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 3iol_1_A DATA FIRST_RESID 29 DATA SEQUENCE TVSLWETVQK WREYRRQcQR SLTEDPPPAT DLFcNRTFDE YAcWPDGEPG DATA SEQUENCE SFVNVScPWY LPWASSVPQG HVYRFcTAEG LWLQKDNSSL PWRDLSEcEE 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.738 174.700 0.063 0.000 1.109 29 T CA 0.000 62.135 62.100 0.058 0.000 1.349 29 T CB 0.000 68.903 68.868 0.058 0.000 0.612 30 V N 3.223 123.181 119.914 0.072 0.000 2.439 30 V HA 0.408 4.519 4.120 -0.015 0.000 0.271 30 V C 1.067 177.205 176.094 0.074 0.000 1.040 30 V CA -0.134 62.206 62.300 0.068 0.000 1.002 30 V CB 0.526 32.389 31.823 0.067 0.000 1.000 30 V HN 1.051 nan 8.190 nan 0.000 0.477 31 S N 5.228 120.974 115.700 0.077 0.000 2.617 31 S HA 0.320 4.782 4.470 -0.015 0.000 0.269 31 S C 0.914 175.574 174.600 0.099 0.000 1.292 31 S CA -0.570 57.688 58.200 0.097 0.000 1.010 31 S CB 1.330 64.607 63.200 0.130 0.000 0.944 31 S HN 0.570 nan 8.310 nan 0.000 0.536 32 L N 1.515 122.809 121.223 0.118 0.000 2.012 32 L HA -0.027 4.304 4.340 -0.015 0.000 0.210 32 L C 2.059 179.031 176.870 0.169 0.000 1.073 32 L CA 1.893 56.804 54.840 0.118 0.000 0.748 32 L CB -0.970 41.159 42.059 0.117 0.000 0.891 32 L HN 0.937 nan 8.230 nan 0.000 0.431 33 W N 1.270 122.582 121.300 0.020 0.000 2.381 33 W HA -0.226 4.422 4.660 -0.020 0.000 0.301 33 W C 2.210 178.753 176.519 0.039 0.000 1.205 33 W CA 1.566 58.926 57.345 0.026 0.000 1.285 33 W CB -0.055 29.420 29.460 0.024 0.000 1.133 33 W HN 0.568 nan 8.180 nan 0.000 0.521 34 E N -0.209 119.912 120.200 -0.131 0.000 2.153 34 E HA -0.194 4.147 4.350 -0.015 0.000 0.194 34 E C 1.795 178.301 176.600 -0.158 0.000 0.988 34 E CA 1.878 58.141 56.400 -0.229 0.000 0.811 34 E CB -0.950 28.706 29.700 -0.073 0.000 0.746 34 E HN 0.021 nan 8.360 nan 0.000 0.466 35 T N 1.002 115.514 114.554 -0.070 0.000 2.821 35 T HA -0.073 4.268 4.350 -0.015 0.000 0.267 35 T C 2.049 176.711 174.700 -0.065 0.000 1.046 35 T CA 1.194 63.275 62.100 -0.032 0.000 1.139 35 T CB -0.130 68.735 68.868 -0.006 0.000 0.871 35 T HN 0.034 nan 8.240 nan 0.000 0.454 36 V N 1.568 121.422 119.914 -0.100 0.000 2.307 36 V HA -0.206 3.905 4.120 -0.015 0.000 0.245 36 V C 2.656 178.668 176.094 -0.136 0.000 1.045 36 V CA 1.615 63.878 62.300 -0.061 0.000 1.024 36 V CB -0.670 31.169 31.823 0.027 0.000 0.651 36 V HN 0.499 nan 8.190 nan 0.000 0.449 37 Q N -0.170 119.370 119.800 -0.433 0.000 2.077 37 Q HA -0.281 4.050 4.340 -0.015 0.000 0.206 37 Q C 2.378 178.279 176.000 -0.165 0.000 0.989 37 Q CA 1.929 57.488 55.803 -0.407 0.000 0.853 37 Q CB -0.259 28.117 28.738 -0.603 0.000 0.907 37 Q HN 0.597 nan 8.270 nan 0.000 0.418 38 K N -0.350 119.994 120.400 -0.093 0.000 2.057 38 K HA -0.206 4.106 4.320 -0.015 0.000 0.207 38 K C 1.709 178.186 176.600 -0.206 0.000 1.049 38 K CA 1.428 57.723 56.287 0.013 0.000 0.931 38 K CB -0.313 32.271 32.500 0.140 0.000 0.714 38 K HN 0.298 nan 8.250 nan 0.000 0.440 39 W N 2.283 123.304 121.300 -0.465 0.000 2.335 39 W HA -0.193 4.465 4.660 -0.003 0.000 0.311 39 W C 1.897 178.168 176.519 -0.413 0.000 1.213 39 W CA 1.511 58.390 57.345 -0.777 0.000 1.274 39 W CB -0.127 28.805 29.460 -0.879 0.000 1.148 39 W HN -0.096 nan 8.180 nan 0.000 0.498 40 R N -0.200 120.081 120.500 -0.365 0.000 2.103 40 R HA -0.250 4.081 4.340 -0.015 0.000 0.242 40 R C 2.074 178.138 176.300 -0.393 0.000 1.142 40 R CA 1.980 57.811 56.100 -0.448 0.000 0.960 40 R CB -0.730 29.482 30.300 -0.147 0.000 0.858 40 R HN 0.145 nan 8.270 nan 0.000 0.439 41 E N 0.190 120.260 120.200 -0.217 0.000 2.072 41 E HA -0.201 4.140 4.350 -0.015 0.000 0.191 41 E C 1.647 178.195 176.600 -0.086 0.000 0.985 41 E CA 1.246 57.606 56.400 -0.067 0.000 0.801 41 E CB -0.374 29.427 29.700 0.167 0.000 0.750 41 E HN 0.385 nan 8.360 nan 0.000 0.452 42 Y N 1.081 121.129 120.300 -0.420 0.000 2.114 42 Y HA -0.277 4.268 4.550 -0.008 0.000 0.282 42 Y C 2.548 178.081 175.900 -0.612 0.000 1.165 42 Y CA 2.660 60.434 58.100 -0.544 0.000 1.148 42 Y CB -0.200 37.771 38.460 -0.816 0.000 0.972 42 Y HN 0.019 nan 8.280 nan 0.000 0.504 43 R N 0.324 120.392 120.500 -0.721 0.000 2.081 43 R HA -0.206 4.125 4.340 -0.015 0.000 0.235 43 R C 2.590 178.458 176.300 -0.720 0.000 1.131 43 R CA 1.668 57.128 56.100 -1.066 0.000 0.960 43 R CB -0.375 29.171 30.300 -1.256 0.000 0.856 43 R HN 0.351 nan 8.270 nan 0.000 0.436 44 R N 0.471 120.680 120.500 -0.486 0.000 2.082 44 R HA -0.186 4.146 4.340 -0.015 0.000 0.234 44 R C 2.257 178.389 176.300 -0.279 0.000 1.136 44 R CA 2.231 58.144 56.100 -0.311 0.000 0.935 44 R CB -0.217 29.961 30.300 -0.204 0.000 0.842 44 R HN 0.413 nan 8.270 nan 0.000 0.430 45 Q N -0.330 119.312 119.800 -0.263 0.000 2.135 45 Q HA -0.225 4.107 4.340 -0.015 0.000 0.204 45 Q C 2.466 178.290 176.000 -0.292 0.000 0.981 45 Q CA 1.579 57.247 55.803 -0.225 0.000 0.856 45 Q CB -0.325 28.320 28.738 -0.155 0.000 0.902 45 Q HN 0.479 nan 8.270 nan 0.000 0.425 46 c N 1.034 119.365 118.600 -0.448 0.000 2.436 46 c HA -0.162 4.400 4.570 -0.015 0.000 0.277 46 c C 2.544 176.466 174.090 -0.281 0.000 1.241 46 c CA 1.080 57.155 56.329 -0.422 0.000 1.721 46 c CB -0.713 41.425 42.510 -0.621 0.000 2.043 46 c HN 0.511 nan 8.230 nan 0.000 0.472 47 Q N -0.095 119.511 119.800 -0.322 0.000 2.152 47 Q HA -0.267 4.064 4.340 -0.015 0.000 0.206 47 Q C 2.416 178.338 176.000 -0.129 0.000 0.985 47 Q CA 2.136 57.821 55.803 -0.197 0.000 0.863 47 Q CB -0.346 28.269 28.738 -0.206 0.000 0.904 47 Q HN 0.740 nan 8.270 nan 0.000 0.422 48 R N 0.159 120.574 120.500 -0.142 0.000 2.081 48 R HA -0.116 4.215 4.340 -0.015 0.000 0.235 48 R C 2.185 178.440 176.300 -0.076 0.000 1.131 48 R CA 1.716 57.757 56.100 -0.099 0.000 0.960 48 R CB -0.099 30.140 30.300 -0.102 0.000 0.856 48 R HN 0.053 nan 8.270 nan 0.000 0.436 49 S N 1.055 116.702 115.700 -0.089 0.000 2.368 49 S HA -0.098 4.363 4.470 -0.015 0.000 0.225 49 S C 1.884 176.470 174.600 -0.023 0.000 1.030 49 S CA 1.374 59.541 58.200 -0.056 0.000 0.999 49 S CB -0.237 62.921 63.200 -0.069 0.000 0.844 49 S HN 0.286 nan 8.310 nan 0.000 0.459 50 L N 0.924 122.133 121.223 -0.023 0.000 2.042 50 L HA -0.164 4.167 4.340 -0.015 0.000 0.210 50 L C 2.634 179.513 176.870 0.015 0.000 1.076 50 L CA 1.322 56.175 54.840 0.020 0.000 0.749 50 L CB -1.109 40.971 42.059 0.034 0.000 0.893 50 L HN 0.321 nan 8.230 nan 0.000 0.432 51 T N -1.214 113.335 114.554 -0.008 0.000 2.851 51 T HA -0.103 4.238 4.350 -0.015 0.000 0.262 51 T C 1.668 176.362 174.700 -0.009 0.000 1.043 51 T CA 1.118 63.213 62.100 -0.007 0.000 1.140 51 T CB -0.007 68.849 68.868 -0.020 0.000 0.872 51 T HN 0.399 nan 8.240 nan 0.000 0.446 52 E N 0.467 120.658 120.200 -0.016 0.000 2.364 52 E HA 0.052 4.394 4.350 -0.015 0.000 0.196 52 E C -0.189 176.405 176.600 -0.011 0.000 0.990 52 E CA -0.088 56.302 56.400 -0.017 0.000 0.886 52 E CB 0.258 29.943 29.700 -0.025 0.000 0.866 52 E HN 0.387 nan 8.360 nan 