 0.390 4.350 3.960 -0.000 0.000 0.276 43 G HA3 0.390 4.350 3.960 -0.000 0.000 0.276 43 G C 0.908 175.795 174.900 -0.023 0.000 1.388 43 G CA 0.245 45.327 45.100 -0.030 0.000 1.050 43 G HN 1.496 nan 8.290 nan 0.000 0.520 44 T N -3.039 111.504 114.554 -0.019 0.000 3.100 44 T HA 0.443 4.793 4.350 -0.000 0.000 0.253 44 T C 1.239 175.932 174.700 -0.013 0.000 1.118 44 T CA 0.963 63.054 62.100 -0.015 0.000 1.058 44 T CB -0.452 68.408 68.868 -0.014 0.000 0.953 44 T HN 2.253 nan 8.240 nan 0.000 0.515 45 G N 1.639 110.431 108.800 -0.013 0.000 2.757 45 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.638 45 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.638 45 G C -0.550 174.344 174.900 -0.009 0.000 1.344 45 G CA -0.565 44.529 45.100 -0.011 0.000 0.855 45 G HN 0.713 nan 8.290 nan 0.000 0.537 46 R N -0.715 119.781 120.500 -0.007 0.000 2.594 46 R HA 0.520 4.860 4.340 -0.000 0.000 0.272 46 R C -0.037 176.260 176.300 -0.004 0.000 1.074 46 R CA -0.391 55.706 56.100 -0.005 0.000 1.105 46 R CB 0.663 30.961 30.300 -0.003 0.000 1.008 46 R HN 0.619 nan 8.270 nan 0.000 0.472 47 V N 5.851 125.762 119.914 -0.004 0.000 2.435 47 V HA 0.321 4.441 4.120 -0.000 0.000 0.290 47 V C 0.450 176.543 176.094 -0.002 0.000 1.030 47 V CA -0.710 61.588 62.300 -0.003 0.000 0.881 47 V CB 1.389 33.210 31.823 -0.004 0.000 0.983 47 V HN 0.667 nan 8.190 nan 0.000 0.445 48 L N 2.413 123.635 121.223 -0.002 0.000 2.400 48 L HA 0.495 4.835 4.340 -0.000 0.000 0.264 48 L C 1.411 178.280 176.870 -0.001 0.000 1.061 48 L CA -0.728 54.111 54.840 -0.001 0.000 0.799 48 L CB 0.713 42.772 42.059 -0.001 0.000 1.240 48 L HN 0.526 nan 8.230 nan 0.000 0.461 49 E N 1.143 121.343 120.200 -0.001 0.000 2.338 49 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 49 E C 1.167 177.767 176.600 -0.001 0.000 1.007 49 E CA 0.710 57.110 56.400 -0.001 0.000 0.849 49 E CB -0.231 29.468 29.700 -0.000 0.000 0.774 49 E HN 0.593 nan 8.360 nan 0.000 0.506 50 N N -0.404 118.295 118.700 -0.001 0.000 2.398 50 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 50 N C 1.275 176.784 175.510 -0.001 0.000 1.122 50 N CA 0.953 54.003 53.050 -0.001 0.000 0.866 50 N CB 0.623 39.110 38.487 -0.001 0.000 0.970 50 N HN 0.142 nan 8.380 nan 0.000 0.462 51 G N 0.018 108.817 108.800 -0.001 0.000 2.268 51 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.240 51 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.240 51 G C -0.080 174.819 174.900 -0.002 0.000 1.010 51 G CA 0.104 45.203 45.100 -0.002 0.000 0.618 51 G HN 0.494 nan 8.290 nan 0.000 0.516 52 Q N 0.290 120.089 119.800 -0.002 0.000 2.428 52 Q HA 0.370 4.710 4.340 -0.000 0.000 0.276 52 Q C 0.563 176.561 176.000 -0.003 0.000 1.059 52 Q CA 0.299 56.101 55.803 -0.002 0.000 0.923 52 Q CB 0.530 29.267 28.738 -0.002 0.000 1.283 52 Q HN 0.438 nan 8.270 nan 0.000 0.447 53 R N 1.730 122.229 120.500 -0.003 0.000 2.320 53 R HA 0.296 4.636 4.340 -0.000 0.000 0.319 53 R C -1.385 174.913 176.300 -0.004 0.000 0.969 53 R CA -0.431 55.666 56.100 -0.004 0.000 0.857 53 R CB 0.788 31.085 30.300 -0.005 0.000 1.160 53 R HN 0.399 nan 8.270 nan 0.000 0.491 54 V N 7.150 127.062 119.914 -0.003 0.000 2.470 54 V HA 0.188 4.308 4.120 -0.000 0.000 0.276 54 V C -1.946 174.145 176.094 -0.004 0.000 1.040 54 V CA -1.430 60.868 62.300 -0.003 0.000 1.008 54 V CB 0.895 32.716 31.823 -0.002 0.000 0.990 54 V HN 0.745 nan 8.190 nan 0.000 0.477 55 P HA 0.246 nan 4.420 nan 0.000 0.275 55 P C -0.074 177.223 177.300 -0.005 0.000 1.228 55 P CA -0.452 62.645 63.100 -0.005 0.000 0.786 55 P CB 0.550 32.247 31.700 -0.005 0.000 0.927 56 L N 1.946 123.165 121.223 -0.007 0.000 2.483 56 L HA -0.005 4.335 4.340 -0.000 0.000 0.276 56 L C 1.571 178.439 176.870 -0.003 0.000 1.213 56 L CA 0.520 55.356 54.840 -0.007 0.000 0.843 56 L CB 0.086 42.139 42.059 -0.011 0.000 1.107 56 L HN 0.541 nan 8.230 nan 0.000 0.487 57 E N 1.496 121.695 120.200 -0.001 0.000 2.437 57 E HA 0.094 4.444 4.350 -0.000 0.000 0.189 57 E C -0.764 175.838 176.600 0.004 0.000 1.054 57 E CA -0.156 56.245 56.400 0.002 0.000 0.874 57 E CB 0.430 30.133 29.700 0.005 0.000 1.011 57 E HN 0.436 nan 8.360 nan 0.000 0.474 58 V N -1.339 118.576 119.914 0.002 0.000 2.925 58 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 58 V C -0.734 175.360 176.094 -0.001 0.000 1.104 58 V CA -1.191 61.111 62.300 0.003 0.000 0.954 58 V CB 1.817 33.644 31.823 0.007 0.000 1.022 58 V HN 0.098 nan 8.190 nan 0.000 0.427 59 K N 1.332 121.732 120.400 0.001 0.000 2.306 59 K HA 0.678 4.998 4.320 -0.000 0.000 0.236 59 K C -0.500 176.098 176.600 -0.002 0.000 1.013 59 K CA -0.836 55.449 56.287 -0.003 0.000 0.857 59 K CB 2.103 34.602 32.500 -0.002 0.000 1.214 59 K HN 0.727 nan 8.250 nan 0.000 0.449 60 E N -0.298 119.898 120.200 -0.006 0.000 2.413 60 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 60 E C 0.525 177.127 176.600 0.003 0.000 1.015 60 E CA 1.164 57.560 56.400 -0.005 0.000 0.916 60 E CB 0.520 30.214 29.700 -0.011 0.000 0.947 60 E HN 0.899 nan 8.360 nan 0.000 0.440 61 G N 3.182 111.988 108.800 0.009 0.000 2.659 61 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.212 61 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.212 61 G C -0.201 174.711 174.900 0.021 0.000 1.226 61 G CA -0.072 45.037 45.100 0.015 0.000 0.739 61 G HN 0.617 nan 8.290 nan 0.000 0.528 62 D N 1.960 122.371 120.400 0.019 0.000 2.667 62 D HA 0.300 4.940 4.640 -0.000 0.000 0.226 62 D C 0.779 177.101 176.300 0.037 0.000 1.137 62 D CA 0.585 54.600 54.000 0.024 0.000 0.855 62 D CB 0.455 41.267 40.800 0.022 0.000 1.194 62 D HN 0.314 nan 8.370 nan 0.000 0.492 63 I N 2.828 123.422 120.570 0.040 0.000 2.312 63 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 63 I C 0.337 176.493 176.117 0.066 0.000 1.008 63 I CA -0.718 60.615 61.300 0.055 0.000 1.226 63 I CB 0.583 38.608 38.000 