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 2rl8_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTcDLVGEKG KESEKELALL KRLTPLFQKS FESTVGXXXD MYSYVFRVcR DATA SEQUENCE EAGQHSSGAG LVQIQKSNGK ETVVGRFNET QIFQGSNWIM LIYKGGDEYD DATA SEQUENCE NHcGREQRRA VVMIScNRHT LADNFNPVSE ERGKVQDcFY LFEMDSSLAc DATA SEQUENCE S 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.620 176.600 0.034 0.000 0.988 4 K CA 0.000 56.336 56.287 0.082 0.000 0.838 4 K CB 0.000 32.599 32.500 0.164 0.000 1.064 5 T N -0.527 114.055 114.554 0.047 0.000 2.645 5 T HA 0.408 4.759 4.350 0.001 0.000 0.273 5 T C -0.633 174.110 174.700 0.072 0.000 0.960 5 T CA -0.443 61.587 62.100 -0.116 0.000 1.051 5 T CB 0.830 69.638 68.868 -0.100 0.000 1.366 5 T HN 0.666 nan 8.240 nan 0.000 0.536 6 c N 2.891 121.478 118.600 -0.021 0.000 2.634 6 c HA 0.367 4.938 4.570 0.001 0.000 0.418 6 c C -0.113 174.068 174.090 0.152 0.000 1.373 6 c CA -0.399 56.026 56.329 0.160 0.000 1.756 6 c CB -0.992 41.597 42.510 0.133 0.000 2.589 6 c HN 0.634 nan 8.230 nan 0.000 0.602 7 D N 3.436 123.932 120.400 0.160 0.000 2.256 7 D HA 0.513 5.154 4.640 0.001 0.000 0.240 7 D C -0.209 176.156 176.300 0.108 0.000 1.062 7 D CA -0.043 54.020 54.000 0.104 0.000 0.832 7 D CB 1.347 42.186 40.800 0.064 0.000 1.135 7 D HN 0.388 nan 8.370 nan 0.000 0.484 8 L N 0.764 122.044 121.223 0.095 0.000 2.400 8 L HA 0.436 4.776 4.340 0.001 0.000 0.264 8 L C 0.628 177.541 176.870 0.072 0.000 1.061 8 L CA -1.360 53.537 54.840 0.095 0.000 0.799 8 L CB 1.197 43.311 42.059 0.092 0.000 1.240 8 L HN 0.160 nan 8.230 nan 0.000 0.461 9 V N -0.702 119.253 119.914 0.068 0.000 2.740 9 V HA 0.765 4.885 4.120 0.001 0.000 0.303 9 V C 0.469 176.589 176.094 0.042 0.000 1.054 9 V CA 0.167 62.498 62.300 0.051 0.000 1.106 9 V CB 0.050 31.901 31.823 0.047 0.000 0.957 9 V HN 1.061 nan 8.190 nan 0.000 0.486 10 G N 2.436 111.256 108.800 0.033 0.000 2.555 10 G HA2 -0.013 3.948 3.960 0.001 0.000 0.686 10 G HA3 -0.013 3.948 3.960 0.001 0.000 0.686 10 G C -0.745 174.171 174.900 0.027 0.000 1.275 10 G CA -0.525 44.591 45.100 0.028 0.000 0.871 10 G HN 1.056 nan 8.290 nan 0.000 0.603 11 E N 0.380 120.593 120.200 0.022 0.000 2.390 11 E HA 0.204 4.555 4.350 0.001 0.000 0.261 11 E C 0.899 177.513 176.600 0.024 0.000 1.076 11 E CA -0.367 56.045 56.400 0.021 0.000 0.905 11 E CB 0.922 30.632 29.700 0.017 0.000 0.984 11 E HN 0.648 nan 8.360 nan 0.000 0.427 12 K N 0.212 120.626 120.400 0.023 0.000 2.484 12 K HA 0.029 4.350 4.320 0.001 0.000 0.280 12 K C 0.814 177.429 176.600 0.025 0.000 1.013 12 K CA 1.105 57.407 56.287 0.026 0.000 1.029 12 K CB -0.092 32.422 32.500 0.024 0.000 0.902 12 K HN 0.690 nan 8.250 nan 0.000 0.481 13 G N 3.634 112.451 108.800 0.028 0.000 2.179 13 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 13 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 13 G C 0.290 175.204 174.900 0.023 0.000 0.977 13 G CA 0.629 45.744 45.100 0.025 0.000 0.641 13 G HN 0.700 nan 8.290 nan 0.000 0.533 14 K N 0.117 120.532 120.400 0.024 0.000 2.536 14 K HA 0.279 4.600 4.320 0.001 0.000 0.203 14 K C 0.263 176.878 176.600 0.025 0.000 1.063 14 K CA -0.229 56.072 56.287 0.022 0.000 1.063 14 K CB 0.770 33.281 32.500 0.019 0.000 0.843 14 K HN 0.453 nan 8.250 nan 0.000 0.521 15 E N 1.201 121.420 120.200 0.032 0.000 2.369 15 E HA 0.067 4.418 4.350 0.001 0.000 0.255 15 E C -0.047 176.574 176.600 0.035 0.000 1.172 15 E CA -0.280 56.142 56.400 0.037 0.000 0.932 15 E CB 0.620 30.348 29.700 0.048 0.000 1.040 15 E HN -0.041 nan 8.360 nan 0.000 0.454 16 S N 0.494 116.217 115.700 0.038 0.000 2.544 16 S HA -0.088 4.382 4.470 0.001 0.000 0.290 16 S C 0.630 175.251 174.600 0.036 0.000 1.276 16 S CA -0.018 58.202 58.200 0.034 0.000 1.075 16 S CB 0.172 63.395 63.200 0.039 0.000 0.849 16 S HN 0.489 nan 8.310 nan 0.000 0.494 17 E N 3.838 124.055 120.200 0.027 0.000 2.153 17 E HA -0.151 4.200 4.350 0.001 0.000 0.194 17 E C 1.846 178.462 176.600 0.027 0.000 0.988 17 E CA 1.117 57.532 56.400 0.025 0.000 0.811 17 E CB 0.019 29.729 29.700 0.016 0.000 0.746 17 E HN 0.708 nan 8.360 nan 0.000 0.466 18 K N 0.937 121.353 120.400 0.027 0.000 2.025 18 K HA -0.143 4.178 4.320 0.001 0.000 0.207 18 K C 2.086 178.714 176.600 0.046 0.000 1.049 18 K CA 1.152 57.456 56.287 0.029 0.000 0.933 18 K CB -0.035 32.482 32.500 0.029 0.000 0.714 18 K HN 0.132 nan 8.250 nan 0.000 0.438 19 E N 0.947 121.184 120.200 0.062 0.000 2.072 19 E HA -0.145 4.206 4.350 0.001 0.000 0.191 19 E C 2.145 178.792 176.600 0.078 0.000 0.985 19 E CA 0.830 57.280 56.400 0.083 0.000 0.801 19 E CB -0.095 29.662 29.700 0.096 0.000 0.750 19 E HN 0.227 nan 8.360 nan 0.000 0.452 20 L N 0.676 121.939 121.223 0.065 0.000 2.083 20 L HA -0.192 4.149 4.340 0.001 0.000 0.209 20 L C 2.594 179.497 176.870 0.056 0.000 1.083 20 L CA 1.010 55.889 54.840 0.065 0.000 0.752 20 L CB -0.457 41.633 42.059 0.052 0.000 0.899 20 L HN 0.136 nan 8.230 nan 0.000 0.433 21 A N -0.090 122.753 122.820 0.039 0.000 1.933 21 A HA -0.147 4.173 4.320 0.001 0.000 0.218 21 A C 2.244 179.841 177.584 0.023 0.000 1.175 21 A CA 1.324 53.374 52.037 0.023 0.000 0.628 21 A CB -0.579 18.428 19.000 0.011 0.000 0.814 21 A HN 0.362 nan 8.150 nan 0.000 0.444 22 L N -0.715 120.529 121.223 0.035 0.000 2.093 22 L HA -0.117 4.224 4.340 0.001 0.000 0.208 22 L C 2.485 179.394 176.870 0.065 0.000 1.085 22 L CA 0.752 55.612 54.840 0.034 0.000 0.755 22 L CB -0.404 41.678 42.059 0.037 0.000 0.904 22 L HN 0.374 nan 8.230 nan 0.000 0.435 23 L N -0.168 121.117 121.223 0.102 0.000 2.083 23 L HA -0.240 4.101 4.340 0.001 0.000 0.209 23 L C 2.672 179.621 176.870 0.132 0.000 1.083 23 L CA 1.301 56.249 54.840 0.181 0.000 0.752 23 L CB -0.457 41.725 42.059 0.205 0.000 0.899 23 L HN 0.270 nan 8.230 nan 0.000 0.433 24 K N 0.454 120.888 120.400 0.057 0.000 2.057 24 K HA -0.224 4.097 4.320 0.001 0.000 0.207 24 K C 2.346 178.901 176.600 -0.075 0.000 1.049 24 K CA 1.222 57.500 56.287 -0.016 0.000 0.931 24 K CB -0.035 32.461 32.500 -0.006 0.000 0.714 24 K HN 0.110 nan 8.250 nan 0.000 0.440 25 R N 0.644 121.120 120.500 -0.040 0.000 2.120 25 R HA -0.063 4.278 4.340 0.001 0.000 0.234 25 R C 1.767 178.021 176.300 -0.078 0.000 1.123 25 R CA 1.112 57.179 56.100 -0.054 0.000 0.975 25 R CB -0.070 30.211 30.300 -0.031 0.000 0.866 25 R HN 0.261 nan 8.270 nan 0.000 0.446 26 L N 0.318 121.507 121.223 -0.057 0.000 2.591 26 L HA 0.047 4.388 4.340 0.001 0.000 0.228 26 L C 1.627 178.308 176.870 -0.316 0.000 1.133 26 L CA 0.161 54.972 54.840 -0.048 0.000 0.880 26 L CB -0.002 42.132 42.059 0.125 0.000 1.033 26 L HN 0.186 nan 8.230 nan 0.000 0.450 27 T N 1.006 115.181 114.554 -0.630 0.000 2.685 27 T HA -0.122 4.229 4.350 0.001 0.000 0.268 27 T C -0.455 173.759 174.700 -0.810 0.000 1.034 27 T CA 1.515 62.828 62.100 -1.310 0.000 1.149 27 T CB -1.032 67.396 68.868 -0.732 0.000 0.860 27 T HN 0.343 nan 8.240 nan 0.000 0.449 28 P HA 0.038 nan 4.420 nan 0.000 0.228 28 P C 1.078 178.321 177.300 -0.094 0.000 1.151 28 P CA 0.856 63.843 63.100 -0.190 0.000 0.770 28 P CB -0.244 31.389 31.700 -0.111 0.000 0.786 29 L N -2.920 118.270 121.223 -0.055 0.000 2.554 29 L HA 0.108 4.449 4.340 0.001 0.000 0.225 29 L C 2.243 179.233 176.870 0.200 0.000 1.104 29 L CA 0.029 54.943 54.840 0.123 0.000 0.866 29 L CB -0.693 41.497 42.059 0.217 0.000 1.047 29 L HN -0.190 nan 8.230 nan 0.000 0.468 30 F N 1.833 121.742 119.950 -0.067 0.000 2.120 30 F HA -0.292 4.236 4.527 0.001 0.000 0.300 30 F C 2.732 178.436 175.800 -0.159 0.000 1.095 30 F CA 1.481 59.406 58.000 -0.125 0.000 1.249 30 F CB -1.130 37.802 39.000 -0.114 0.000 0.995 30 F HN 0.358 nan 8.300 nan 0.000 0.480 31 Q N 0.617 120.458 119.800 0.068 0.000 2.436 31 Q HA -0.072 4.269 4.340 0.001 0.000 0.209 31 Q C 0.374 176.297 176.000 -0.128 0.000 0.965 31 Q CA 0.743 56.522 55.803 -0.039 0.000 0.910 31 Q CB -0.254 28.462 28.738 -0.037 0.000 0.980 31 Q HN 0.289 nan 8.270 nan 0.000 0.491 32 K N 0.879 121.171 120.400 -0.181 0.000 2.098 32 K HA 0.400 4.721 4.320 0.001 0.000 0.244 32 K C -0.633 175.616 176.600 -0.585 0.000 1.014 32 K CA -0.346 55.701 56.287 -0.400 0.000 0.917 32 K CB 1.488 33.681 32.500 -0.512 0.000 1.072 32 K HN -0.052 nan 8.250 nan 0.000 0.477 33 S N 0.846 116.076 115.700 -0.784 0.000 2.547 33 S HA 0.643 5.114 4.470 0.001 0.000 0.281 33 S C -1.689 172.383 174.600 -0.879 0.000 1.118 33 S CA -0.792 57.014 58.200 -0.656 0.000 0.947 33 S CB 0.386 63.387 63.200 -0.333 0.000 1.053 33 S HN 0.376 nan 8.310 nan 0.000 0.482 34 F N 2.041 121.871 119.950 -0.201 0.000 2.520 34 F HA 0.618 5.146 4.527 0.002 0.000 0.322 34 F C 0.281 176.011 175.800 -0.116 0.000 1.103 34 F CA -0.650 57.252 58.000 -0.164 0.000 0.926 34 F CB 1.993 40.814 39.000 -0.298 0.000 1.154 34 F HN 0.576 nan 8.300 nan 0.000 0.453 35 E N 0.943 121.332 120.200 0.315 0.000 2.293 35 E HA 0.497 4.848 4.350 0.001 0.000 0.270 35 E C -0.969 175.979 176.600 0.579 0.000 0.879 35 E CA -0.760 55.875 56.400 0.392 0.000 0.756 35 E CB 1.783 31.614 29.700 0.217 0.000 1.208 35 E HN 0.670 nan 8.360 nan 0.000 0.428 36 S N 1.702 117.769 115.700 0.612 0.000 2.584 36 S HA 0.286 4.757 4.470 0.001 0.000 0.270 36 S C 0.493 175.257 174.600 0.273 0.000 1.346 36 S CA -0.219 58.229 58.200 0.413 0.000 1.018 36 S CB 1.135 64.587 63.200 0.419 0.000 0.899 36 S HN 0.597 nan 8.310 nan 0.000 0.542 37 T N -2.810 111.858 114.554 0.190 0.000 2.797 37 T HA 0.663 5.014 4.350 0.001 0.000 0.267 37 T C 0.653 175.422 174.700 0.114 0.000 0.986 37 T CA -0.241 61.945 62.100 0.142 0.000 0.999 37 T CB 0.482 69.421 68.868 0.118 0.000 1.508 37 T HN 1.399 nan 8.240 nan 0.000 0.595 38 V N -1.040 118.926 119.914 0.086 0.000 1.679 38 V HA 0.071 4.192 4.120 0.001 0.000 0.153 38 V C 1.159 177.291 176.094 0.062 0.000 2.455 38 V CA 1.336 63.676 62.300 0.067 0.000 3.201 38 V CB -2.157 29.707 31.823 0.068 0.000 1.244 38 V HN 2.338 nan 8.190 nan 0.000 1.149 44 M N -1.397 118.144 119.600 -0.099 0.000 2.960 44 M HA -0.250 4.231 4.480 0.001 0.000 0.197 44 M C -1.405 174.643 176.300 -0.420 0.000 0.614 44 M CA 1.299 56.415 55.300 -0.307 0.000 0.753 44 M CB -0.711 31.611 32.600 -0.463 0.000 2.701 44 M HN 0.347 nan 8.290 nan 0.000 0.285 45 Y N 0.241 120.547 120.300 0.010 0.000 2.524 45 Y HA 0.732 5.283 4.550 0.001 0.000 0.344 45 Y C 0.027 