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 3dlu_1_C DATA FIRST_RESID 2 DATA SEQUENCE GRFVVWPSEL DSRLSRKYGR IVPRSIAVES PRVEEIVRAA EELKFKVIRV DATA SEQUENCE EEDKLNXXXX XXXXXLRTFG MIVLESPYGK SKSLKLIAQK IREFRRR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.934 174.900 0.057 0.000 0.946 2 G CA 0.000 45.142 45.100 0.069 0.000 0.502 3 R N 0.182 120.707 120.500 0.041 0.000 2.346 3 R HA 0.698 5.037 4.340 -0.001 0.000 0.311 3 R C -1.070 175.265 176.300 0.058 0.000 0.983 3 R CA -0.533 55.509 56.100 -0.096 0.000 0.880 3 R CB 0.638 30.898 30.300 -0.067 0.000 1.100 3 R HN 0.634 nan 8.270 nan 0.000 0.453 4 F N 0.465 120.404 119.950 -0.019 0.000 2.773 4 F HA 0.419 4.945 4.527 -0.002 0.000 0.314 4 F C -1.536 174.277 175.800 0.020 0.000 1.160 4 F CA -1.322 56.678 58.000 -0.001 0.000 0.920 4 F CB 0.616 39.614 39.000 -0.003 0.000 1.323 4 F HN 0.165 nan 8.300 nan 0.000 0.457 5 V N 1.918 121.993 119.914 0.269 0.000 2.644 5 V HA 0.769 4.888 4.120 -0.001 0.000 0.295 5 V C -1.008 175.283 176.094 0.328 0.000 1.053 5 V CA -0.545 61.874 62.300 0.198 0.000 0.987 5 V CB 1.715 33.623 31.823 0.141 0.000 1.006 5 V HN 0.724 nan 8.190 nan 0.000 0.472 6 V N 6.127 126.201 119.914 0.267 0.000 2.444 6 V HA 0.374 4.493 4.120 -0.001 0.000 0.294 6 V C -1.037 175.247 176.094 0.317 0.000 1.022 6 V CA -0.617 61.863 62.300 0.300 0.000 0.850 6 V CB 1.602 33.586 31.823 0.269 0.000 0.992 6 V HN 0.948 nan 8.190 nan 0.000 0.426 7 W N 8.715 130.077 121.300 0.104 0.000 2.376 7 W HA 0.533 5.192 4.660 -0.001 0.000 0.312 7 W C -2.171 174.393 176.519 0.076 0.000 1.060 7 W CA -2.549 54.846 57.345 0.084 0.000 1.221 7 W CB 2.068 31.574 29.460 0.077 0.000 1.281 7 W HN 0.416 nan 8.180 nan 0.000 0.456 8 P HA -0.235 nan 4.420 nan 0.000 0.217 8 P C 1.609 178.672 177.300 -0.395 0.000 1.151 8 P CA 2.423 65.398 63.100 -0.208 0.000 0.849 8 P CB 0.263 31.861 31.700 -0.170 0.000 0.787 9 S N -0.498 114.677 115.700 -0.875 0.000 2.465 9 S HA -0.178 4.291 4.470 -0.001 0.000 0.241 9 S C 1.607 175.934 174.600 -0.455 0.000 1.000 9 S CA 1.059 58.759 58.200 -0.832 0.000 0.964 9 S CB -0.837 61.454 63.200 -1.515 0.000 0.763 9 S HN 0.424 nan 8.310 nan 0.000 0.512 10 E N 0.469 120.505 120.200 -0.274 0.000 2.268 10 E HA -0.023 4.327 4.350 -0.001 0.000 0.195 10 E C 1.084 177.664 176.600 -0.033 0.000 0.995 10 E CA 0.594 56.977 56.400 -0.029 0.000 0.836 10 E CB 0.028 29.795 29.700 0.111 0.000 0.763 10 E HN 0.337 nan 8.360 nan 0.000 0.491 11 L N 0.529 121.713 121.223 -0.065 0.000 2.616 11 L HA 0.135 4.474 4.340 -0.001 0.000 0.229 