0.000 0.493 53 D N 2.711 123.109 120.400 -0.003 0.000 2.414 53 D HA 0.080 4.711 4.640 -0.015 0.000 0.242 53 D C -2.180 174.121 176.300 0.001 0.000 1.129 53 D CA -1.156 52.846 54.000 0.004 0.000 0.885 53 D CB 0.487 41.299 40.800 0.021 0.000 1.198 53 D HN -0.077 nan 8.370 nan 0.000 0.437 54 P HA 0.177 nan 4.420 nan 0.000 0.269 54 P C -2.405 174.878 177.300 -0.028 0.000 1.215 54 P CA -0.867 62.221 63.100 -0.019 0.000 0.780 54 P CB -0.257 31.429 31.700 -0.024 0.000 0.898 55 P HA 0.177 nan 4.420 nan 0.000 0.270 55 P C -2.192 175.035 177.300 -0.122 0.000 1.223 55 P CA -0.977 62.088 63.100 -0.058 0.000 0.785 55 P CB -0.989 30.678 31.700 -0.054 0.000 0.923 56 P HA 0.084 nan 4.420 nan 0.000 0.274 56 P C 0.273 177.267 177.300 -0.509 0.000 1.237 56 P CA -0.230 62.617 63.100 -0.422 0.000 0.793 56 P CB 0.685 32.129 31.700 -0.428 0.000 0.977 57 A N 1.577 123.948 122.820 -0.749 0.000 1.917 57 A HA -0.086 4.225 4.320 -0.015 0.000 0.219 57 A C 1.297 178.687 177.584 -0.322 0.000 1.182 57 A CA 2.058 53.822 52.037 -0.455 0.000 0.633 57 A CB -0.951 17.832 19.000 -0.361 0.000 0.819 57 A HN 0.681 nan 8.150 nan 0.000 0.448 58 T N -2.651 111.666 114.554 -0.396 0.000 2.896 58 T HA 0.412 4.754 4.350 -0.015 0.000 0.297 58 T C -0.555 174.136 174.700 -0.016 0.000 1.108 58 T CA -0.441 61.607 62.100 -0.087 0.000 1.004 58 T CB 1.400 70.311 68.868 0.073 0.000 1.159 58 T HN 0.121 nan 8.240 nan 0.000 0.499 59 D N 2.166 122.572 120.400 0.009 0.000 2.371 59 D HA 0.001 4.632 4.640 -0.015 0.000 0.221 59 D C 1.761 178.088 176.300 0.046 0.000 0.986 59 D CA 0.164 54.177 54.000 0.023 0.000 0.899 59 D CB 0.302 41.104 40.800 0.003 0.000 0.902 59 D HN 0.239 nan 8.370 nan 0.000 0.530 60 L N 0.079 121.351 121.223 0.082 0.000 2.376 60 L HA 0.025 4.356 4.340 -0.015 0.000 0.219 60 L C 0.605 177.500 176.870 0.043 0.000 1.133 60 L CA 0.555 55.424 54.840 0.049 0.000 0.816 60 L CB -0.952 41.135 42.059 0.046 0.000 0.933 60 L HN -0.037 nan 8.230 nan 0.000 0.449 61 F N -0.861 119.012 119.950 -0.129 0.000 2.518 61 F HA -0.029 4.489 4.527 -0.015 0.000 0.359 61 F C 1.416 177.064 175.800 -0.254 0.000 1.118 61 F CA -0.676 57.222 58.000 -0.169 0.000 1.287 61 F CB 0.449 39.387 39.000 -0.103 0.000 1.132 61 F HN -0.072 nan 8.300 nan 0.000 0.587 62 c N 3.364 121.743 118.600 -0.368 0.000 2.657 62 c HA 0.016 4.577 4.570 -0.015 0.000 0.420 62 c C 0.429 174.355 174.090 -0.273 0.000 1.323 62 c CA -0.767 55.167 56.329 -0.658 0.000 1.894 62 c CB -0.816 40.710 42.510 -1.640 0.000 2.681 62 c HN 0.710 nan 8.230 nan 0.000 0.613 63 N N 2.088 120.721 118.700 -0.111 0.000 2.488 63 N HA 0.237 4.969 4.740 -0.015 0.000 0.274 63 N C 0.106 175.890 175.510 0.458 0.000 1.111 63 N CA -0.476 52.680 53.050 0.177 0.000 0.974 63 N CB 0.640 39.225 38.487 0.163 0.000 1.089 63 N HN 0.656 nan 8.380 nan 0.000 0.465 64 R N 0.881 121.614 120.500 0.389 0.000 2.644 64 R HA 0.004 4.336 4.340 -0.015 0.000 0.265 64 R C -0.402 176.128 176.300 0.383 0.000 0.985 64 R CA 0.154 56.500 56.100 0.410 0.000 1.097 64 R CB 0.201 30.659 30.300 0.264 0.000 0.931 64 R HN 0.387 nan 8.270 nan 0.000 0.419 65 T N 1.838 116.626 114.554 0.390 0.000 2.977 65 T HA 0.339 4.681 4.350 -0.015 0.000 0.345 65 T C -2.005 172.942 174.700 0.412 0.000 1.562 65 T CA -0.791 61.511 62.100 0.337 0.000 1.090 65 T CB 0.857 69.887 68.868 0.270 0.000 1.383 65 T HN 0.453 nan 8.240 nan 0.000 0.484 66 F N 4.605 124.667 119.950 0.188 0.000 2.404 66 F HA 