175.870 175.900 -0.096 0.000 1.012 45 Y CA -0.378 57.666 58.100 -0.093 0.000 1.068 45 Y CB 1.952 40.304 38.460 -0.179 0.000 1.249 45 Y HN 0.121 nan 8.280 nan 0.000 0.468 46 S N 0.981 116.672 115.700 -0.015 0.000 2.566 46 S HA 0.759 5.230 4.470 0.001 0.000 0.298 46 S C -1.929 172.578 174.600 -0.155 0.000 1.083 46 S CA -0.443 57.782 58.200 0.043 0.000 0.978 46 S CB 0.589 63.837 63.200 0.080 0.000 1.073 46 S HN 0.461 nan 8.310 nan 0.000 0.491 47 Y N 1.097 121.571 120.300 0.290 0.000 2.425 47 Y HA 0.628 5.179 4.550 0.002 0.000 0.344 47 Y C -0.418 175.678 175.900 0.326 0.000 0.969 47 Y CA -0.827 57.464 58.100 0.319 0.000 1.052 47 Y CB 2.024 40.760 38.460 0.460 0.000 1.215 47 Y HN 0.381 nan 8.280 nan 0.000 0.451 48 V N 4.303 124.407 119.914 0.317 0.000 2.540 48 V HA 0.437 4.557 4.120 0.001 0.000 0.302 48 V C -1.243 174.916 176.094 0.108 0.000 1.035 48 V CA -0.923 61.476 62.300 0.165 0.000 0.873 48 V CB 1.765 33.636 31.823 0.081 0.000 0.992 48 V HN 0.579 nan 8.190 nan 0.000 0.428 49 F N 5.484 125.269 119.950 -0.275 0.000 2.540 49 F HA 0.828 5.356 4.527 0.001 0.000 0.317 49 F C -0.364 175.380 175.800 -0.092 0.000 1.104 49 F CA -0.746 57.079 58.000 -0.292 0.000 0.913 49 F CB 1.654 40.173 39.000 -0.801 0.000 1.170 49 F HN 0.412 nan 8.300 nan 0.000 0.450 50 R N 3.729 123.854 120.500 -0.625 0.000 2.771 50 R HA 0.655 4.995 4.340 0.001 0.000 0.274 50 R C -1.795 174.094 176.300 -0.685 0.000 0.987 50 R CA -1.306 54.406 56.100 -0.647 0.000 0.908 50 R CB 2.493 32.580 30.300 -0.356 0.000 1.213 50 R HN 0.475 nan 8.270 nan 0.000 0.468 51 V N 1.954 121.576 119.914 -0.486 0.000 2.348 51 V HA 0.064 4.185 4.120 0.001 0.000 0.270 51 V C 0.444 176.257 176.094 -0.468 0.000 1.037 51 V CA -0.430 61.730 62.300 -0.233 0.000 0.872 51 V CB 0.798 32.641 31.823 0.032 0.000 1.002 51 V HN 1.052 nan 8.190 nan 0.000 0.464 52 c N 4.623 122.938 118.600 -0.476 0.000 4.331 52 c HA -0.131 4.440 4.570 0.001 0.000 0.293 52 c C 0.829 174.092 174.090 -1.378 0.000 1.436 52 c CA 0.433 56.202 56.329 -0.934 0.000 1.993 52 c CB -2.567 39.253 42.510 -1.150 0.000 1.266 52 c HN 0.881 nan 8.230 nan 0.000 0.795 53 R N -0.110 119.655 120.500 -1.225 0.000 2.774 53 R HA 0.519 4.859 4.340 0.001 0.000 0.272 53 R C -0.364 175.580 176.300 -0.593 0.000 1.000 53 R CA -0.792 54.734 56.100 -0.955 0.000 0.906 53 R CB 0.814 30.812 30.300 -0.505 0.000 1.227 53 R HN 0.337 nan 8.270 nan 0.000 0.468 54 E N 0.989 121.070 120.200 -0.198 0.000 2.493 54 E HA 0.103 4.454 4.350 0.001 0.000 0.255 54 E C 0.154 176.733 176.600 -0.035 0.000 0.999 54 E CA 0.453 56.902 56.400 0.082 0.000 0.934 54 E CB 0.783 30.531 29.700 0.080 0.000 0.940 54 E HN 0.638 nan 8.360 nan 0.000 0.473 55 A N 3.963 126.782 122.820 -0.001 0.000 2.252 55 A HA 0.353 4.674 4.320 0.001 0.000 0.213 55 A C 1.023 178.601 177.584 -0.010 0.000 1.188 55 A CA 0.485 52.504 52.037 -0.031 0.000 0.863 55 A CB 0.131 19.128 19.000 -0.005 0.000 0.893 55 A HN 0.614 nan 8.150 nan 0.000 0.495 56 G N -1.687 107.117 108.800 0.007 0.000 2.531 56 G HA2 0.470 4.431 3.960 0.001 0.000 0.313 56 G HA3 0.470 4.431 3.960 0.001 0.000 0.313 56 G C -0.005 174.867 174.900 -0.046 0.000 1.238 56 G CA -0.206 44.898 45.100 0.008 0.000 0.994 56 G HN 0.045 nan 8.290 nan 0.000 0.493 57 Q N -0.544 119.185 119.800 -0.118 0.000 2.172 57 Q HA 0.146 4.487 4.340 0.001 0.000 0.217 57 Q C 0.057 175.760 176.000 -0.496 0.000 0.832 57 Q CA -0.022 55.611 55.803 -0.284 0.000 1.010 57 Q CB 0.553 29.091 28.738 -0.334 0.000 1.133 57 Q HN 0.673 nan 8.270 nan 0.000 0.489 58 H N -0.430 118.630 119.070 -0.016 0.000 2.567 58 H HA 0.230 4.787 4.556 0.001 0.000 0.267 58 H C 0.029 175.344 175.328 -0.022 0.000 1.148 58 H CA -0.412 55.625 56.048 -0.018 0.000 1.031 58 H CB 0.943 30.694 29.762 -0.019 0.000 1.691 58 H HN 0.009 nan 8.280 nan 0.000 0.588 59 S N 0.603 116.323 115.700 0.033 0.000 3.614 59 S HA -0.165 4.306 4.470 0.001 0.000 0.360 59 S C 1.324 175.928 174.600 0.007 0.000 1.023 59 S CA 0.865 59.074 58.200 0.015 0.000 1.114 59 S CB -1.279 61.926 63.200 0.008 0.000 0.907 59 S HN 0.459 nan 8.310 nan 0.000 0.470 60 S N -0.319 115.387 115.700 0.010 0.000 2.575 60 S HA 0.403 4.874 4.470 0.001 0.000 0.215 60 S C 1.608 176.144 174.600 -0.107 0.000 0.966 60 S CA 0.405 58.587 58.200 -0.031 0.000 0.911 60 S CB 0.564 63.759 63.200 -0.009 0.000 0.780 60 S HN 1.601 nan 8.310 nan 0.000 0.514 61 G N 1.652 110.378 108.800 -0.123 0.000 2.147 61 G HA2 -0.174 3.786 3.960 0.001 0.000 0.244 61 G HA3 -0.174 3.786 3.960 0.001 0.000 0.244 61 G C 0.108 174.785 174.900 -0.371 0.000 1.005 61 G CA -0.067 44.833 45.100 -0.334 0.000 0.713 61 G HN 0.822 nan 8.290 nan 0.000 0.515 62 A N -0.308 122.448 122.820 -0.106 0.000 2.440 62 A HA 0.707 5.028 4.320 0.001 0.000 0.251 62 A C 1.540 179.157 177.584 0.055 0.000 1.089 62 A CA 1.116 53.117 52.037 -0.060 0.000 0.779 62 A CB 0.875 19.870 19.000 -0.008 0.000 1.022 62 A HN 1.456 nan 8.150 nan 0.000 0.492 63 G N 0.679 109.438 108.800 -0.069 0.000 2.762 63 G HA2 0.412 4.373 3.960 0.001 0.000 0.209 63 G HA3 0.412 4.373 3.960 0.001 0.000 0.209 63 G C 0.087 175.118 174.900 0.219 0.000 1.134 63 G CA 0.297 