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 3f7y_1_C DATA FIRST_RESID 27 DATA SEQUENCE RAAGAATVLL VIVLLAGSYL AVLAERGAPG AQLITYPRAL WWSVETATTV DATA SEQUENCE GYGDLYPVTL WGRCVAVVVM VAGITSFGLV TAALATWF 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 27 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.292 176.300 -0.013 0.000 0.893 27 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 27 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 28 A N 0.155 122.967 122.820 -0.013 0.000 2.324 28 A HA 0.586 4.906 4.320 -0.000 0.000 0.240 28 A C 1.997 179.568 177.584 -0.021 0.000 1.347 28 A CA 0.867 52.894 52.037 -0.016 0.000 1.036 28 A CB -0.616 18.376 19.000 -0.013 0.000 0.917 28 A HN 1.561 nan 8.150 nan 0.000 0.519 29 A N -0.207 122.599 122.820 -0.025 0.000 1.897 29 A HA 0.184 4.504 4.320 -0.000 0.000 0.215 29 A C 2.256 179.811 177.584 -0.047 0.000 1.181 29 A CA 1.407 53.422 52.037 -0.035 0.000 0.620 29 A CB -1.008 17.972 19.000 -0.034 0.000 0.821 29 A HN 0.819 nan 8.150 nan 0.000 0.443 30 G N -0.355 108.421 108.800 -0.041 0.000 2.516 30 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.221 30 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.221 30 G C 1.524 176.398 174.900 -0.044 0.000 1.107 30 G CA 1.313 46.387 45.100 -0.044 0.000 0.747 30 G HN 0.779 nan 8.290 nan 0.000 0.567 31 A N 0.719 123.516 122.820 -0.037 0.000 1.972 31 A HA 0.333 4.653 4.320 -0.000 0.000 0.219 31 A C 2.716 180.275 177.584 -0.041 0.000 1.169 31 A CA 2.066 54.083 52.037 -0.033 0.000 0.635 31 A CB -0.438 18.547 19.000 -0.025 0.000 0.810 31 A HN 0.680 nan 8.150 nan 0.000 0.446 32 A N -1.195 121.592 122.820 -0.055 0.000 1.903 32 A HA 0.253 4.573 4.320 -0.000 0.000 0.213 32 A C 2.426 179.952 177.584 -0.096 0.000 1.185 32 A CA 2.073 54.068 52.037 -0.070 0.000 0.628 32 A CB -1.483 17.468 19.000 -0.082 0.000 0.830 32 A HN 0.606 nan 8.150 nan 0.000 0.446 33 T N -0.009 114.479 114.554 -0.110 0.000 2.665 33 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 33 T C 2.081 176.733 174.700 -0.081 0.000 1.035 33 T CA 3.469 65.496 62.100 -0.122 0.000 1.151 33 T CB -1.269 67.537 68.868 -0.103 0.000 0.862 33 T HN 0.844 nan 8.240 nan 0.000 0.438 34 V N 1.934 121.813 119.914 -0.058 0.000 2.214 34 V HA 0.184 4.304 4.120 -0.000 0.000 0.245 34 V C 3.412 179.485 176.094 -0.036 0.000 1.047 34 V CA 4.085 66.361 62.300 -0.040 0.000 0.998 34 V CB -1.503 30.302 31.823 -0.031 0.000 0.633 34 V HN 0.835 nan 8.190 nan 0.000 0.446 35 L N -0.397 120.805 121.223 -0.034 0.000 2.010 35 L HA -0.118 4.222 4.340 -0.000 0.000 0.219 35 L C 3.090 179.946 176.870 -0.024 0.000 1.077 35 L CA 4.977 59.802 54.840 -0.025 0.000 0.773 35 L CB -2.047 39.998 42.059 -0.023 0.000 0.892 35 L HN 1.324 nan 8.230 nan 0.000 0.436 36 L N -1.615 119.582 121.223 -0.043 0.000 1.976 36 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 36 L C 2.832 179.688 176.870 -0.022 0.000 1.071 36 L CA 2.581 57.397 54.840 -0.040 0.000 0.746 36 L CB -1.692 40.313 42.059 -0.090 0.000 0.890 36 L HN 0.471 nan 8.230 nan 0.000 0.432 37 V N -0.562 119.332 119.914 -0.032 0.000 2.527 37 V HA -0.348 3.772 4.120 -0.000 