11 L C 0.479 177.314 176.870 -0.058 0.000 1.110 11 L CA 0.381 55.199 54.840 -0.038 0.000 0.884 11 L CB -0.152 41.897 42.059 -0.017 0.000 1.115 11 L HN 0.004 nan 8.230 nan 0.000 0.481 12 D N 0.348 120.690 120.400 -0.097 0.000 2.336 12 D HA 0.018 4.657 4.640 -0.001 0.000 0.249 12 D C 1.386 177.644 176.300 -0.070 0.000 1.213 12 D CA 0.149 54.090 54.000 -0.098 0.000 0.870 12 D CB 1.397 42.106 40.800 -0.151 0.000 1.076 12 D HN 0.086 nan 8.370 nan 0.000 0.483 13 S N 3.827 119.494 115.700 -0.054 0.000 2.507 13 S HA -0.112 4.357 4.470 -0.001 0.000 0.235 13 S C 1.594 176.167 174.600 -0.045 0.000 0.988 13 S CA 0.355 58.530 58.200 -0.041 0.000 0.944 13 S CB -0.019 63.160 63.200 -0.035 0.000 0.762 13 S HN 0.489 nan 8.310 nan 0.000 0.526 14 R N 0.500 120.966 120.500 -0.058 0.000 2.115 14 R HA 0.203 4.542 4.340 -0.001 0.000 0.230 14 R C 0.320 176.580 176.300 -0.067 0.000 1.111 14 R CA 0.612 56.674 56.100 -0.064 0.000 0.976 14 R CB -0.464 29.791 30.300 -0.076 0.000 0.870 14 R HN 0.408 nan 8.270 nan 0.000 0.445 15 L N 1.488 122.676 121.223 -0.059 0.000 2.334 15 L HA 0.181 4.520 4.340 -0.001 0.000 0.277 15 L C 0.670 177.545 176.870 0.009 0.000 1.075 15 L CA -0.716 54.103 54.840 -0.034 0.000 0.804 15 L CB 1.477 43.524 42.059 -0.021 0.000 1.174 15 L HN 0.113 nan 8.230 nan 0.000 0.438 16 S N 1.820 117.552 115.700 0.053 0.000 2.608 16 S HA 0.210 4.679 4.470 -0.001 0.000 0.261 16 S C 1.016 175.685 174.600 0.115 0.000 1.314 16 S CA -0.539 57.715 58.200 0.090 0.000 0.992 16 S CB 0.988 64.273 63.200 0.142 0.000 0.935 16 S HN 0.613 nan 8.310 nan 0.000 0.564 17 R N 0.694 121.246 120.500 0.086 0.000 2.096 17 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 17 R C 2.386 178.743 176.300 0.095 0.000 1.127 17 R CA 1.647 57.793 56.100 0.077 0.000 0.968 17 R CB -0.376 29.954 30.300 0.051 0.000 0.861 17 R HN 0.831 nan 8.270 nan 0.000 0.440 18 K N -0.015 120.448 120.400 0.106 0.000 2.103 18 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 18 K C 0.869 177.473 176.600 0.007 0.000 1.048 18 K CA 1.492 57.810 56.287 0.050 0.000 0.930 18 K CB -0.021 32.507 32.500 0.047 0.000 0.716 18 K HN 0.187 nan 8.250 nan 0.000 0.444 19 Y N -0.813 119.525 120.300 0.064 0.000 2.461 19 Y HA 0.184 4.733 4.550 -0.001 0.000 0.277 19 Y C 1.308 177.277 175.900 0.114 0.000 1.182 19 Y CA 0.625 58.777 58.100 0.087 0.000 1.276 19 Y CB 1.253 39.743 38.460 0.049 0.000 1.087 19 Y HN 0.418 nan 8.280 nan 0.000 0.519 20 G N -0.276 108.653 108.800 0.214 0.000 2.551 20 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.186 