45.314 45.100 -0.138 0.000 0.781 63 G HN 0.676 nan 8.290 nan 0.000 0.528 64 L N 1.100 122.441 121.223 0.196 0.000 2.543 64 L HA 0.573 4.914 4.340 0.001 0.000 0.265 64 L C -1.062 175.870 176.870 0.105 0.000 0.945 64 L CA -1.045 53.922 54.840 0.212 0.000 0.869 64 L CB 2.360 44.548 42.059 0.216 0.000 1.294 64 L HN 0.007 nan 8.230 nan 0.000 0.405 65 V N 1.261 121.237 119.914 0.103 0.000 2.960 65 V HA 0.633 4.754 4.120 0.001 0.000 0.315 65 V C -1.022 175.108 176.094 0.060 0.000 1.087 65 V CA -0.640 61.693 62.300 0.056 0.000 0.982 65 V CB 1.795 33.643 31.823 0.041 0.000 1.039 65 V HN 0.893 nan 8.190 nan 0.000 0.437 66 Q N 2.139 121.900 119.800 -0.064 0.000 2.333 66 Q HA 0.661 5.002 4.340 0.001 0.000 0.268 66 Q C -1.625 174.281 176.000 -0.158 0.000 1.007 66 Q CA -0.687 54.941 55.803 -0.291 0.000 0.810 66 Q CB 1.891 30.405 28.738 -0.374 0.000 1.264 66 Q HN 0.882 nan 8.270 nan 0.000 0.452 67 I N 3.590 124.087 120.570 -0.122 0.000 2.362 67 I HA 0.219 4.390 4.170 0.001 0.000 0.289 67 I C -0.195 175.987 176.117 0.109 0.000 0.994 67 I CA -0.676 60.633 61.300 0.014 0.000 1.158 67 I CB 1.903 39.915 38.000 0.021 0.000 1.315 67 I HN 0.594 nan 8.210 nan 0.000 0.451 68 Q N 6.316 126.214 119.800 0.163 0.000 2.293 68 Q HA 0.145 4.486 4.340 0.001 0.000 0.263 68 Q C 0.557 176.565 176.000 0.014 0.000 1.002 68 Q CA -0.205 55.671 55.803 0.121 0.000 0.910 68 Q CB 1.039 29.853 28.738 0.126 0.000 1.185 68 Q HN 0.559 nan 8.270 nan 0.000 0.401 69 K N 1.408 121.784 120.400 -0.040 0.000 2.097 69 K HA -0.168 4.153 4.320 0.001 0.000 0.206 69 K C 1.994 178.579 176.600 -0.024 0.000 1.049 69 K CA 1.730 58.001 56.287 -0.026 0.000 0.933 69 K CB 0.017 32.495 32.500 -0.036 0.000 0.717 69 K HN 0.709 nan 8.250 nan 0.000 0.442 70 S N 1.238 116.911 115.700 -0.045 0.000 2.423 70 S HA -0.148 4.322 4.470 0.001 0.000 0.231 70 S C 1.352 175.946 174.600 -0.011 0.000 1.014 70 S CA 1.314 59.496 58.200 -0.030 0.000 0.965 70 S CB -0.485 62.689 63.200 -0.043 0.000 0.785 70 S HN 0.560 nan 8.310 nan 0.000 0.495 71 N N -1.225 117.474 118.700 -0.002 0.000 2.143 71 N HA 0.341 5.082 4.740 0.001 0.000 0.222 71 N C 1.077 176.600 175.510 0.022 0.000 1.264 71 N CA 0.064 53.121 53.050 0.010 0.000 0.897 71 N CB 0.591 39.085 38.487 0.012 0.000 1.092 71 N HN 0.478 nan 8.380 nan 0.000 0.516 72 G N 2.039 110.856 108.800 0.027 0.000 2.168 72 G HA2 -0.390 3.571 3.960 0.001 0.000 0.263 72 G HA3 -0.390 3.571 3.960 0.001 0.000 0.263 72 G C -0.037 174.896 174.900 0.056 0.000 0.977 72 G CA 0.513 45.639 45.100 0.043 0.000 0.659 72 G HN 0.567 nan 8.290 nan 0.000 0.533 73 K N 0.968 121.397 120.400 0.047 0.000 2.436 73 K HA 0.258 4.579 4.320 0.001 0.000 0.282 73 K C 0.067 176.694 176.600 0.045 0.000 1.044 73 K CA 0.129 56.439 56.287 0.038 0.000 1.028 73 K CB 0.191 32.718 32.500 0.044 0.000 0.919 73 K HN 0.391 nan 8.250 nan 0.000 0.474 74 E N 3.323 123.541 120.200 0.030 0.000 2.109 74 E HA 0.144 4.495 4.350 0.001 0.000 0.278 74 E C -1.254 175.340 176.600 -0.011 0.000 0.954 74 E CA -0.573 55.851 56.400 0.041 0.000 0.779 74 E CB 1.310 31.097 29.700 0.145 0.000 1.093 74 E HN 0.504 nan 8.360 nan 0.000 0.401 75 T N 3.060 117.594 114.554 -0.033 0.000 2.794 75 T HA 0.253 4.604 4.350 0.001 0.000 0.280 75 T C -0.389 174.266 174.700 -0.074 0.000 0.987 75 T CA -0.603 61.458 62.100 -0.066 0.000 0.993 75 T CB 1.290 70.101 68.868 -0.095 0.000 0.939 75 T HN 0.195 nan 8.240 nan 0.000 0.449 76 V N 4.773 124.645 119.914 -0.069 0.000 2.427 76 V HA 0.075 4.196 4.120 0.001 0.000 0.268 76 V C 1.301 177.340 176.094 -0.091 0.000 1.046 76 V CA 0.008 62.273 62.300 -0.059 0.000 0.970 76 V CB 0.934 32.725 31.823 -0.052 0.000 1.001 76 V HN 0.842 nan 8.190 nan 0.000 0.476 77 V N 4.162 124.022 119.914 -0.090 0.000 2.535 77 V HA 0.302 4.423 4.120 0.001 0.000 0.246 77 V C 1.118 177.225 176.094 0.021 0.000 1.045 77 V CA 1.512 63.728 62.300 -0.141 0.000 1.058 77 V CB -0.070 31.626 31.823 -0.210 0.000 0.689 77 V HN 0.955 nan 8.190 nan 0.000 0.461 78 G N -0.473 108.370 108.800 0.072 0.000 2.732 78 G HA2 0.599 4.559 3.960 0.001 0.000 0.296 78 G HA3 0.599 4.559 3.960 0.001 0.000 0.296 78 G C -1.342 173.552 174.900 -0.010 0.000 1.448 78 G CA -0.833 44.346 45.100 0.132 0.000 0.911 78 G HN 0.060 nan 8.290 nan 0.000 0.528 79 R N 0.507 120.953 120.500 -0.089 0.000 2.460 79 R HA 0.356 4.697 4.340 0.001 0.000 0.303 79 R C 0.755 176.802 176.300 -0.422 0.000 0.968 79 R CA -0.868 55.051 56.100 -0.302 0.000 0.889 79 R CB 1.311 31.447 30.300 -0.274 0.000 1.123 79 R HN 0.618 nan 8.270 nan 0.000 0.455 80 F N 1.078 120.684 119.950 -0.573 0.000 2.771 80 F HA -0.012 4.516 4.527 0.001 0.000 0.299 80 F C 1.376 177.081 175.800 -0.159 0.000 1.177 80 F CA -0.020 57.659 58.000 -0.536 0.000 1.450 80 F CB -0.240 38.424 39.000 -0.561 0.000 1.114 80 F HN 0.410 nan 8.300 nan 0.000 0.587 81 N N 1.097 119.587 118.700 -0.351 0.000 2.461 81 N HA -0.093 4.648 4.740 0.001 0.000 0.188 81 N C -0.313 175.176 175.510 -0.035 0.000 1.134 81 N CA 0.372 53.323 53.050 -0.166 0.000 0.878 81 N CB -0.496 37.833 38.487 -0.263 0.000 0.972 81 N HN 0.606 nan 8.380 nan 0.000 0.456 82 E N 0.195 120.404 120.200 