0.000 0.255 37 V C 2.495 178.593 176.094 0.006 0.000 1.081 37 V CA 2.560 64.853 62.300 -0.011 0.000 1.092 37 V CB -0.389 31.424 31.823 -0.016 0.000 0.673 37 V HN 0.662 nan 8.190 nan 0.000 0.470 38 I N -1.274 119.296 120.570 0.001 0.000 2.277 38 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 38 I C 2.260 178.393 176.117 0.027 0.000 1.094 38 I CA 1.114 62.418 61.300 0.007 0.000 1.393 38 I CB -0.410 37.589 38.000 -0.001 0.000 1.078 38 I HN 0.134 nan 8.210 nan 0.000 0.417 39 V N 1.355 121.286 119.914 0.028 0.000 2.392 39 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 39 V C 2.414 178.550 176.094 0.070 0.000 1.059 39 V CA 1.604 63.933 62.300 0.048 0.000 1.051 39 V CB -0.725 31.119 31.823 0.034 0.000 0.658 39 V HN 0.374 nan 8.190 nan 0.000 0.455 40 L N -0.813 120.443 121.223 0.055 0.000 2.017 40 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 40 L C 2.427 179.370 176.870 0.122 0.000 1.073 40 L CA 1.624 56.508 54.840 0.074 0.000 0.745 40 L CB -0.534 41.559 42.059 0.055 0.000 0.894 40 L HN 0.302 nan 8.230 nan 0.000 0.432 41 L N -0.633 120.648 121.223 0.097 0.000 2.023 41 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 41 L C 2.913 179.864 176.870 0.134 0.000 1.073 41 L CA 1.073 55.975 54.840 0.104 0.000 0.745 41 L CB -0.835 41.253 42.059 0.047 0.000 0.900 41 L HN 0.182 nan 8.230 nan 0.000 0.435 42 A N 0.722 123.604 122.820 0.102 0.000 1.869 42 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 42 A C 2.401 180.115 177.584 0.217 0.000 1.203 42 A CA 2.265 54.377 52.037 0.124 0.000 0.638 42 A CB -1.639 17.414 19.000 0.089 0.000 0.831 42 A HN 0.446 nan 8.150 nan 0.000 0.450 43 G N -0.727 108.199 108.800 0.211 0.000 2.586 43 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 43 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 43 G C 1.806 176.915 174.900 0.349 0.000 1.216 43 G CA 1.623 46.895 45.100 0.288 0.000 0.786 43 G HN 0.538 nan 8.290 nan 0.000 0.583 44 S N -0.258 115.656 115.700 0.356 0.000 2.423 44 S HA -0.209 4.261 4.470 -0.000 0.000 0.238 44 S C 1.886 176.701 174.600 0.359 0.000 1.028 44 S CA 1.607 60.026 58.200 0.365 0.000 1.000 44 S CB -0.390 63.011 63.200 0.335 0.000 0.797 44 S HN 0.587 nan 8.310 nan 0.000 0.487 45 Y N 1.874 122.297 120.300 0.204 0.000 2.206 45 Y HA 0.083 4.633 4.550 -0.000 0.000 0.292 45 Y C 1.797 177.808 175.900 0.184 0.000 1.123 45 Y CA 1.048 59.268 58.100 0.201 0.000 1.142 45 Y CB -0.301 38.197 38.460 0.063 0.000 1.006 45 Y HN 0.122 nan 8.280 nan 0.000 0.518 46 L N -0.063 121.266 121.223 0.176 0.000 2.072 46 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 46 L C 2.827 179.699 176.870 0.003 0.000 1.079 46 L CA 0.942 55.807 54.840 0.041 0.000 0.752 46 L CB -1.237 40.914 42.059 0.153 0.000 0.906 46 L HN 0.290 nan 8.230 nan 0.000 0.436 47 A N 0.296 123.152 122.820 0.061 0.000 1.903 47 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 47 A C 2.342 179.835 177.584 -0.152 0.000 1.191 47 A CA 2.361 54.355 52.037 -0.071 0.000 0.638 47 A CB -0.994 17.929 19.000 -0.129 0.000 0.823 47 A HN 0.223 nan 8.150 nan 0.000 0.451 48 V N -0.799 119.044 119.914 -0.118 0.000 2.548 48 