20 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.186 20 G C 0.329 175.299 174.900 0.117 0.000 1.002 20 G CA -0.606 44.639 45.100 0.241 0.000 0.723 20 G HN 0.193 nan 8.290 nan 0.000 0.481 21 R N 0.781 121.315 120.500 0.057 0.000 2.570 21 R HA 0.439 4.778 4.340 -0.001 0.000 0.277 21 R C 1.014 177.341 176.300 0.045 0.000 1.039 21 R CA 0.013 56.126 56.100 0.022 0.000 1.065 21 R CB 0.150 30.453 30.300 0.006 0.000 0.964 21 R HN 0.106 nan 8.270 nan 0.000 0.428 22 I N 4.446 125.037 120.570 0.035 0.000 3.812 22 I HA -0.003 4.167 4.170 -0.001 0.000 0.292 22 I C 0.630 176.755 176.117 0.013 0.000 1.206 22 I CA 0.598 61.918 61.300 0.034 0.000 1.370 22 I CB -0.443 37.584 38.000 0.044 0.000 1.328 22 I HN 0.482 nan 8.210 nan 0.000 0.453 23 V N 0.593 120.511 119.914 0.007 0.000 2.775 23 V HA 0.382 4.501 4.120 -0.001 0.000 0.299 23 V C -2.389 173.702 176.094 -0.004 0.000 1.062 23 V CA -1.805 60.494 62.300 -0.002 0.000 1.063 23 V CB -0.120 31.701 31.823 -0.003 0.000 0.994 23 V HN 0.003 nan 8.190 nan 0.000 0.483 24 P HA 0.107 nan 4.420 nan 0.000 0.262 24 P C 0.538 177.831 177.300 -0.011 0.000 1.182 24 P CA 0.256 63.351 63.100 -0.009 0.000 0.761 24 P CB 0.306 31.998 31.700 -0.012 0.000 0.795 25 R N 2.524 123.018 120.500 -0.010 0.000 2.200 25 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 25 R C 1.946 178.236 176.300 -0.017 0.000 1.127 25 R CA 2.071 58.163 56.100 -0.013 0.000 0.989 25 R CB -0.285 30.009 30.300 -0.010 0.000 0.869 25 R HN 0.612 nan 8.270 nan 0.000 0.459 26 S N -0.658 115.032 115.700 -0.017 0.000 2.414 26 S HA -0.018 4.451 4.470 -0.001 0.000 0.227 26 S C 1.855 176.441 174.600 -0.023 0.000 1.022 26 S CA 0.602 58.790 58.200 -0.019 0.000 0.958 26 S CB -0.107 63.083 63.200 -0.018 0.000 0.797 26 S HN 0.311 nan 8.310 nan 0.000 0.493 27 I N 2.154 122.711 120.570 -0.022 0.000 2.584 27 I HA 0.153 4.322 4.170 -0.001 0.000 0.255 27 I C 1.722 177.824 176.117 -0.025 0.000 1.145 27 I CA 0.229 61.514 61.300 -0.025 0.000 1.462 27 I CB -0.794 37.193 38.000 -0.023 0.000 1.102 27 I HN 0.312 nan 8.210 nan 0.000 0.433 28 A N 1.800 124.607 122.820 -0.022 0.000 2.547 28 A HA 0.280 4.599 4.320 -0.001 0.000 0.233 28 A C 0.107 177.674 177.584 -0.028 0.000 1.067 28 A CA 0.098 52.121 52.037 -0.024 0.000 0.763 28 A CB 0.041 19.025 19.000 -0.026 0.000 1.007 28 A HN 0.230 nan 8.150 nan 0.000 0.506 29 V N -0.487 119.409 119.914 -0.031 0.000 2.960 29 V HA 0.633 4.752 4.120 -0.001 0.000 0.315 29 V C -0.074 175.997 176.094 -0.037 0.000 1.087 29 V CA -0.962 61.320 62.300 -0.030 0.000 