0.015 0.000 3.666 82 E HA 0.192 4.542 4.350 0.001 0.000 0.230 82 E C -0.994 175.726 176.600 0.200 0.000 1.235 82 E CA -0.260 56.191 56.400 0.085 0.000 1.096 82 E CB 0.787 30.523 29.700 0.060 0.000 1.287 82 E HN 0.089 nan 8.360 nan 0.000 0.406 83 T N 1.274 115.968 114.554 0.234 0.000 2.867 83 T HA 0.330 4.680 4.350 0.001 0.000 0.282 83 T C -0.402 174.425 174.700 0.212 0.000 1.000 83 T CA -0.425 61.864 62.100 0.314 0.000 1.042 83 T CB 1.812 70.896 68.868 0.360 0.000 0.973 83 T HN 0.220 nan 8.240 nan 0.000 0.465 84 Q N 2.452 122.370 119.800 0.197 0.000 2.347 84 Q HA 0.760 5.101 4.340 0.001 0.000 0.271 84 Q C -1.818 174.297 176.000 0.193 0.000 1.064 84 Q CA -0.809 55.110 55.803 0.193 0.000 0.800 84 Q CB 1.962 30.824 28.738 0.208 0.000 1.304 84 Q HN 0.733 nan 8.270 nan 0.000 0.438 85 I N 4.549 125.256 120.570 0.229 0.000 2.644 85 I HA 0.597 4.768 4.170 0.001 0.000 0.291 85 I C -1.910 174.372 176.117 0.275 0.000 1.180 85 I CA -0.779 60.620 61.300 0.164 0.000 1.040 85 I CB 1.303 39.362 38.000 0.099 0.000 1.255 85 I HN 0.754 nan 8.210 nan 0.000 0.422 86 F N 4.824 124.805 119.950 0.052 0.000 2.662 86 F HA 0.733 5.260 4.527 0.001 0.000 0.312 86 F C -1.425 174.328 175.800 -0.079 0.000 1.113 86 F CA -0.710 57.295 58.000 0.008 0.000 0.951 86 F CB 1.185 40.210 39.000 0.043 0.000 1.344 86 F HN 0.526 nan 8.300 nan 0.000 0.462 87 Q N 1.007 120.747 119.800 -0.100 0.000 2.451 87 Q HA 0.891 5.231 4.340 0.001 0.000 0.281 87 Q C -1.100 174.357 176.000 -0.906 0.000 1.099 87 Q CA -1.090 54.368 55.803 -0.575 0.000 0.806 87 Q CB 2.646 31.165 28.738 -0.365 0.000 1.419 87 Q HN 1.140 nan 8.270 nan 0.000 0.427 88 G N 0.121 107.878 108.800 -1.739 0.000 3.251 88 G HA2 0.375 4.336 3.960 0.001 0.000 0.248 88 G HA3 0.375 4.336 3.960 0.001 0.000 0.248 88 G C 0.034 174.459 174.900 -0.791 0.000 1.320 88 G CA -0.380 43.924 45.100 -1.326 0.000 0.982 88 G HN 0.570 nan 8.290 nan 0.000 0.575 89 S N 0.864 116.347 115.700 -0.361 0.000 2.365 89 S HA -0.159 4.312 4.470 0.001 0.000 0.221 89 S C 1.518 176.018 174.600 -0.166 0.000 1.037 89 S CA 1.762 59.866 58.200 -0.161 0.000 1.060 89 S CB -0.258 62.944 63.200 0.004 0.000 0.974 89 S HN 0.783 nan 8.310 nan 0.000 0.427 90 N N 0.134 118.792 118.700 -0.070 0.000 2.480 90 N HA 0.122 4.863 4.740 0.001 0.000 0.281 90 N C -0.634 174.944 175.510 0.114 0.000 1.381 90 N CA -0.499 52.558 53.050 0.011 0.000 0.903 90 N CB -0.019 38.515 38.487 0.078 0.000 1.274 90 N HN 0.694 nan 8.380 nan 0.000 0.505 91 W N -0.357 120.925 121.300 -0.030 0.000 3.066 91 W HA 0.644 5.304 4.660 0.000 0.000 0.330 91 W C -2.067 174.406 176.519 -0.078 0.000 1.253 91 W CA -1.001 56.313 57.345 -0.053 0.000 1.187 91 W CB 0.560 29.986 29.460 -0.057 0.000 1.434 91 W HN -0.285 nan 8.180 nan 0.000 0.572 92 I N 2.626 123.309 120.570 0.188 0.000 2.569 92 I HA 0.347 4.518 4.170 0.001 0.000 0.290 92 I C -0.682 175.478 176.117 0.072 0.000 1.088 92 I CA -0.993 60.311 61.300 0.006 0.000 1.047 92 I CB 2.546 40.516 38.000 -0.050 0.000 1.237 92 I HN 0.419 nan 8.210 nan 0.000 0.421 93 M N 6.933 126.444 119.600 -0.149 0.000 2.205 93 M HA 0.567 5.048 4.480 0.001 0.000 0.344 93 M C -1.919 174.186 176.300 -0.324 0.000 1.085 93 M CA -0.681 54.426 55.300 -0.321 0.000 1.001 93 M CB 1.685 33.872 32.600 -0.688 0.000 1.626 93 M HN 0.502 nan 8.290 nan 0.000 0.442 94 L N 6.847 127.954 121.223 -0.192 0.000 2.362 94 L HA 0.723 5.064 4.340 0.001 0.000 0.275 94 L C -1.719 175.041 176.870 -0.184 0.000 0.998 94 L CA -0.284 54.458 54.840 -0.164 0.000 0.820 94 L CB 1.694 43.658 42.059 -0.158 0.000 1.270 94 L HN 0.751 nan 8.230 nan 0.000 0.415 95 I N 5.062 125.568 120.570 -0.108 0.000 2.498 95 I HA 0.338 4.509 4.170 0.001 0.000 0.290 95 I C -1.404 174.758 176.117 0.075 0.000 1.032 95 I CA -0.674 60.614 61.300 -0.019 0.000 1.073 95 I CB 1.825 39.881 38.000 0.093 0.000 1.251 95 I HN 0.432 nan 8.210 nan 0.000 0.426 96 Y N 5.362 125.748 120.300 0.143 0.000 2.328 96 Y HA 0.488 5.039 4.550 0.002 0.000 0.333 96 Y C 0.170 176.142 175.900 0.120 0.000 0.958 96 Y CA -1.160 57.022 58.100 0.136 0.000 1.167 96 Y CB 1.374 39.924 38.460 0.150 0.000 1.151 96 Y HN 0.417 nan 8.280 nan 0.000 0.470 97 K N 0.427 120.981 120.400 0.256 0.000 2.526 97 K HA 0.640 4.961 4.320 0.001 0.000 0.256 97 K C 0.633 177.301 176.600 0.113 0.000 1.035 97 K CA -0.423 55.968 56.287 0.174 0.000 1.011 97 K CB 0.716 33.298 32.500 0.138 0.000 1.343 97 K HN 0.744 nan 8.250 nan 0.000 0.510 98 G N 0.037 108.886 108.800 0.082 0.000 2.176 98 G HA2 -0.221 3.740 3.960 0.001 0.000 0.252 98 G HA3 -0.221 3.740 3.960 0.001 0.000 0.252 98 G C 0.362 175.267 174.900 0.010 0.000 1.024 98 G CA 0.100 45.220 45.100 0.033 0.000 0.755 98 G HN 0.752 nan 8.290 nan 0.000 0.507 99 G N -0.871 107.948 108.800 0.032 0.000 2.621 99 G HA2 0.479 4.440 3.960 0.001 0.000 0.271 99 G HA3 0.479 4.440 3.960 0.001 0.000 0.271 99 G C -0.043 174.838 174.900 -0.031 0.000 1.236 99 G CA -0.107 44.989 45.100 -0.008 0.000 0.958 99 G HN 0.237 nan 8.290 nan 0.000 0.512 100 D N 0.313 120.673 120.400 -0.066 0.000 2.423 100 D HA 0.120 4.761 4.640 0.001 0.000 0.238 100 D C 0.611 176.857 176.300 -0.089 0.000 