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 48 V C 2.396 178.378 176.094 -0.187 0.000 1.055 48 V CA 1.658 63.842 62.300 -0.192 0.000 1.065 48 V CB -0.484 31.172 31.823 -0.279 0.000 0.681 48 V HN 0.560 nan 8.190 nan 0.000 0.462 49 L N 0.718 121.831 121.223 -0.183 0.000 2.109 49 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 49 L C 2.394 179.199 176.870 -0.109 0.000 1.086 49 L CA 2.209 56.938 54.840 -0.185 0.000 0.760 49 L CB -0.839 41.050 42.059 -0.284 0.000 0.910 49 L HN 0.205 nan 8.230 nan 0.000 0.437 50 A N -1.080 121.700 122.820 -0.065 0.000 1.897 50 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 50 A C 2.143 179.728 177.584 0.001 0.000 1.181 50 A CA 1.261 53.309 52.037 0.018 0.000 0.620 50 A CB -0.449 18.618 19.000 0.112 0.000 0.821 50 A HN 0.451 nan 8.150 nan 0.000 0.443 51 E N 0.367 120.527 120.200 -0.066 0.000 2.072 51 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 51 E C 0.896 177.442 176.600 -0.090 0.000 0.985 51 E CA 0.331 56.674 56.400 -0.095 0.000 0.801 51 E CB -0.223 29.372 29.700 -0.175 0.000 0.750 51 E HN 0.514 nan 8.360 nan 0.000 0.452 52 R N -0.825 119.612 120.500 -0.104 0.000 2.861 52 R HA 0.118 4.458 4.340 -0.000 0.000 0.268 52 R C 1.276 177.541 176.300 -0.058 0.000 1.027 52 R CA 0.851 56.894 56.100 -0.094 0.000 1.163 52 R CB 0.152 30.386 30.300 -0.109 0.000 1.060 52 R HN 0.316 nan 8.270 nan 0.000 0.483 53 G N 0.004 108.774 108.800 -0.050 0.000 2.363 53 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.238 53 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.238 53 G C 0.037 174.923 174.900 -0.023 0.000 1.062 53 G CA 0.061 45.143 45.100 -0.030 0.000 0.629 53 G HN 0.843 nan 8.290 nan 0.000 0.514 54 A N 1.877 124.681 122.820 -0.028 0.000 2.415 54 A HA 0.676 4.996 4.320 -0.000 0.000 0.309 54 A C -1.813 175.752 177.584 -0.033 0.000 1.356 54 A CA -0.901 51.122 52.037 -0.022 0.000 0.998 54 A CB 0.148 19.136 19.000 -0.020 0.000 1.145 54 A HN 0.204 nan 8.150 nan 0.000 0.545 55 P HA 0.183 nan 4.420 nan 0.000 0.256 55 P C 1.149 178.430 177.300 -0.030 0.000 1.173 55 P CA 2.020 65.104 63.100 -0.027 0.000 0.768 55 P CB 0.447 32.136 31.700 -0.018 0.000 0.758 56 G N 2.319 111.095 108.800 -0.042 0.000 2.213 56 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.226 56 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.226 56 G C 0.440 175.295 174.900 -0.075 0.000 0.992 56 G CA -0.115 44.958 45.100 -0.047 0.000 0.632 56 G HN 0.838 nan 8.290 nan 0.000 0.511 57 A N 0.059 122.827 122.820 -0.086 0.000 2.462 57 A HA 0.628 4.948 4.320 -0.000 0.000 0.243 57 A C 1.074 178.567 177.584 -0.153 0.000 1.076 57 A CA 1.218 53.177 52.037 -0.130 0.000 0.773 57 A CB 0.286 19.213 19.000 -0.121 0.000 1.010 57 A HN 0.502 nan 8.150 nan 0.000 0.493 58 Q N 0.666 120.341 119.800 -0.208 0.000 2.280 58 Q HA 0.139 4.479 4.340 -0.000 0.000 0.228 58 Q C -0.321 175.562 176.000 -0.195 0.000 0.857 58 Q CA -0.226 55.467 55.803 -0.183 0.000 0.939 58 Q CB 0.321 28.946 28.738 -0.188 0.000 1.114 58 Q HN 0.589 nan 8.270 nan 0.000 0.514 59 L N 2.785 123.853 121.223 -0.258 0.000 2.391 59 L HA 0.146 4.486 4.340 -0.000 0.000 0.249 59 L