0.982 29 V CB 1.616 33.425 31.823 -0.024 0.000 1.039 29 V HN 0.913 nan 8.190 nan 0.000 0.437 30 E N 1.244 121.423 120.200 -0.034 0.000 2.257 30 E HA 0.332 4.681 4.350 -0.001 0.000 0.278 30 E C 0.083 176.655 176.600 -0.046 0.000 1.049 30 E CA 0.303 56.678 56.400 -0.041 0.000 0.876 30 E CB 0.860 30.539 29.700 -0.035 0.000 1.035 30 E HN 1.018 nan 8.360 nan 0.000 0.419 31 S N 3.284 118.946 115.700 -0.064 0.000 3.484 31 S HA -0.122 4.347 4.470 -0.001 0.000 0.384 31 S C -2.428 172.136 174.600 -0.060 0.000 0.932 31 S CA -0.069 58.086 58.200 -0.074 0.000 1.293 31 S CB -1.215 61.945 63.200 -0.066 0.000 0.919 31 S HN 0.525 nan 8.310 nan 0.000 0.540 32 P HA 0.216 nan 4.420 nan 0.000 0.267 32 P C 0.287 177.566 177.300 -0.036 0.000 1.205 32 P CA 0.194 63.274 63.100 -0.033 0.000 0.765 32 P CB 0.499 32.179 31.700 -0.033 0.000 0.828 33 R N 1.927 122.421 120.500 -0.011 0.000 2.500 33 R HA 0.252 4.591 4.340 -0.001 0.000 0.277 33 R C 1.439 177.745 176.300 0.011 0.000 1.026 33 R CA -0.928 55.165 56.100 -0.012 0.000 1.058 33 R CB 0.503 30.798 30.300 -0.008 0.000 1.078 33 R HN 0.150 nan 8.270 nan 0.000 0.509 34 V N 2.262 122.183 119.914 0.013 0.000 2.278 34 V HA -0.307 3.813 4.120 -0.001 0.000 0.251 34 V C 1.570 177.686 176.094 0.036 0.000 1.062 34 V CA 2.129 64.451 62.300 0.037 0.000 1.038 34 V CB -0.474 31.376 31.823 0.045 0.000 0.646 34 V HN 0.742 nan 8.190 nan 0.000 0.447 35 E N -0.036 120.176 120.200 0.020 0.000 2.153 35 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 35 E C 2.079 178.683 176.600 0.006 0.000 0.988 35 E CA 1.195 57.599 56.400 0.006 0.000 0.811 35 E CB -0.313 29.381 29.700 -0.009 0.000 0.746 35 E HN 0.688 nan 8.360 nan 0.000 0.466 36 E N 0.348 120.566 120.200 0.030 0.000 2.072 36 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 36 E C 2.076 178.752 176.600 0.126 0.000 0.985 36 E CA 0.871 57.317 56.400 0.077 0.000 0.801 36 E CB -0.160 29.599 29.700 0.100 0.000 0.750 36 E HN 0.281 nan 8.360 nan 0.000 0.452 37 I N 0.684 121.314 120.570 0.100 0.000 2.252 37 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 37 I C 2.359 178.548 176.117 0.119 0.000 1.102 37 I CA 0.725 62.097 61.300 0.120 0.000 1.385 37 I CB -0.171 37.893 38.000 0.108 0.000 1.064 37 I HN -0.027 nan 8.210 nan 0.000 0.414 38 V N 0.877 120.839 119.914 0.080 0.000 2.343 38 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 38 V C 2.639 178.759 176.094 0.043 0.000 1.051 38 V CA 2.066 64.403 62.300 0.060 0.000 1.036 38 V CB -0.808 31.035 31.823 0.034 0.000 0.654 38 V HN 0.428 nan 8.190 nan 