1.142 100 D CA 0.584 54.542 54.000 -0.070 0.000 0.884 100 D CB 0.844 41.594 40.800 -0.082 0.000 1.199 100 D HN 0.340 nan 8.370 nan 0.000 0.438 101 E N 0.608 120.787 120.200 -0.036 0.000 2.383 101 E HA 0.080 4.431 4.350 0.001 0.000 0.264 101 E C -0.333 176.271 176.600 0.008 0.000 1.050 101 E CA -0.199 56.208 56.400 0.011 0.000 0.896 101 E CB 0.505 30.240 29.700 0.058 0.000 0.982 101 E HN 0.310 nan 8.360 nan 0.000 0.424 102 Y N 1.194 121.548 120.300 0.090 0.000 2.314 102 Y HA -0.021 4.530 4.550 0.001 0.000 0.334 102 Y C 1.252 177.209 175.900 0.095 0.000 1.266 102 Y CA 0.351 58.515 58.100 0.107 0.000 1.391 102 Y CB 0.666 39.204 38.460 0.131 0.000 1.306 102 Y HN 0.562 nan 8.280 nan 0.000 0.558 103 D N -0.390 120.187 120.400 0.294 0.000 2.423 103 D HA 0.017 4.658 4.640 0.001 0.000 0.212 103 D C 0.210 176.595 176.300 0.142 0.000 1.060 103 D CA 0.612 54.717 54.000 0.175 0.000 0.872 103 D CB 0.448 41.326 40.800 0.130 0.000 1.012 103 D HN 0.571 nan 8.370 nan 0.000 0.503 104 N N -0.091 118.720 118.700 0.185 0.000 2.167 104 N HA 0.069 4.810 4.740 0.001 0.000 0.234 104 N C -0.666 174.710 175.510 -0.223 0.000 1.312 104 N CA 0.001 53.049 53.050 -0.003 0.000 0.861 104 N CB 1.253 39.710 38.487 -0.050 0.000 1.217 104 N HN 0.180 nan 8.380 nan 0.000 0.504 105 H N -1.422 117.620 119.070 -0.047 0.000 2.946 105 H HA 0.336 4.893 4.556 0.001 0.000 0.365 105 H C 0.367 175.517 175.328 -0.297 0.000 1.197 105 H CA -0.540 55.368 56.048 -0.233 0.000 1.131 105 H CB 1.263 30.746 29.762 -0.464 0.000 1.849 105 H HN -0.032 nan 8.280 nan 0.000 0.555 106 c N 1.606 120.105 118.600 -0.169 0.000 4.165 106 c HA -0.089 4.482 4.570 0.001 0.000 0.299 106 c C 1.702 175.785 174.090 -0.012 0.000 1.445 106 c CA 1.157 57.404 56.329 -0.137 0.000 2.029 106 c CB -2.542 39.793 42.510 -0.292 0.000 1.288 106 c HN 1.477 nan 8.230 nan 0.000 0.752 107 G N -0.004 108.793 108.800 -0.004 0.000 2.258 107 G HA2 -0.249 3.712 3.960 0.001 0.000 0.274 107 G HA3 -0.249 3.712 3.960 0.001 0.000 0.274 107 G C 0.465 175.406 174.900 0.068 0.000 1.021 107 G CA 0.916 46.032 45.100 0.027 0.000 0.798 107 G HN 1.330 nan 8.290 nan 0.000 0.507 108 R N -1.733 118.830 120.500 0.106 0.000 3.770 108 R HA -0.184 4.157 4.340 0.001 0.000 0.305 108 R C 1.045 177.455 176.300 0.183 0.000 1.184 108 R CA 1.833 58.031 56.100 0.164 0.000 0.823 108 R CB -2.229 28.134 30.300 0.106 0.000 1.285 108 R HN 1.071 nan 8.270 nan 0.000 0.499 109 E N -0.146 120.183 120.200 0.215 0.000 2.369 109 E HA 0.220 4.571 4.350 0.001 0.000 0.255 109 E C -0.436 176.311 176.600 0.245 0.000 1.172 109 E CA -0.803 55.718 56.400 0.201 0.000 0.932 109 E CB 0.592 30.402 29.700 0.183 0.000 1.040 109 E HN 0.242 nan 8.360 nan 0.000 0.454 110 Q N 0.826 120.725 119.800 0.164 0.000 2.352 110 Q HA 0.146 4.487 4.340 0.001 0.000 0.260 110 Q C -0.198 175.896 176.000 0.156 0.000 0.976 110 Q CA -0.106 55.766 55.803 0.115 0.000 0.881 110 Q CB 0.899 29.686 28.738 0.082 0.000 1.235 110 Q HN 0.318 nan 8.270 nan 0.000 0.419 111 R N 1.290 121.824 120.500 0.057 0.000 2.774 111 R HA 0.260 4.600 4.340 0.001 0.000 0.269 111 R C 0.023 176.452 176.300 0.214 0.000 1.068 111 R CA 0.203 56.379 56.100 0.127 0.000 1.180 111 R CB 0.541 30.825 30.300 -0.026 0.000 1.077 111 R HN 0.497 nan 8.270 nan 0.000 0.513 112 R N -0.026 120.679 120.500 0.342 0.000 2.651 112 R HA 0.520 4.861 4.340 0.001 0.000 0.278 112 R C -1.957 174.594 176.300 0.419 0.000 1.010 112 R CA -0.505 55.793 56.100 0.329 0.000 0.896 112 R CB 2.013 32.499 30.300 0.311 0.000 1.211 112 R HN 0.692 nan 8.270 nan 0.000 0.456 113 A N 3.260 126.295 122.820 0.359 0.000 2.318 113 A HA 0.618 4.939 4.320 0.001 0.000 0.317 113 A C -1.183 176.568 177.584 0.278 0.000 1.159 113 A CA -0.615 51.665 52.037 0.405 0.000 0.799 113 A CB 1.694 20.883 19.000 0.316 0.000 1.194 113 A HN 0.380 nan 8.150 nan 0.000 0.479 114 V N 3.395 123.505 119.914 0.327 0.000 2.444 114 V HA 0.442 4.563 4.120 0.001 0.000 0.294 114 V C -0.544 175.632 176.094 0.136 0.000 1.022 114 V CA -0.461 61.926 62.300 0.146 0.000 0.850 114 V CB 1.513 33.392 31.823 0.093 0.000 0.992 114 V HN 0.643 nan 8.190 nan 0.000 0.426 115 V N 6.056 125.944 119.914 -0.042 0.000 2.378 115 V HA 0.469 4.590 4.120 0.001 0.000 0.288 115 V C -0.119 175.915 176.094 -0.099 0.000 1.016 115 V CA -0.531 61.709 62.300 -0.101 0.000 0.840 115 V CB 1.633 33.214 31.823 -0.404 0.000 0.994 115 V HN 0.876 nan 8.190 nan 0.000 0.431 116 M N 7.213 126.774 119.600 -0.064 0.000 2.063 116 M HA 0.549 5.030 4.480 0.001 0.000 0.348 116 M C -0.897 175.391 176.300 -0.020 0.000 1.180 116 M CA 0.007 55.269 55.300 -0.062 0.000 1.059 116 M CB 0.374 32.915 32.600 -0.099 0.000 1.544 116 M HN 0.514 nan 8.290 nan 0.000 0.447 117 I N 4.053 124.636 120.570 0.021 0.000 2.312 117 I HA 0.320 4.490 4.170 0.001 0.000 0.290 117 I C -0.117 176.051 176.117 0.085 0.000 1.008 117 I CA -0.362 60.959 61.300 0.036 0.000 1.226 117 I CB 1.114 39.131 38.000 0.028 0.000 1.371 117 I HN 0.612 nan 8.210 nan 0.000 0.468 118 S N 4.698 120.436 115.700 0.064 0.000 2.578 118 S HA 0.237 4.708 4.470 0.001 0.000 0.283 118 S C -0.261 174.375 174.600 0.060 0.000 