0.041 0.000 1.371 63 I HN 0.115 nan 8.210 nan 0.000 0.468 64 V N 5.454 125.432 119.914 0.106 0.000 2.850 64 V HA 0.726 4.846 4.120 -0.000 0.000 0.315 64 V C -0.171 176.027 176.094 0.174 0.000 1.064 64 V CA -0.752 61.626 62.300 0.131 0.000 0.979 64 V CB 2.185 34.095 31.823 0.145 0.000 1.039 64 V HN 0.330 nan 8.190 nan 0.000 0.452 65 V N 3.872 123.863 119.914 0.129 0.000 2.417 65 V HA 0.678 4.798 4.120 -0.000 0.000 0.291 65 V C -0.313 175.855 176.094 0.124 0.000 1.024 65 V CA -0.212 62.108 62.300 0.034 0.000 0.861 65 V CB 0.878 32.690 31.823 -0.017 0.000 0.985 65 V HN 0.949 nan 8.190 nan 0.000 0.436 66 F N 2.206 122.149 119.950 -0.012 0.000 2.640 66 F HA 0.950 5.477 4.527 -0.000 0.000 0.324 66 F C 0.255 176.043 175.800 -0.021 0.000 1.077 66 F CA -1.580 56.415 58.000 -0.010 0.000 0.965 66 F CB 1.184 40.184 39.000 -0.001 0.000 1.351 66 F HN 0.552 nan 8.300 nan 0.000 0.487 67 A N 1.935 124.860 122.820 0.176 0.000 2.511 67 A HA 0.205 4.525 4.320 -0.000 0.000 0.242 67 A C 0.309 177.912 177.584 0.031 0.000 1.069 67 A CA -0.421 51.655 52.037 0.065 0.000 0.763 67 A CB -0.052 19.011 19.000 0.105 0.000 1.001 67 A HN 0.839 nan 8.150 nan 0.000 0.498 68 K N 1.633 121.955 120.400 -0.130 0.000 2.414 68 K HA 0.116 4.436 4.320 -0.000 0.000 0.272 68 K C -0.456 176.076 176.600 -0.114 0.000 0.993 68 K CA 0.418 56.530 56.287 -0.291 0.000 0.964 68 K CB -0.093 32.091 32.500 -0.526 0.000 0.925 68 K HN 0.777 nan 8.250 nan 0.000 0.487 69 Y N -1.548 118.797 120.300 0.076 0.000 4.851 69 Y HA -0.305 4.245 4.550 -0.000 0.000 0.235 69 Y C 0.820 176.777 175.900 0.095 0.000 0.998 69 Y CA 0.018 58.163 58.100 0.075 0.000 1.980 69 Y CB -1.786 36.700 38.460 0.044 0.000 1.561 69 Y HN 0.752 nan 8.280 nan 0.000 0.585 70 G N 0.330 109.284 108.800 0.257 0.000 2.451 70 G HA2 0.560 4.520 3.960 -0.000 0.000 0.303 70 G HA3 0.560 4.520 3.960 -0.000 0.000 0.303 70 G C 0.503 175.496 174.900 0.153 0.000 1.166 70 G CA 0.365 45.586 45.100 0.201 0.000 0.884 70 G HN 1.003 nan 8.290 nan 0.000 0.514 71 G N -0.664 108.180 108.800 0.074 0.000 2.828 71 G HA2 0.132 4.092 3.960 -0.000 0.000 0.463 71 G HA3 0.132 4.092 3.960 -0.000 0.000 0.463 71 G C -0.194 174.726 174.900 0.032 0.000 1.394 71 G CA -0.087 45.021 45.100 0.013 0.000 0.862 71 G HN 1.237 nan 8.290 nan 0.000 0.540 72 T N 1.680 116.239 114.554 0.008 0.000 2.792 72 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 72 T C -0.089 174.628 174.700 0.029 0.000 0.990 72 T CA -0.641 61.473 62.100 0.023 0.000 0.960 72 T CB 1.727 70.603 68.868 0.014 0.000 0.939 72 T HN 0.548 nan 8.240 nan 0.000 0.439 73 E N 2.007 122.234 120.200 0.045 0.000 2.344 73 E HA 0.309 4.659 4.350 -0.000 0.000 0.270 73 E C -0.664 175.966 176.600 0.050 0.000 1.021 73 E CA -0.272 56.159 56.400 0.052 0.000 0.887 73 E CB 1.346 31.078 29.700 0.053 0.000 0.997 73 E HN 0.410 nan 8.360 nan 0.000 0.429 74 I N 2.139 122.751 120.570 0.070 0.000 2.534 74 I HA 