0.489 5.007 4.527 -0.014 0.000 0.354 66 F C 0.697 176.623 175.800 0.209 0.000 1.122 66 F CA -1.408 56.702 58.000 0.182 0.000 1.080 66 F CB 1.317 40.376 39.000 0.098 0.000 1.131 66 F HN 0.670 nan 8.300 nan 0.000 0.471 67 D N 2.603 122.886 120.400 -0.194 0.000 2.424 67 D HA 0.106 4.737 4.640 -0.015 0.000 0.220 67 D C 0.368 176.461 176.300 -0.345 0.000 1.150 67 D CA 0.212 54.121 54.000 -0.152 0.000 0.831 67 D CB 0.037 40.868 40.800 0.051 0.000 0.981 67 D HN 0.535 nan 8.370 nan 0.000 0.500 68 E N -1.660 117.932 120.200 -1.013 0.000 4.201 68 E HA -0.292 4.049 4.350 -0.015 0.000 0.387 68 E C 0.314 176.823 176.600 -0.151 0.000 0.566 68 E CA 1.358 57.393 56.400 -0.608 0.000 1.404 68 E CB -1.910 27.721 29.700 -0.114 0.000 1.860 68 E HN 0.538 nan 8.360 nan 0.000 0.379 69 Y N 0.203 120.358 120.300 -0.241 0.000 2.447 69 Y HA 0.563 5.103 4.550 -0.016 0.000 0.286 69 Y C 0.633 176.568 175.900 0.058 0.000 1.153 69 Y CA 1.207 59.319 58.100 0.020 0.000 1.241 69 Y CB 0.471 38.932 38.460 0.001 0.000 1.284 69 Y HN 0.117 nan 8.280 nan 0.000 0.520 70 A N -0.859 121.942 122.820 -0.032 0.000 2.469 70 A HA 0.522 4.833 4.320 -0.015 0.000 0.299 70 A C -1.562 176.050 177.584 0.047 0.000 1.098 70 A CA -0.509 51.431 52.037 -0.162 0.000 0.737 70 A CB 0.651 19.288 19.000 -0.605 0.000 1.312 70 A HN 0.302 nan 8.150 nan 0.000 0.414 71 c N 1.791 120.454 118.600 0.105 0.000 2.349 71 c HA 0.597 5.158 4.570 -0.015 0.000 0.348 71 c C -0.814 173.123 174.090 -0.256 0.000 1.223 71 c CA -0.505 55.847 56.329 0.038 0.000 1.746 71 c CB -1.824 40.623 42.510 -0.105 0.000 2.360 71 c HN 0.576 nan 8.230 nan 0.000 0.533 72 W N 8.174 129.550 121.300 0.125 0.000 2.361 72 W HA 0.410 5.059 4.660 -0.018 0.000 0.309 72 W C -1.790 174.835 176.519 0.176 0.000 1.122 72 W CA -2.257 55.139 57.345 0.086 0.000 1.208 72 W CB 0.520 29.917 29.460 -0.104 0.000 1.246 72 W HN 0.568 nan 8.180 nan 0.000 0.490 73 P HA 0.046 nan 4.420 nan 0.000 0.275 73 P C -0.136 177.444 177.300 0.466 0.000 1.266 73 P CA -0.221 63.084 63.100 0.341 0.000 0.793 73 P CB 0.875 32.732 31.700 0.263 0.000 1.074 74 D N -0.994 119.617 120.400 0.352 0.000 2.390 74 D HA 0.281 4.912 4.640 -0.015 0.000 0.236 74 D C 0.704 177.199 176.300 0.324 0.000 1.189 74 D CA 0.864 55.068 54.000 0.339 0.000 0.887 74 D CB 0.142 41.120 40.800 0.297 0.000 1.198 74 D HN 0.459 nan 8.370 nan 0.000 0.444 75 G N 0.293 109.147 108.800 0.089 0.000 2.495 75 G HA2 0.354 4.306 3.960 -0.015 0.000 0.318 75 G HA3 0.354 4.306 3.960 -0.015 0.000 0.318 75 G C -0.479 174.109 174.900 -0.520 0.000 1.257 75 G CA -0.631 44.398 45.100 -0.118 0.000 0.962 75 G HN 0.270 nan 8.290 nan 0.000 0.483 76 E N 2.509 122.331 120.200 -0.630 0.000 2.384 76 E HA 0.106 4.447 4.350 -0.015 0.000 0.266 76 E C -1.991 174.183 176.600 -0.710 0.000 1.012 76 E CA -1.190 54.590 56.400 -1.034 0.000 0.901 76 E CB 1.102 30.468 29.700 -0.556 0.000 0.967 76 E HN 0.269 nan 8.360 nan 0.000 0.435 77 P HA -0.068 nan 4.420 nan 0.000 0.265 77 P C 0.444 177.511 177.300 -0.389 0.000 1.193 77 P CA 0.459 63.280 63.100 -0.465 0.000 0.765 77 P CB 0.471 31.979 31.700 -0.319 0.000 0.823 78 G N 1.543 110.068 108.800 -0.458 0.000 2.221 78 G HA2 -0.152 3.800 3.960 -0.015 0.000 0.265 78 G HA3 -0.152 3.800 3.960 -0.015 0.000 0.265 78 G C 0.053 174.748 174.900 -0.340 0.000 1.041 78 G CA 0.332 45.228 45.100 -0.340 0.000 0.807 78 G HN 0.950 nan 8.290 nan 0.000 0.502 79 S N -1.345 113.971 115.700 -0.640 