1.195 118 S CA -0.626 57.626 58.200 0.086 0.000 1.050 118 S CB 1.651 64.884 63.200 0.056 0.000 1.012 118 S HN 0.791 nan 8.310 nan 0.000 0.511 119 c N 3.876 122.514 118.600 0.063 0.000 2.648 119 c HA 0.432 5.003 4.570 0.001 0.000 0.419 119 c C -0.017 174.081 174.090 0.012 0.000 1.352 119 c CA -0.264 56.081 56.329 0.026 0.000 1.816 119 c CB -1.105 41.416 42.510 0.018 0.000 2.598 119 c HN 0.839 nan 8.230 nan 0.000 0.598 120 N N 4.318 123.015 118.700 -0.005 0.000 2.629 120 N HA 0.264 5.005 4.740 0.001 0.000 0.277 120 N C 0.598 176.068 175.510 -0.067 0.000 1.188 120 N CA -0.509 52.530 53.050 -0.018 0.000 0.835 120 N CB 0.787 39.295 38.487 0.034 0.000 1.420 120 N HN 0.752 nan 8.380 nan 0.000 0.542 121 R N 0.999 121.387 120.500 -0.186 0.000 2.241 121 R HA -0.034 4.307 4.340 0.001 0.000 0.224 121 R C 0.519 176.683 176.300 -0.226 0.000 1.101 121 R CA 0.859 56.818 56.100 -0.236 0.000 0.995 121 R CB -0.170 29.936 30.300 -0.324 0.000 0.870 121 R HN 0.589 nan 8.270 nan 0.000 0.463 122 H N -0.968 118.116 119.070 0.023 0.000 2.539 122 H HA 0.144 4.701 4.556 0.001 0.000 0.267 122 H C 0.301 175.648 175.328 0.031 0.000 0.982 122 H CA 0.429 56.492 56.048 0.025 0.000 1.146 122 H CB 0.619 30.396 29.762 0.025 0.000 1.382 122 H HN -0.023 nan 8.280 nan 0.000 0.577 123 T N -0.118 114.505 114.554 0.116 0.000 2.932 123 T HA 0.202 4.552 4.350 0.001 0.000 0.318 123 T C 0.530 175.274 174.700 0.072 0.000 1.265 123 T CA -0.652 61.508 62.100 0.099 0.000 1.036 123 T CB 1.441 70.376 68.868 0.112 0.000 1.209 123 T HN -0.009 nan 8.240 nan 0.000 0.484 124 L N 3.763 125.032 121.223 0.077 0.000 2.156 124 L HA 0.671 5.012 4.340 0.001 0.000 0.208 124 L C 0.632 177.558 176.870 0.093 0.000 1.095 124 L CA 1.811 56.693 54.840 0.070 0.000 0.770 124 L CB -0.452 41.649 42.059 0.069 0.000 0.914 124 L HN 0.908 nan 8.230 nan 0.000 0.439 125 A N -0.531 122.366 122.820 0.129 0.000 2.573 125 A HA 0.547 4.868 4.320 0.001 0.000 0.312 125 A C -1.677 176.030 177.584 0.205 0.000 1.041 125 A CA -0.240 51.876 52.037 0.131 0.000 0.880 125 A CB 0.182 19.300 19.000 0.197 0.000 1.249 125 A HN 0.312 nan 8.150 nan 0.000 0.385 126 D N 1.159 121.635 120.400 0.126 0.000 2.809 126 D HA 0.329 4.969 4.640 0.001 0.000 0.336 126 D C -0.126 176.261 176.300 0.146 0.000 1.367 126 D CA 0.063 54.176 54.000 0.188 0.000 0.815 126 D CB -0.127 40.774 40.800 0.169 0.000 1.381 126 D HN 0.604 nan 8.370 nan 0.000 0.471 127 N N -1.164 117.639 118.700 0.172 0.000 2.747 127 N HA -0.203 4.538 4.740 0.001 0.000 0.249 127 N C -0.739 174.856 175.510 0.142 0.000 1.107 127 N CA 0.515 53.645 53.050 0.133 0.000 0.707 127 N CB -1.717 36.819 38.487 0.082 0.000 1.054 127 N HN 0.438 nan 8.380 nan 0.000 0.555 128 F N 1.734 121.732 119.950 0.080 0.000 2.495 128 F HA 0.416 4.944 4.527 0.001 0.000 0.365 128 F C 0.372 176.247 175.800 0.125 0.000 1.090 128 F CA -0.099 57.946 58.000 0.075 0.000 1.235 128 F CB 0.484 39.568 39.000 0.140 0.000 1.119 128 F HN 0.000 nan 8.300 nan 0.000 0.562 129 N N 5.702 123.935 118.700 -0.779 0.000 2.745 129 N HA 0.278 5.019 4.740 0.001 0.000 0.256 129 N C -3.103 172.112 175.510 -0.492 0.000 1.268 129 N CA -1.092 51.617 53.050 -0.568 0.000 0.887 129 N CB 2.689 41.061 38.487 -0.192 0.000 1.575 129 N HN 0.221 nan 8.380 nan 0.000 0.496 130 P HA 0.183 nan 4.420 nan 0.000 0.278 130 P C 0.166 177.234 177.300 -0.388 0.000 1.238 130 P CA -0.229 62.567 63.100 -0.506 0.000 0.794 130 P CB 1.594 32.942 31.700 -0.588 0.000 0.955 131 V N 1.216 120.859 119.914 -0.451 0.000 2.627 131 V HA 0.078 4.199 4.120 0.001 0.000 0.239 131 V C 1.165 177.091 176.094 -0.280 0.000 1.077 131 V CA 1.806 63.935 62.300 -0.286 0.000 1.103 131 V CB -0.129 31.554 31.823 -0.235 0.000 0.802 131 V HN 0.922 nan 8.190 nan 0.000 0.482 132 S N -1.103 114.372 115.700 -0.374 0.000 2.643 132 S HA 0.427 4.898 4.470 0.001 0.000 0.266 132 S C -1.304 173.024 174.600 -0.452 0.000 1.130 132 S CA -0.764 57.234 58.200 -0.336 0.000 0.817 132 S CB 2.272 65.314 63.200 -0.264 0.000 1.107 132 S HN 0.346 nan 8.310 nan 0.000 0.471 133 E N 0.170 120.103 120.200 -0.444 0.000 2.199 133 E HA 0.474 4.825 4.350 0.001 0.000 0.265 133 E C -1.387 174.863 176.600 -0.584 0.000 0.882 133 E CA -0.343 55.679 56.400 -0.630 0.000 0.759 133 E CB 1.523 30.797 29.700 -0.710 0.000 1.148 133 E HN 0.585 nan 8.360 nan 0.000 0.412 134 E N 4.328 124.080 120.200 -0.747 0.000 2.055 134 E HA 0.142 4.493 4.350 0.001 0.000 0.274 134 E C -0.216 176.096 176.600 -0.479 0.000 0.949 134 E CA -0.255 55.771 56.400 -0.623 0.000 0.775 134 E CB 0.410 29.572 29.700 -0.897 0.000 1.097 134 E HN 0.588 nan 8.360 nan 0.000 0.404 135 R N 2.636 122.909 120.500 -0.378 0.000 2.600 135 R HA 0.343 4.684 4.340 0.001 0.000 0.392 135 R C 0.659 176.830 176.300 -0.215 0.000 1.032 135 R CA -0.052 55.811 56.100 -0.394 0.000 1.139 135 R CB 0.422 30.401 30.300 -0.534 0.000 1.400 135 R HN 0.402 nan 8.270 nan 0.000 0.566 136 G N 0.935 109.640 108.800 -0.159 0.000 3.337 136 G HA2 0.150 4.111 3.960 0.001 0.000 0.246 136 G HA3 0.150 4.111 3.960 0.001 0.000 0.246 136 G C -0.236 174.622 174.900 -0.069 0.000 1.131 136 G CA -0.322 44.730 45.100 -0.080 