C 0.339 177.060 176.870 -0.249 0.000 1.308 59 L CA 0.508 55.169 54.840 -0.300 0.000 1.209 59 L CB -0.250 41.522 42.059 -0.478 0.000 1.401 59 L HN 0.217 nan 8.230 nan 0.000 0.416 60 I N -0.991 119.456 120.570 -0.205 0.000 3.813 60 I HA 0.386 4.556 4.170 -0.000 0.000 0.323 60 I C -0.405 175.546 176.117 -0.277 0.000 1.536 60 I CA -0.166 61.001 61.300 -0.222 0.000 1.083 60 I CB 0.414 38.308 38.000 -0.177 0.000 1.265 60 I HN 0.320 nan 8.210 nan 0.000 0.507 61 T N -4.004 110.388 114.554 -0.270 0.000 3.041 61 T HA 0.431 4.781 4.350 -0.000 0.000 0.321 61 T C 0.331 174.902 174.700 -0.215 0.000 1.184 61 T CA -0.531 61.368 62.100 -0.334 0.000 1.050 61 T CB 1.186 69.953 68.868 -0.168 0.000 1.159 61 T HN 0.196 nan 8.240 nan 0.000 0.469 62 Y N 1.395 121.717 120.300 0.036 0.000 2.040 62 Y HA -0.099 4.451 4.550 -0.000 0.000 0.275 62 Y C -0.559 175.404 175.900 0.105 0.000 1.171 62 Y CA 1.786 59.932 58.100 0.078 0.000 1.123 62 Y CB -2.207 36.307 38.460 0.089 0.000 0.963 62 Y HN 0.498 nan 8.280 nan 0.000 0.493 63 P HA -0.285 nan 4.420 nan 0.000 0.214 63 P C 1.215 178.634 177.300 0.199 0.000 1.172 63 P CA 2.786 65.997 63.100 0.185 0.000 0.925 63 P CB -0.191 31.582 31.700 0.121 0.000 0.793 64 R N -0.147 120.450 120.500 0.163 0.000 2.070 64 R HA -0.027 4.313 4.340 -0.000 0.000 0.233 64 R C 2.291 178.782 176.300 0.317 0.000 1.137 64 R CA 1.680 57.914 56.100 0.224 0.000 0.945 64 R CB -1.804 28.580 30.300 0.140 0.000 0.845 64 R HN 0.013 nan 8.270 nan 0.000 0.430 65 A N 1.863 124.817 122.820 0.223 0.000 2.009 65 A HA -0.209 4.111 4.320 -0.000 0.000 0.222 65 A C 2.218 180.076 177.584 0.457 0.000 1.175 65 A CA 1.756 53.955 52.037 0.271 0.000 0.651 65 A CB -0.601 18.483 19.000 0.140 0.000 0.815 65 A HN 0.410 nan 8.150 nan 0.000 0.459 66 L N -0.891 120.550 121.223 0.364 0.000 2.093 66 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 66 L C 2.231 179.298 176.870 0.329 0.000 1.085 66 L CA 2.144 57.179 54.840 0.325 0.000 0.755 66 L CB -0.613 41.605 42.059 0.264 0.000 0.904 66 L HN 0.741 nan 8.230 nan 0.000 0.435 67 W N -1.047 120.368 121.300 0.191 0.000 2.584 67 W HA -0.203 4.457 4.660 -0.000 0.000 0.264 67 W C 1.955 178.583 176.519 0.183 0.000 1.264 67 W CA 0.741 58.175 57.345 0.148 0.000 1.306 67 W CB -0.622 28.903 29.460 0.109 0.000 1.110 67 W HN 0.465 nan 8.180 nan 0.000 0.606 68 W N 3.104 124.370 121.300 -0.058 0.000 2.380 68 W HA -0.205 4.455 4.660 -0.000 0.000 0.317 68 W C 2.832 179.270 176.519 -0.135 0.000 1.196 68 W CA 3.687 60.946 57.345 -0.143 0.000 1.307 68 W CB -0.879 28.597 29.460 0.027 0.000 1.157 68 W HN -0.090 nan 8.180 nan 0.000 0.483 69 S N 0.182 115.771 115.700 -0.184 0.000 2.441 69 S HA -0.245 4.225 4.470 -0.000 0.000 0.242 69 S C 1.637 176.006 174.600 -0.384 0.000 1.018 69 S CA 1.756 59.660 58.200 -0.493 0.000 0.988 69 S CB -1.184 62.025 63.200 0.014 0.000 0.778 69 S HN 0.208 nan 8.310 nan 0.000 0.498 70 V N 3.142 122.885 119.914 -0.286 0.000 2.300 70 V HA -0.107 4.013 4.120 -0.000 0.000 0.241 70 V C 2.758 178.647 176.094 -0.341 0.000 1.034 70 V CA 1.655 63.823 62.300 -0.220 0.000 1.021 70 V CB -0.893 30.866 31.823 -0.107 0.000 0.662 70 V