0.000 2.627 79 S HA 0.828 5.289 4.470 -0.015 0.000 0.283 79 S C -0.445 173.900 174.600 -0.425 0.000 1.127 79 S CA -1.172 56.853 58.200 -0.292 0.000 0.863 79 S CB 1.853 64.986 63.200 -0.112 0.000 1.121 79 S HN 0.495 nan 8.310 nan 0.000 0.479 80 F N 0.984 121.063 119.950 0.215 0.000 2.412 80 F HA 0.544 5.061 4.527 -0.016 0.000 0.348 80 F C 0.182 176.186 175.800 0.340 0.000 1.102 80 F CA -0.349 57.885 58.000 0.389 0.000 1.196 80 F CB 1.332 40.586 39.000 0.423 0.000 1.144 80 F HN 0.360 nan 8.300 nan 0.000 0.541 81 V N 3.217 123.500 119.914 0.615 0.000 2.459 81 V HA 0.372 4.484 4.120 -0.015 0.000 0.295 81 V C -0.712 175.773 176.094 0.653 0.000 1.029 81 V CA -0.889 61.753 62.300 0.569 0.000 0.874 81 V CB 1.794 33.998 31.823 0.636 0.000 0.985 81 V HN 0.826 nan 8.190 nan 0.000 0.438 82 N N 3.327 122.310 118.700 0.471 0.000 2.269 82 N HA 0.752 5.483 4.740 -0.015 0.000 0.304 82 N C -1.256 174.356 175.510 0.170 0.000 1.072 82 N CA -0.729 52.494 53.050 0.288 0.000 0.802 82 N CB 2.460 41.039 38.487 0.153 0.000 1.348 82 N HN 0.506 nan 8.380 nan 0.000 0.484 83 V N 0.823 120.746 119.914 0.015 0.000 2.925 83 V HA 0.598 4.709 4.120 -0.015 0.000 0.311 83 V C -0.404 175.652 176.094 -0.064 0.000 1.104 83 V CA -0.616 61.643 62.300 -0.069 0.000 0.954 83 V CB 1.948 33.542 31.823 -0.382 0.000 1.022 83 V HN 0.915 nan 8.190 nan 0.000 0.427 84 S N 3.200 118.855 115.700 -0.075 0.000 2.563 84 S HA 0.110 4.572 4.470 -0.015 0.000 0.284 84 S C 0.237 174.679 174.600 -0.263 0.000 1.331 84 S CA -0.148 57.889 58.200 -0.272 0.000 1.047 84 S CB 0.028 63.132 63.200 -0.161 0.000 0.859 84 S HN 1.011 nan 8.310 nan 0.000 0.514 85 c N 4.820 123.250 118.600 -0.282 0.000 2.437 85 c HA 0.096 4.657 4.570 -0.015 0.000 0.399 85 c C -1.774 172.103 174.090 -0.355 0.000 1.478 85 c CA -1.024 55.147 56.329 -0.263 0.000 1.538 85 c CB -1.267 41.136 42.510 -0.177 0.000 2.506 85 c HN 0.579 nan 8.230 nan 0.000 0.603 86 P HA -0.031 nan 4.420 nan 0.000 0.263 86 P C 0.947 177.742 177.300 -0.842 0.000 1.195 86 P CA 0.172 62.707 63.100 -0.942 0.000 0.762 86 P CB 0.206 30.832 31.700 -1.789 0.000 0.799 87 W N 3.865 124.944 121.300 -0.367 0.000 2.721 87 W HA -0.124 4.529 4.660 -0.012 0.000 0.245 87 W C 0.549 176.911 176.519 -0.262 0.000 1.276 87 W CA 0.169 57.366 57.345 -0.247 0.000 1.342 87 W CB -1.378 28.038 29.460 -0.073 0.000 1.135 87 W HN 0.441 nan 8.180 nan 0.000 0.654 88 Y N 0.502 120.483 120.300 -0.531 0.000 2.546 88 Y HA 0.391 4.928 4.550 -0.021 0.000 0.287 88 Y C 1.062 176.748 175.900 -0.356 0.000 1.158 88 Y CA -0.925 56.928 58.100 -0.413 0.000 1.307 88 Y CB -1.347 36.764 38.460 -0.581 0.000 1.036 88 Y HN -0.265 nan 8.280 nan 0.000 0.532 89 L N 2.863 123.611 121.223 -0.791 0.000 2.490 89 L HA 0.047 4.378 4.340 -0.015 0.000 0.274 89 L C -1.163 175.309 176.870 -0.663 0.000 1.201 89 L CA -1.324 52.976 54.840 -0.900 0.000 0.869 89 L CB 0.421 41.721 42.059 -1.266 0.000 1.123 89 L HN 0.003 nan 8.230 nan 0.000 0.484 90 P HA -0.173 nan 4.420 nan 0.000 0.217 90 P C 0.511 177.778 177.300 -0.054 0.000 1.148 90 P CA 1.482 64.462 63.100 -0.200 0.000 0.828 90 P CB 0.030 31.739 31.700 0.017 0.000 0.783 91 W N -3.048 118.246 121.300 -0.009 0.000 3.102 91 W HA 0.713 5.367 4.660 -0.011 0.000 0.401 91 W C 1.401 177.907 176.519 -0.022 0.000 1.070 91 W CA -0.036 57.303 57.345 -0.010 0.000 1.921 91 W CB -1.320 28.133 29.460 -0.011 0.000 1.118 91 W HN -0.205 nan 8.180 nan 0.000 0.647 