0.119 4.289 4.170 -0.000 0.000 0.286 74 I C -0.778 175.401 176.117 0.103 0.000 1.094 74 I CA -0.449 60.900 61.300 0.081 0.000 1.055 74 I CB 1.762 39.815 38.000 0.089 0.000 1.225 74 I HN 0.373 nan 8.210 nan 0.000 0.435 75 E N 7.612 127.850 120.200 0.062 0.000 2.197 75 E HA 0.639 4.989 4.350 -0.000 0.000 0.281 75 E C -1.337 175.309 176.600 0.075 0.000 0.995 75 E CA -0.453 55.970 56.400 0.039 0.000 0.808 75 E CB 0.995 30.699 29.700 0.007 0.000 1.093 75 E HN 0.643 nan 8.360 nan 0.000 0.394 76 I N 4.454 125.087 120.570 0.106 0.000 2.529 76 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 76 I C -1.026 175.156 176.117 0.107 0.000 1.088 76 I CA -0.565 60.812 61.300 0.127 0.000 1.062 76 I CB 1.736 39.853 38.000 0.196 0.000 1.218 76 I HN 0.677 nan 8.210 nan 0.000 0.442 77 D N 5.218 125.654 120.400 0.059 0.000 2.716 77 D HA -0.170 4.470 4.640 -0.000 0.000 0.239 77 D C 1.154 177.464 176.300 0.016 0.000 1.125 77 D CA 1.408 55.432 54.000 0.041 0.000 0.681 77 D CB -0.829 40.006 40.800 0.059 0.000 1.070 77 D HN 1.157 nan 8.370 nan 0.000 0.432 78 G N -0.542 108.257 108.800 -0.002 0.000 2.322 78 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.264 78 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.264 78 G C 0.182 175.036 174.900 -0.076 0.000 0.992 78 G CA 0.826 45.909 45.100 -0.028 0.000 0.624 78 G HN 0.431 nan 8.290 nan 0.000 0.543 79 E N 1.483 121.621 120.200 -0.103 0.000 2.259 79 E HA 0.436 4.786 4.350 -0.000 0.000 0.281 79 E C 0.231 176.560 176.600 -0.453 0.000 1.027 79 E CA -0.117 56.106 56.400 -0.296 0.000 0.838 79 E CB 1.023 30.544 29.700 -0.297 0.000 1.066 79 E HN 0.619 nan 8.360 nan 0.000 0.401 80 E N 2.388 122.287 120.200 -0.501 0.000 2.175 80 E HA 0.364 4.714 4.350 -0.000 0.000 0.278 80 E C -0.782 175.492 176.600 -0.544 0.000 0.969 80 E CA -0.396 55.787 56.400 -0.363 0.000 0.796 80 E CB 1.036 30.641 29.700 -0.157 0.000 1.104 80 E HN 0.375 nan 8.360 nan 0.000 0.395 81 Y N 0.116 120.419 120.300 0.005 0.000 2.698 81 Y HA 0.572 5.122 4.550 -0.000 0.000 0.332 81 Y C -0.401 175.487 175.900 -0.019 0.000 1.119 81 Y CA -1.112 56.983 58.100 -0.007 0.000 1.109 81 Y CB 1.556 40.005 38.460 -0.018 0.000 1.308 81 Y HN 0.143 nan 8.280 nan 0.000 0.499 82 V N 2.451 122.445 119.914 0.134 0.000 2.569 82 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 82 V C -0.646 175.406 176.094 -0.071 0.000 1.044 82 V CA -0.846 61.454 62.300 0.001 0.000 0.874 82 V CB 1.671 33.443 31.823 -0.086 0.000 1.002 82 V HN 0.513 nan 8.190 nan 0.000 0.424 83 I N 5.843 126.381 120.570 -0.053 0.000 2.395 83 I HA 0.477 4.647 4.170 -0.000 0.000 0.289 83 I C -0.516 175.536 176.117 -0.108 0.000 1.023 83 I CA -0.066 61.190 61.300 -0.074 0.000 1.350 83 I CB 1.075 39.051 38.000 -0.040 0.000 1.409 83 I HN 0.394 nan 8.210 nan 0.000 0.507 84 L N 4.717 125.859 121.223 -0.135 0.000 2.350 84 L HA 0.455 4.795 4.340 -0.000 0.000 0.260 84 L C -0.146 176.674 