HN 0.729 nan 8.190 nan 0.000 0.458 71 E N 0.341 120.207 120.200 -0.557 0.000 2.267 71 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 71 E C 1.882 178.242 176.600 -0.400 0.000 0.998 71 E CA 1.804 57.924 56.400 -0.467 0.000 0.830 71 E CB -0.553 28.863 29.700 -0.473 0.000 0.751 71 E HN 0.542 nan 8.360 nan 0.000 0.491 72 T N 0.871 115.112 114.554 -0.521 0.000 2.809 72 T HA 0.038 4.388 4.350 -0.000 0.000 0.260 72 T C 2.041 176.538 174.700 -0.340 0.000 1.039 72 T CA 1.143 62.939 62.100 -0.507 0.000 1.141 72 T CB -0.183 68.142 68.868 -0.905 0.000 0.869 72 T HN 0.383 nan 8.240 nan 0.000 0.437 73 A N 1.756 124.402 122.820 -0.290 0.000 2.066 73 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 73 A C 2.346 179.875 177.584 -0.091 0.000 1.157 73 A CA 1.708 53.674 52.037 -0.119 0.000 0.670 73 A CB -0.833 18.151 19.000 -0.028 0.000 0.804 73 A HN 0.594 nan 8.150 nan 0.000 0.453 74 T N -3.396 111.034 114.554 -0.206 0.000 3.107 74 T HA 0.164 4.514 4.350 -0.000 0.000 0.249 74 T C 1.030 175.502 174.700 -0.380 0.000 1.096 74 T CA 1.257 63.106 62.100 -0.418 0.000 1.012 74 T CB -0.770 67.900 68.868 -0.330 0.000 0.977 74 T HN 1.364 nan 8.240 nan 0.000 0.527 75 T N -1.096 113.287 114.554 -0.285 0.000 7.714 75 T HA -0.275 4.075 4.350 -0.000 0.000 0.312 75 T C 1.181 175.731 174.700 -0.251 0.000 1.937 75 T CA 0.874 62.830 62.100 -0.241 0.000 2.886 75 T CB -2.766 65.975 68.868 -0.212 0.000 2.426 75 T HN 0.402 nan 8.240 nan 0.000 1.226 76 V N 1.469 121.206 119.914 -0.296 0.000 2.594 76 V HA 0.196 4.316 4.120 -0.000 0.000 0.253 76 V C 2.348 178.214 176.094 -0.380 0.000 1.069 76 V CA 1.118 63.201 62.300 -0.362 0.000 1.082 76 V CB -1.564 30.003 31.823 -0.426 0.000 0.680 76 V HN 1.536 nan 8.190 nan 0.000 0.469 77 G N -0.298 108.350 108.800 -0.254 0.000 2.491 77 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 77 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 77 G C 0.033 174.892 174.900 -0.068 0.000 0.174 77 G CA 0.753 45.782 45.100 -0.117 0.000 1.114 77 G HN 0.534 nan 8.290 nan 0.000 0.515 78 Y N 0.606 120.919 120.300 0.021 0.000 2.503 78 Y HA 0.306 4.856 4.550 -0.000 0.000 0.278 78 Y C 2.467 178.442 175.900 0.125 0.000 1.111 78 Y CA 0.761 58.910 58.100 0.082 0.000 1.270 78 Y CB 0.403 38.950 38.460 0.146 0.000 1.063 78 Y HN 1.189 nan 8.280 nan 0.000 0.548 79 G N 0.506 109.510 108.800 0.340 0.000 2.179 79 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 79 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 79 G C 0.915 176.057 174.900 0.403 0.000 0.977 79 G CA 0.648 45.967 45.100 0.364 0.000 0.641 79 G HN 0.492 nan 8.290 nan 0.000 0.533 80 D N -0.095 120.515 120.400 0.349 0.000 2.178 80 D HA 0.047 4.687 4.640 -0.000 0.000 0.202 80 D C 1.164 177.584 176.300 0.199 0.000 0.974 80 D CA 1.107 55.257 54.000 0.250 0.000 0.841 80 D CB 0.191 41.132 40.800 0.236 0.000 0.953 80 D HN 0.563 nan 8.370 nan 0.000 0.478 81 L N -0.999 120.391 121.223 0.277 0.000 2.465 81 L HA 0.526 4.866 4.340 -0.000 0.000 0.257 81 L C -1.310 175.753 176.870 0.322 0.000 0.988 81 L CA -1.398 53.510 54.840 0.114 0.000 0.827 81 L CB 2.298 44.467 42.059 0.183 0.000 1.397 81 