92 A N 1.380 124.079 122.820 -0.202 0.000 1.986 92 A HA -0.288 4.024 4.320 -0.015 0.000 0.220 92 A C 2.300 179.882 177.584 -0.003 0.000 1.171 92 A CA 2.720 54.672 52.037 -0.141 0.000 0.640 92 A CB -1.128 17.775 19.000 -0.163 0.000 0.811 92 A HN 0.464 nan 8.150 nan 0.000 0.451 93 S N -0.958 114.760 115.700 0.029 0.000 2.447 93 S HA -0.063 4.398 4.470 -0.015 0.000 0.233 93 S C 1.757 176.393 174.600 0.061 0.000 1.006 93 S CA 1.440 59.663 58.200 0.039 0.000 0.957 93 S CB -0.445 62.778 63.200 0.039 0.000 0.773 93 S HN 0.412 nan 8.310 nan 0.000 0.507 94 S N 0.909 116.673 115.700 0.107 0.000 2.496 94 S HA 0.140 4.601 4.470 -0.015 0.000 0.224 94 S C 0.998 175.659 174.600 0.103 0.000 0.996 94 S CA 0.633 58.899 58.200 0.110 0.000 0.927 94 S CB 0.251 63.540 63.200 0.149 0.000 0.774 94 S HN 0.750 nan 8.310 nan 0.000 0.524 95 V N -0.466 119.512 119.914 0.108 0.000 2.759 95 V HA 0.382 4.493 4.120 -0.015 0.000 0.342 95 V C -2.008 174.093 176.094 0.011 0.000 1.228 95 V CA -1.326 61.019 62.300 0.076 0.000 1.302 95 V CB 0.333 32.234 31.823 0.130 0.000 1.496 95 V HN 0.041 nan 8.190 nan 0.000 0.628 96 P HA -0.074 nan 4.420 nan 0.000 0.222 96 P C 0.685 177.957 177.300 -0.046 0.000 1.147 96 P CA 1.333 64.422 63.100 -0.017 0.000 0.790 96 P CB 0.342 32.042 31.700 0.001 0.000 0.780 97 Q N -0.386 119.396 119.800 -0.030 0.000 2.155 97 Q HA 0.297 4.628 4.340 -0.015 0.000 0.220 97 Q C 0.968 176.923 176.000 -0.075 0.000 0.819 97 Q CA -0.136 55.648 55.803 -0.030 0.000 1.032 97 Q CB 0.605 29.383 28.738 0.066 0.000 1.151 97 Q HN 0.109 nan 8.270 nan 0.000 0.487 98 G N 0.272 108.996 108.800 -0.126 0.000 2.539 98 G HA2 0.398 4.349 3.960 -0.015 0.000 0.258 98 G HA3 0.398 4.349 3.960 -0.015 0.000 0.258 98 G C -0.930 173.738 174.900 -0.386 0.000 1.202 98 G CA -0.048 45.002 45.100 -0.084 0.000 0.851 98 G HN 0.185 nan 8.290 nan 0.000 0.556 99 H N -1.650 117.384 119.070 -0.059 0.000 2.895 99 H HA 0.537 5.085 4.556 -0.014 0.000 0.373 99 H C -0.564 174.522 175.328 -0.403 0.000 1.174 99 H CA -0.665 55.232 56.048 -0.252 0.000 1.144 99 H CB 2.289 31.848 29.762 -0.338 0.000 1.793 99 H HN 0.470 nan 8.280 nan 0.000 0.551 100 V N 2.516 122.257 119.914 -0.289 0.000 2.732 100 V HA 0.554 4.665 4.120 -0.015 0.000 0.310 100 V C -1.480 174.523 176.094 -0.151 0.000 1.053 100 V CA -0.419 61.797 62.300 -0.140 0.000 0.957 100 V CB 0.987 32.882 31.823 0.120 0.000 1.018 100 V HN 0.716 nan 8.190 nan 0.000 0.452 101 Y N 4.503 125.076 120.300 0.455 0.000 2.477 101 Y HA 0.745 5.286 4.550 -0.016 0.000 0.347 101 Y C 0.310 176.300 175.900 0.150 0.000 0.981 101 Y CA -0.803 57.576 58.100 0.465 0.000 1.033 101 Y CB 2.007 40.730 38.460 0.439 0.000 1.245 101 Y HN 0.507 nan 8.280 nan 0.000 0.455 102 R N 1.122 121.833 120.500 0.352 0.000 2.919 102 R HA 0.570 4.901 4.340 -0.015 0.000 0.260 102 R C -1.950 174.782 176.300 0.720 0.000 1.067 102 R CA -1.163 55.049 56.100 0.186 0.000 1.003 102 R CB 2.346 32.265 30.300 -0.635 0.000 1.192 102 R HN 0.615 nan 8.270 nan 0.000 0.488 103 F N 0.926 121.175 119.950 0.500 0.000 2.449 103 F HA 0.335 4.853 4.527 -0.016 0.000 0.342 103 F C -0.588 175.304 175.800 0.153 0.000 1.127 103 F CA -1.068 56.958 58.000 0.043 0.000 0.975 103 F CB 1.145 39.905 39.000 -0.399 0.000 1.146 103 F HN 0.442 nan 8.300 nan 0.000 0.444 104 c N 7.423 125.628 118.600 -0.658 0.000 2.281 104 c HA 0.534 5.095 4.570 -0.015 0.000 0.336 104 c C 0.742 174.242 174.090 -0.983 0.000 