176.870 -0.082 0.000 1.015 84 L CA -0.594 54.164 54.840 -0.137 0.000 0.821 84 L CB 2.180 44.087 42.059 -0.254 0.000 1.370 84 L HN 0.513 nan 8.230 nan 0.000 0.416 85 S N -0.327 115.343 115.700 -0.051 0.000 2.541 85 S HA 0.164 4.634 4.470 -0.000 0.000 0.283 85 S C 0.875 175.462 174.600 -0.021 0.000 1.196 85 S CA -0.354 57.829 58.200 -0.028 0.000 1.062 85 S CB 1.350 64.543 63.200 -0.012 0.000 1.009 85 S HN 0.772 nan 8.310 nan 0.000 0.502 86 E N 3.162 123.353 120.200 -0.016 0.000 2.114 86 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 86 E C 1.947 178.551 176.600 0.007 0.000 1.008 86 E CA 1.757 58.153 56.400 -0.006 0.000 0.810 86 E CB -0.189 29.508 29.700 -0.005 0.000 0.739 86 E HN 0.820 nan 8.360 nan 0.000 0.456 87 R N -0.133 120.373 120.500 0.009 0.000 2.293 87 R HA -0.105 4.235 4.340 -0.000 0.000 0.219 87 R C 0.686 177.004 176.300 0.030 0.000 1.091 87 R CA 1.632 57.742 56.100 0.017 0.000 1.004 87 R CB -0.100 30.209 30.300 0.015 0.000 0.865 87 R HN 0.095 nan 8.270 nan 0.000 0.469 88 D N 0.585 121.004 120.400 0.032 0.000 2.339 88 D HA 0.164 4.804 4.640 -0.000 0.000 0.217 88 D C -0.160 176.198 176.300 0.097 0.000 1.050 88 D CA 0.257 54.293 54.000 0.061 0.000 0.856 88 D CB 0.290 41.123 40.800 0.055 0.000 0.922 88 D HN 0.149 nan 8.370 nan 0.000 0.518 89 L N 1.398 122.663 121.223 0.070 0.000 2.283 89 L HA 0.132 4.472 4.340 -0.000 0.000 0.287 89 L C 0.721 177.635 176.870 0.074 0.000 1.073 89 L CA -0.565 54.330 54.840 0.091 0.000 0.822 89 L CB 1.155 43.246 42.059 0.053 0.000 1.186 89 L HN -0.091 nan 8.230 nan 0.000 0.436 90 L N 3.392 124.666 121.223 0.085 0.000 2.049 90 L HA 0.215 4.555 4.340 -0.000 0.000 0.203 90 L C 0.933 177.826 176.870 0.038 0.000 1.074 90 L CA 1.163 56.033 54.840 0.051 0.000 0.749 90 L CB -0.757 41.325 42.059 0.037 0.000 0.907 90 L HN 0.763 nan 8.230 nan 0.000 0.439 91 A N -2.116 120.730 122.820 0.043 0.000 2.581 91 A HA 0.668 4.988 4.320 -0.000 0.000 0.290 91 A C -1.556 176.051 177.584 0.038 0.000 1.119 91 A CA -0.480 51.576 52.037 0.032 0.000 0.670 91 A CB 1.052 20.063 19.000 0.018 0.000 1.280 91 A HN -0.240 nan 8.150 nan 0.000 0.425 92 V N 1.001 120.932 119.914 0.028 0.000 2.459 92 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 92 V C -0.492 175.615 176.094 0.021 0.000 1.029 92 V CA -0.337 61.980 62.300 0.029 0.000 0.874 92 V CB 1.372 33.209 31.823 0.024 0.000 0.985 92 V HN 0.652 nan 8.190 nan 0.000 0.438 93 L N 6.531 127.767 121.223 0.022 0.000 2.257 93 L HA 0.560 4.900 4.340 -0.000 0.000 0.290 93 L C 0.193 177.071 176.870 0.013 0.000 1.044 93 L CA -0.036 54.812 54.840 0.013 0.000 0.810 93 L CB 0.881 42.946 42.059 0.010 0.000 1.193 93 L HN 0.829 nan 8.230 nan 0.000 0.425 94 Q N 0.000 119.806 119.800 0.009 0.000 2.315 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 94 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 94 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481