L HN 0.098 nan 8.230 nan 0.000 0.410 82 Y N 0.128 120.472 120.300 0.074 0.000 2.810 82 Y HA 0.650 5.200 4.550 -0.000 0.000 0.355 82 Y C -3.271 172.553 175.900 -0.125 0.000 1.211 82 Y CA -1.889 56.273 58.100 0.102 0.000 1.112 82 Y CB 0.381 38.961 38.460 0.199 0.000 1.383 82 Y HN 0.270 nan 8.280 nan 0.000 0.458 83 P HA 0.472 nan 4.420 nan 0.000 0.285 83 P C -0.113 177.289 177.300 0.170 0.000 1.269 83 P CA -0.333 62.781 63.100 0.022 0.000 0.844 83 P CB 2.750 34.428 31.700 -0.036 0.000 1.094 84 V N -2.793 117.159 119.914 0.064 0.000 3.382 84 V HA 0.240 4.360 4.120 -0.000 0.000 0.296 84 V C 0.390 176.499 176.094 0.025 0.000 1.529 84 V CA 0.308 62.653 62.300 0.075 0.000 1.048 84 V CB -0.355 31.511 31.823 0.072 0.000 0.878 84 V HN 0.651 nan 8.190 nan 0.000 0.442 85 T N -1.185 113.376 114.554 0.012 0.000 2.794 85 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 85 T C 0.876 175.567 174.700 -0.015 0.000 0.987 85 T CA 0.107 62.211 62.100 0.008 0.000 0.993 85 T CB 2.199 71.090 68.868 0.037 0.000 0.939 85 T HN 0.363 nan 8.240 nan 0.000 0.449 86 L N 2.187 123.348 121.223 -0.103 0.000 2.113 86 L HA -0.144 4.196 4.340 -0.000 0.000 0.221 86 L C 1.759 178.455 176.870 -0.290 0.000 1.084 86 L CA 2.061 56.745 54.840 -0.261 0.000 0.787 86 L CB -1.008 40.776 42.059 -0.457 0.000 0.893 86 L HN 0.866 nan 8.230 nan 0.000 0.440 87 W N -0.621 120.687 121.300 0.014 0.000 2.443 87 W HA 0.162 4.822 4.660 -0.000 0.000 0.296 87 W C 2.534 179.069 176.519 0.027 0.000 1.202 87 W CA 0.712 58.070 57.345 0.021 0.000 1.312 87 W CB -0.952 28.514 29.460 0.010 0.000 1.120 87 W HN 0.278 nan 8.180 nan 0.000 0.536 88 G N 0.874 109.792 108.800 0.197 0.000 2.469 88 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 88 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 88 G C 1.496 176.477 174.900 0.135 0.000 1.136 88 G CA 0.940 46.097 45.100 0.095 0.000 0.759 88 G HN 0.217 nan 8.290 nan 0.000 0.562 89 R N -0.890 119.676 120.500 0.110 0.000 2.148 89 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 89 R C 2.562 178.938 176.300 0.126 0.000 1.088 89 R CA 0.878 57.047 56.100 0.115 0.000 0.985 89 R CB -0.499 29.827 30.300 0.042 0.000 0.880 89 R HN 0.369 nan 8.270 nan 0.000 0.451 90 C N -0.010 119.366 119.300 0.128 0.000 2.466 90 C HA -0.022 4.438 4.460 -0.000 0.000 0.278 90 C C 2.650 177.766 174.990 0.209 0.000 1.288 90 C CA 0.391 59.503 59.018 0.156 0.000 1.722 90 C CB -0.429 27.459 27.740 0.246 0.000 2.017 90 C HN 0.271 nan 8.230 nan 0.000 0.488 91 V N 1.445 121.511 119.914 0.255 0.000 2.295 91 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 91 V C 2.659 178.938 176.094 0.309 0.000 1.049 91 V CA 2.189 64.653 62.300 0.274 0.000 1.024 91 V CB -1.369 30.626 31.823 0.287 0.000 0.648 91 V HN 0.598 nan 8.190 nan 0.000 0.447 92 A N 0.516 123.566 122.820 0.384 0.000 1.837 92 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 92 A C 2.349 180.027 177.584 0.156 0.000 1.210 92 A CA 2.650 54.912 52.037 0.375 0.000 0.632 92 A CB -1.143 18.113 19.000 0.426 0.000 0.843 92 A HN 0.349 nan 8.150 nan 0.000 0.448 93 V N -0.200 119.791 119.914 0.129 0.000 2.418 93 V HA -0.316 3.804 