1.217 104 c CA -0.105 55.784 56.329 -0.733 0.000 1.730 104 c CB -1.349 40.716 42.510 -0.741 0.000 2.338 104 c HN 0.971 nan 8.230 nan 0.000 0.521 105 T N 3.266 117.493 114.554 -0.545 0.000 2.766 105 T HA 0.359 4.701 4.350 -0.015 0.000 0.295 105 T C 1.240 175.766 174.700 -0.291 0.000 1.024 105 T CA 0.116 62.034 62.100 -0.303 0.000 1.018 105 T CB 1.062 69.893 68.868 -0.062 0.000 1.002 105 T HN 0.991 nan 8.240 nan 0.000 0.532 106 A N 0.342 123.068 122.820 -0.157 0.000 2.121 106 A HA 0.062 4.373 4.320 -0.015 0.000 0.218 106 A C 1.829 179.337 177.584 -0.126 0.000 1.154 106 A CA 0.955 52.908 52.037 -0.140 0.000 0.679 106 A CB -0.746 18.213 19.000 -0.068 0.000 0.795 106 A HN 0.882 nan 8.150 nan 0.000 0.458 107 E N -1.147 118.985 120.200 -0.115 0.000 2.465 107 E HA 0.337 4.678 4.350 -0.015 0.000 0.191 107 E C 1.082 177.607 176.600 -0.125 0.000 1.053 107 E CA 0.580 56.924 56.400 -0.093 0.000 0.869 107 E CB -0.074 29.588 29.700 -0.062 0.000 0.977 107 E HN 0.627 nan 8.360 nan 0.000 0.483 108 G N 0.646 109.326 108.800 -0.200 0.000 2.160 108 G HA2 -0.234 3.718 3.960 -0.015 0.000 0.251 108 G HA3 -0.234 3.718 3.960 -0.015 0.000 0.251 108 G C -0.224 174.504 174.900 -0.286 0.000 1.008 108 G CA -0.111 44.834 45.100 -0.258 0.000 0.724 108 G HN 0.131 nan 8.290 nan 0.000 0.514 109 L N -0.543 120.536 121.223 -0.240 0.000 2.325 109 L HA 0.600 4.931 4.340 -0.015 0.000 0.278 109 L C 0.632 177.383 176.870 -0.199 0.000 1.023 109 L CA -1.542 53.189 54.840 -0.181 0.000 0.811 109 L CB 0.751 42.778 42.059 -0.053 0.000 1.249 109 L HN 0.274 nan 8.230 nan 0.000 0.431 110 W N 2.884 124.155 121.300 -0.049 0.000 2.223 110 W HA 0.187 4.841 4.660 -0.010 0.000 0.334 110 W C 0.502 177.026 176.519 0.008 0.000 1.334 110 W CA -0.505 56.809 57.345 -0.053 0.000 1.246 110 W CB 0.223 29.639 29.460 -0.073 0.000 1.184 110 W HN 0.265 nan 8.180 nan 0.000 0.563 111 L N 4.413 125.835 121.223 0.331 0.000 2.578 111 L HA -0.087 4.244 4.340 -0.015 0.000 0.279 111 L C 0.191 177.221 176.870 0.266 0.000 1.227 111 L CA 0.933 55.936 54.840 0.272 0.000 0.900 111 L CB 0.034 42.281 42.059 0.313 0.000 1.144 111 L HN 0.423 nan 8.230 nan 0.000 0.496 112 Q N 4.592 124.499 119.800 0.179 0.000 2.257 112 Q HA 0.379 4.711 4.340 -0.015 0.000 0.262 112 Q C -0.699 175.389 176.000 0.146 0.000 0.997 112 Q CA -1.016 54.879 55.803 0.153 0.000 0.873 112 Q CB 1.739 30.539 28.738 0.103 0.000 1.312 112 Q HN 0.520 nan 8.270 nan 0.000 0.450 113 K N 1.916 122.402 120.400 0.143 0.000 2.298 113 K HA 0.116 4.427 4.320 -0.015 0.000 0.280 113 K C -0.579 176.067 176.600 0.076 0.000 1.032 113 K CA -0.453 55.910 56.287 0.128 0.000 0.958 113 K CB 0.521 33.093 32.500 0.119 0.000 0.978 113 K HN 0.486 nan 8.250 nan 0.000 0.472 114 D N 2.011 122.447 120.400 0.059 0.000 2.515 114 D HA -0.124 4.508 4.640 -0.015 0.000 0.232 114 D C 1.490 177.811 176.300 0.034 0.000 1.157 114 D CA 1.276 55.298 54.000 0.037 0.000 0.871 114 D CB 0.206 41.022 40.800 0.026 0.000 1.200 114 D HN 0.872 nan 8.370 nan 0.000 0.466 115 N N 0.067 118.782 118.700 0.026 0.000 3.158 115 N HA -0.296 4.436 4.740 -0.015 0.000 0.224 115 N C 0.870 176.396 175.510 0.026 0.000 0.158 115 N CA 2.168 55.231 53.050 0.022 0.000 3.883 115 N CB -1.678 nan 38.487 nan 0.000 1.031 115 N HN 0.870 nan 8.380 nan 0.000 0.236 116 S N -0.884 114.834 115.700 0.030 0.000 2.598 116 S HA 0.481 4.942 4.470 -0.015 0.000 0.256 116 S C 1.074 175.696 174.600 0.036 0.000 1.350 