0.000 0.773 136 G HN 0.105 nan 8.290 nan 0.000 0.544 137 K N -0.324 120.029 120.400 -0.078 0.000 2.139 137 K HA 0.399 4.720 4.320 0.001 0.000 0.243 137 K C 1.365 177.939 176.600 -0.042 0.000 0.983 137 K CA -0.622 55.639 56.287 -0.042 0.000 0.890 137 K CB 2.344 34.837 32.500 -0.011 0.000 1.090 137 K HN -0.081 nan 8.250 nan 0.000 0.445 138 V N -1.764 118.137 119.914 -0.021 0.000 3.041 138 V HA -0.098 4.023 4.120 0.001 0.000 0.260 138 V C 0.269 176.362 176.094 -0.001 0.000 1.105 138 V CA 0.866 63.156 62.300 -0.017 0.000 1.125 138 V CB -1.320 30.498 31.823 -0.009 0.000 0.730 138 V HN 0.880 nan 8.190 nan 0.000 0.479 139 Q N -2.202 117.606 119.800 0.013 0.000 2.756 139 Q HA 0.303 4.643 4.340 0.001 0.000 0.295 139 Q C -1.214 174.827 176.000 0.068 0.000 0.903 139 Q CA -0.380 55.448 55.803 0.041 0.000 0.768 139 Q CB 0.560 29.322 28.738 0.041 0.000 1.472 139 Q HN 0.091 nan 8.270 nan 0.000 0.416 140 D N -0.637 119.824 120.400 0.102 0.000 2.746 140 D HA -0.141 4.500 4.640 0.001 0.000 0.236 140 D C -0.536 175.914 176.300 0.251 0.000 1.129 140 D CA 0.819 54.907 54.000 0.146 0.000 0.691 140 D CB -1.835 39.025 40.800 0.101 0.000 1.077 140 D HN 0.605 nan 8.370 nan 0.000 0.432 141 c N 0.288 119.023 118.600 0.224 0.000 2.470 141 c HA 0.788 5.359 4.570 0.001 0.000 0.350 141 c C 0.481 174.829 174.090 0.431 0.000 1.341 141 c CA -0.368 56.081 56.329 0.199 0.000 2.440 141 c CB 0.171 42.681 42.510 0.000 0.000 2.295 141 c HN 0.419 nan 8.230 nan 0.000 0.645 142 F N -1.850 118.131 119.950 0.052 0.000 2.793 142 F HA 0.517 5.045 4.527 0.001 0.000 0.316 142 F C -1.922 173.887 175.800 0.015 0.000 1.147 142 F CA -1.558 56.517 58.000 0.125 0.000 0.930 142 F CB 0.238 39.299 39.000 0.103 0.000 1.277 142 F HN 0.455 nan 8.300 nan 0.000 0.443 143 Y N 2.342 122.711 120.300 0.115 0.000 2.328 143 Y HA 0.674 5.225 4.550 0.001 0.000 0.337 143 Y C -0.455 175.357 175.900 -0.146 0.000 1.008 143 Y CA -0.840 57.170 58.100 -0.151 0.000 1.129 143 Y CB 1.787 40.246 38.460 -0.001 0.000 1.185 143 Y HN 0.730 nan 8.280 nan 0.000 0.476 144 L N 4.840 125.860 121.223 -0.337 0.000 2.317 144 L HA 0.718 5.059 4.340 0.001 0.000 0.281 144 L C -1.715 174.734 176.870 -0.702 0.000 1.024 144 L CA -0.598 54.109 54.840 -0.223 0.000 0.810 144 L CB 0.349 42.392 42.059 -0.027 0.000 1.240 144 L HN 0.409 nan 8.230 nan 0.000 0.427 145 F N 1.819 121.688 119.950 -0.135 0.000 2.620 145 F HA 0.661 5.189 4.527 0.001 0.000 0.320 145 F C -0.193 175.471 175.800 -0.225 0.000 1.069 145 F CA -0.714 57.125 58.000 -0.269 0.000 0.953 145 F CB 1.880 40.689 39.000 -0.318 0.000 1.322 145 F HN 0.391 nan 8.300 nan 0.000 0.479 146 E N 1.489 121.648 120.200 -0.068 0.000 2.343 146 E HA 0.707 5.057 4.350 0.001 0.000 0.270 146 E C -1.319 175.263 176.600 -0.030 0.000 0.895 146 E CA -1.027 55.339 56.400 -0.057 0.000 0.767 146 E CB 3.481 33.136 29.700 -0.075 0.000 1.248 146 E HN 0.624 nan 8.360 nan 0.000 0.440 147 M N 1.195 120.800 119.600 0.009 0.000 2.603 147 M HA 0.331 4.812 4.480 0.001 0.000 0.275 147 M C -2.127 174.183 176.300 0.017 0.000 1.226 147 M CA -0.626 54.698 55.300 0.039 0.000 0.870 147 M CB 2.406 35.039 32.600 0.056 0.000 1.716 147 M HN 0.385 nan 8.290 nan 0.000 0.482 148 D N 1.582 121.995 120.400 0.022 0.000 2.252 148 D HA 0.658 5.299 4.640 0.001 0.000 0.245 148 D C -1.467 174.845 176.300 0.019 0.000 1.009 148 D CA 0.024 54.041 54.000 0.028 0.000 0.870 148 D CB 2.206 43.034 40.800 0.047 0.000 1.251 148 D HN 0.523 nan 8.370 nan 0.000 0.460 149 S N -0.584 115.129 115.700 0.022 0.000 2.548 149 S HA 0.155 4.625 4.470 0.001 0.000 0.278 149 S C 0.685 175.293 174.600 0.013 0.000 1.150 149 S CA -0.483 57.729 58.200 0.021 0.000 0.907 149 S CB 1.068 64.275 63.200 0.011 0.000 1.108 149 S HN 0.319 nan 8.310 nan 0.000 0.459 150 S N 4.109 119.815 115.700 0.010 0.000 2.474 150 S HA 0.009 4.480 4.470 0.001 0.000 0.235 150 S C 1.614 176.206 174.600 -0.013 0.000 0.997 150 S CA 0.593 58.787 58.200 -0.009 0.000 0.949 150 S CB -0.622 62.572 63.200 -0.010 0.000 0.766 150 S HN 0.710 nan 8.310 nan 0.000 0.517 151 L N 0.607 121.826 121.223 -0.006 0.000 2.465 151 L HA 0.139 4.480 4.340 0.001 0.000 0.224 151 L C 2.696 179.552 176.870 -0.024 0.000 1.145 151 L CA 0.828 55.659 54.840 -0.015 0.000 0.834 151 L CB -0.512 41.541 42.059 -0.009 0.000 0.944 151 L HN 0.484 nan 8.230 nan 0.000 0.451 152 A N -1.337 121.473 122.820 -0.017 0.000 2.218 152 A HA 0.063 4.384 4.320 0.001 0.000 0.209 152 A C 1.115 178.677 177.584 -0.037 0.000 1.168 152 A CA -0.209 51.813 52.037 -0.025 0.000 0.804 152 A CB -0.447 18.559 19.000 0.011 0.000 0.834 152 A HN 0.391 nan 8.150 nan 0.000 0.482 153 c N -0.257 118.324 118.600 -0.032 0.000 2.580 153 c HA 0.627 5.198 4.570 0.001 0.000 0.371 153 c C 1.058 175.119 174.090 -0.048 0.000 1.308 153 c CA -0.312 55.996 56.329 -0.035 0.000 2.428 153 c CB 0.848 43.337 42.510 -0.036 0.000 2.529 153 c HN 0.493 nan 8.230 nan 0.000 0.657 154 S N 0.000 115.673 115.700 -0.045 0.000 2.498 154 S HA 0.000 4.471 4.470 0.001 0.000 0.327 154 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 154 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517