4.120 -0.000 0.000 0.258 93 V C 2.416 178.547 176.094 0.061 0.000 1.088 93 V CA 2.248 64.591 62.300 0.072 0.000 1.091 93 V CB -1.263 30.598 31.823 0.064 0.000 0.669 93 V HN 0.379 nan 8.190 nan 0.000 0.461 94 V N -0.596 119.371 119.914 0.089 0.000 2.591 94 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 94 V C 2.312 178.437 176.094 0.052 0.000 1.053 94 V CA 1.544 63.890 62.300 0.077 0.000 1.068 94 V CB -0.039 31.847 31.823 0.105 0.000 0.689 94 V HN 0.457 nan 8.190 nan 0.000 0.462 95 V N -0.520 119.419 119.914 0.042 0.000 2.323 95 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 95 V C 2.328 178.397 176.094 -0.042 0.000 1.041 95 V CA 2.000 64.291 62.300 -0.015 0.000 1.025 95 V CB -0.695 31.064 31.823 -0.108 0.000 0.656 95 V HN 0.397 nan 8.190 nan 0.000 0.451 96 M N 0.064 119.629 119.600 -0.058 0.000 2.255 96 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 96 M C 2.232 178.522 176.300 -0.016 0.000 1.069 96 M CA 2.263 57.527 55.300 -0.060 0.000 1.089 96 M CB -0.898 31.672 32.600 -0.050 0.000 1.269 96 M HN 0.230 nan 8.290 nan 0.000 0.434 97 V N 0.776 120.691 119.914 0.001 0.000 2.220 97 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 97 V C 2.633 178.743 176.094 0.025 0.000 1.053 97 V CA 2.411 64.719 62.300 0.013 0.000 1.019 97 V CB -1.697 30.138 31.823 0.020 0.000 0.646 97 V HN 0.658 nan 8.190 nan 0.000 0.455 98 A N 0.514 123.350 122.820 0.026 0.000 1.954 98 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 98 A C 2.364 179.975 177.584 0.044 0.000 1.199 98 A CA 2.753 54.806 52.037 0.028 0.000 0.657 98 A CB -1.495 17.519 19.000 0.024 0.000 0.823 98 A HN 0.701 nan 8.150 nan 0.000 0.463 99 G N -0.543 108.295 108.800 0.062 0.000 2.402 99 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 99 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 99 G C 1.536 176.583 174.900 0.246 0.000 1.162 99 G CA 1.000 46.195 45.100 0.159 0.000 0.777 99 G HN 0.512 nan 8.290 nan 0.000 0.539 100 I N 1.008 121.645 120.570 0.111 0.000 2.226 100 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 100 I C 2.990 179.169 176.117 0.105 0.000 1.100 100 I CA 1.478 62.829 61.300 0.086 0.000 1.374 100 I CB -0.660 37.350 38.000 0.018 0.000 1.057 100 I HN 0.115 nan 8.210 nan 0.000 0.413 101 T N 0.205 114.801 114.554 0.069 0.000 2.622 101 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 101 T C 2.140 176.868 174.700 0.047 0.000 1.047 101 T CA 1.868 63.996 62.100 0.046 0.000 1.159 101 T CB -0.358 68.526 68.868 0.026 0.000 0.863 101 T HN 0.255 nan 8.240 nan 0.000 0.422 102 S N 1.093 116.814 115.700 0.035 0.000 2.369 102 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 102 S C 1.735 176.297 174.600 -0.064 0.000 1.043 102 S CA 1.488 59.659 58.200 -0.049 0.000 1.074 102 S CB -0.702 62.422 63.200 -0.126 0.000 0.962 102 S HN 0.438 nan 8.310 nan 0.000 0.433 103 F N 1.740 121.675 119.950 -0.024 0.000 2.269 103 F HA -0.014 4.513 4.527 -0.000 0.000 0.301 103 F C 2.449 178.238 175.800 -0.019 0.000 1.082 103 F CA 0.751 58.737 58.000 -0.023 0.000 1.360 103 F CB -0.956 38.025 39.000 -0.031 0.000 1.041 103 F HN 0.293 nan 8.300 nan 0.000 0.512 104 