116 S CA 1.042 59.260 58.200 0.030 0.000 0.984 116 S CB 1.364 64.582 63.200 0.030 0.000 0.930 116 S HN 1.483 nan 8.310 nan 0.000 0.577 117 S N -0.205 115.515 115.700 0.034 0.000 2.548 117 S HA 0.294 4.755 4.470 -0.015 0.000 0.215 117 S C 0.485 175.112 174.600 0.045 0.000 0.976 117 S CA -0.389 57.835 58.200 0.041 0.000 0.908 117 S CB -0.818 62.404 63.200 0.036 0.000 0.781 117 S HN 0.529 nan 8.310 nan 0.000 0.519 118 L N 3.379 124.624 121.223 0.037 0.000 2.439 118 L HA 0.314 4.646 4.340 -0.015 0.000 0.269 118 L C -2.133 174.761 176.870 0.039 0.000 1.179 118 L CA -1.873 52.981 54.840 0.024 0.000 0.828 118 L CB 0.121 42.184 42.059 0.007 0.000 1.106 118 L HN 0.046 nan 8.230 nan 0.000 0.467 119 P HA -0.039 nan 4.420 nan 0.000 0.279 119 P C -0.970 176.354 177.300 0.040 0.000 1.239 119 P CA -0.596 62.515 63.100 0.018 0.000 0.789 119 P CB 0.576 32.180 31.700 -0.161 0.000 0.933 120 W N 5.770 127.055 121.300 -0.025 0.000 2.223 120 W HA 0.120 4.775 4.660 -0.009 0.000 0.334 120 W C -0.127 176.365 176.519 -0.044 0.000 1.334 120 W CA 0.589 57.932 57.345 -0.003 0.000 1.246 120 W CB 0.371 29.862 29.460 0.052 0.000 1.184 120 W HN 0.372 nan 8.180 nan 0.000 0.563 121 R N 4.319 124.202 120.500 -1.028 0.000 2.740 121 R HA 0.194 4.525 4.340 -0.015 0.000 0.273 121 R C -1.599 173.979 176.300 -1.203 0.000 0.998 121 R CA -1.166 54.300 56.100 -1.057 0.000 0.900 121 R CB 1.849 31.884 30.300 -0.441 0.000 1.223 121 R HN 0.318 nan 8.270 nan 0.000 0.466 122 D N 2.466 122.378 120.400 -0.813 0.000 2.440 122 D HA 0.194 4.825 4.640 -0.015 0.000 0.239 122 D C -0.258 176.056 176.300 0.023 0.000 1.084 122 D CA -0.424 53.417 54.000 -0.264 0.000 0.843 122 D CB 1.484 42.306 40.800 0.037 0.000 1.097 122 D HN 0.229 nan 8.370 nan 0.000 0.531 123 L N 3.262 124.476 121.223 -0.014 0.000 2.769 123 L HA 0.083 4.414 4.340 -0.015 0.000 0.240 123 L C 2.219 179.132 176.870 0.073 0.000 1.163 123 L CA 0.215 55.078 54.840 0.039 0.000 0.962 123 L CB -0.718 41.286 42.059 -0.090 0.000 1.258 123 L HN 0.386 nan 8.230 nan 0.000 0.513 124 S N -1.030 114.725 115.700 0.092 0.000 2.402 124 S HA -0.154 4.307 4.470 -0.015 0.000 0.229 124 S C 1.466 176.125 174.600 0.098 0.000 1.021 124 S CA 0.837 59.084 58.200 0.078 0.000 0.974 124 S CB -0.285 62.963 63.200 0.080 0.000 0.800 124 S HN 0.541 nan 8.310 nan 0.000 0.484 125 E N 0.059 120.345 120.200 0.145 0.000 2.472 125 E HA 0.005 4.346 4.350 -0.015 0.000 0.200 125 E C 0.799 177.470 176.600 0.118 0.000 1.046 125 E CA 0.727 57.208 56.400 0.135 0.000 0.871 125 E CB -0.276 29.531 29.700 0.179 0.000 0.806 125 E HN 0.619 nan 8.360 nan 0.000 0.533 126 c N 0.922 119.606 118.600 0.140 0.000 3.104 126 c HA 0.180 4.741 4.570 -0.015 0.000 0.284 126 c C 0.689 174.992 174.090 0.355 0.000 1.326 126 c CA -0.657 55.801 56.329 0.215 0.000 1.725 126 c CB -0.784 41.842 42.510 0.193 0.000 2.156 126 c HN 0.302 nan 8.230 nan 0.000 0.638 127 E N 1.989 122.287 120.200 0.163 0.000 2.404 127 E HA 0.117 4.458 4.350 -0.015 0.000 0.261 127 E C 0.343 176.787 176.600 -0.261 0.000 1.074 127 E CA 0.151 56.553 56.400 0.004 0.000 0.917 127 E CB 0.779 30.442 29.700 -0.061 0.000 0.965 127 E HN 0.490 nan 8.360 nan 0.000 0.433 128 E N 0.000 119.693 120.200 -0.845 0.000 2.725 128 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 128 E CA 0.000 55.686 56.400 -1.189 0.000 0.976 128 E CB 0.000 28.748 29.700 -1.586 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440