G N 0.546 109.437 108.800 0.152 0.000 2.484 104 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 104 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 104 G C 1.997 176.924 174.900 0.045 0.000 1.219 104 G CA 1.575 46.723 45.100 0.081 0.000 0.791 104 G HN 0.376 nan 8.290 nan 0.000 0.550 105 L N 0.781 122.017 121.223 0.022 0.000 2.013 105 L HA 0.231 4.571 4.340 -0.000 0.000 0.212 105 L C 3.485 180.351 176.870 -0.006 0.000 1.073 105 L CA 3.208 58.049 54.840 0.002 0.000 0.753 105 L CB -1.649 40.404 42.059 -0.011 0.000 0.890 105 L HN 0.630 nan 8.230 nan 0.000 0.432 106 V N -0.881 119.018 119.914 -0.025 0.000 2.594 106 V HA -0.094 4.026 4.120 -0.000 0.000 0.253 106 V C 2.693 178.788 176.094 0.002 0.000 1.069 106 V CA 3.865 66.141 62.300 -0.039 0.000 1.082 106 V CB -1.636 30.118 31.823 -0.115 0.000 0.680 106 V HN 0.788 nan 8.190 nan 0.000 0.469 107 T N -0.974 113.602 114.554 0.036 0.000 2.814 107 T HA 0.240 4.590 4.350 -0.000 0.000 0.254 107 T C 2.287 177.003 174.700 0.028 0.000 1.037 107 T CA 2.370 64.500 62.100 0.050 0.000 1.143 107 T CB -0.393 68.519 68.868 0.074 0.000 0.866 107 T HN 0.914 nan 8.240 nan 0.000 0.431 108 A N 1.683 124.516 122.820 0.022 0.000 1.917 108 A HA 0.223 4.543 4.320 -0.000 0.000 0.219 108 A C 2.896 180.485 177.584 0.008 0.000 1.182 108 A CA 2.520 54.565 52.037 0.013 0.000 0.633 108 A CB -1.172 17.834 19.000 0.010 0.000 0.819 108 A HN 0.873 nan 8.150 nan 0.000 0.448 109 A N -0.546 122.277 122.820 0.004 0.000 1.883 109 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 109 A C 2.492 180.077 177.584 0.002 0.000 1.186 109 A CA 2.709 54.746 52.037 -0.001 0.000 0.624 109 A CB -1.299 17.697 19.000 -0.007 0.000 0.822 109 A HN 1.341 nan 8.150 nan 0.000 0.444 110 L N -1.262 119.964 121.223 0.005 0.000 2.187 110 L HA 0.203 4.543 4.340 -0.000 0.000 0.213 110 L C 2.825 179.700 176.870 0.008 0.000 1.100 110 L CA 2.673 57.517 54.840 0.008 0.000 0.765 110 L CB -2.111 39.956 42.059 0.014 0.000 0.904 110 L HN 0.700 nan 8.230 nan 0.000 0.437 111 A N -1.091 121.735 122.820 0.009 0.000 1.970 111 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 111 A C 2.591 180.178 177.584 0.005 0.000 1.170 111 A CA 2.214 54.255 52.037 0.008 0.000 0.645 111 A CB -1.106 17.899 19.000 0.009 0.000 0.816 111 A HN 0.766 nan 8.150 nan 0.000 0.447 112 T N -2.322 112.235 114.554 0.004 0.000 2.698 112 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 112 T C 1.963 176.664 174.700 0.002 0.000 1.044 112 T CA 2.243 64.344 62.100 0.002 0.000 1.149 112 T CB -0.809 68.060 68.868 0.001 0.000 0.864 112 T HN 1.041 nan 8.240 nan 0.000 0.419 113 W N 0.184 121.485 121.300 0.002 0.000 3.391 113 W HA 0.572 5.232 4.660 -0.000 0.000 0.275 113 W C 0.552 177.072 176.519 0.002 0.000 1.318 113 W CA -0.197 57.149 57.345 0.001 0.000 1.665 113 W CB -1.424 28.037 29.460 0.000 0.000 1.078 113 W HN 0.768 nan 8.180 nan 0.000 0.732 114 F N 0.000 119.952 119.950 0.003 0.000 2.286 114 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 114 F CA 0.000 58.002 58.000 0.004 0.000 1.383 114 F CB 0.000 39.003 39.000 0.006 0.000 1.145 114 F HN 0.000 nan 8.300 nan 0.000 0.574