0.000 0.451 39 R N 0.225 120.731 120.500 0.011 0.000 2.081 39 R HA -0.178 4.161 4.340 -0.001 0.000 0.235 39 R C 2.288 178.634 176.300 0.077 0.000 1.131 39 R CA 1.761 57.822 56.100 -0.065 0.000 0.960 39 R CB -0.442 29.690 30.300 -0.281 0.000 0.856 39 R HN 0.484 nan 8.270 nan 0.000 0.436 40 A N 0.744 123.729 122.820 0.274 0.000 1.902 40 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 40 A C 2.380 180.009 177.584 0.076 0.000 1.181 40 A CA 1.638 53.879 52.037 0.340 0.000 0.623 40 A CB -0.804 18.351 19.000 0.258 0.000 0.818 40 A HN 0.548 nan 8.150 nan 0.000 0.443 41 A N -0.146 122.716 122.820 0.071 0.000 1.908 41 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 41 A C 1.921 179.471 177.584 -0.058 0.000 1.181 41 A CA 1.767 53.819 52.037 0.024 0.000 0.627 41 A CB -0.562 18.555 19.000 0.195 0.000 0.818 41 A HN 0.650 nan 8.150 nan 0.000 0.445 42 E N -0.410 119.792 120.200 0.004 0.000 2.072 42 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 42 E C 1.999 178.582 176.600 -0.028 0.000 0.985 42 E CA 1.135 57.531 56.400 -0.006 0.000 0.801 42 E CB -0.165 29.533 29.700 -0.003 0.000 0.750 42 E HN 0.673 nan 8.360 nan 0.000 0.452 43 E N 0.450 120.650 120.200 -0.001 0.000 2.153 43 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 43 E C 1.863 178.416 176.600 -0.078 0.000 0.988 43 E CA 0.708 57.119 56.400 0.018 0.000 0.811 43 E CB 0.020 29.824 29.700 0.173 0.000 0.746 43 E HN 0.285 nan 8.360 nan 0.000 0.466 44 L N 0.245 121.325 121.223 -0.238 0.000 2.599 44 L HA 0.039 4.378 4.340 -0.001 0.000 0.230 44 L C 0.485 177.140 176.870 -0.358 0.000 1.141 44 L CA 0.253 54.827 54.840 -0.444 0.000 0.877 44 L CB -0.067 41.379 42.059 -1.023 0.000 1.009 44 L HN 0.004 nan 8.230 nan 0.000 0.447 45 K N -0.778 119.520 120.400 -0.169 0.000 3.160 45 K HA -0.191 4.128 4.320 -0.001 0.000 0.280 45 K C -0.464 176.230 176.600 0.158 0.000 1.154 45 K CA 0.287 56.571 56.287 -0.006 0.000 0.822 45 K CB -1.687 30.829 32.500 0.027 0.000 1.239 45 K HN 0.060 nan 8.250 nan 0.000 0.489 46 F N 1.648 121.620 119.950 0.036 0.000 2.382 46 F HA 0.243 4.769 4.527 -0.001 0.000 0.331 46 F C 1.126 176.918 175.800 -0.014 0.000 1.121 46 F CA -1.137 56.869 58.000 0.009 0.000 1.183 46 F CB 0.548 39.564 39.000 0.027 0.000 1.207 46 F HN -0.125 nan 8.300 nan 0.000 0.555 47 K N 1.933 122.425 120.400 0.153 0.000 2.248 47 K HA 0.447 4.766 4.320 -0.001 0.000 0.281 47 K C -1.286 175.330 176.600 0.026 0.000 1.054 47 K CA -0.367 55.955 56.287 0.058 0.000 0.903 47 K CB 0.751 33.258 32.500 0.012 0.000 1.077 47 K HN 0.435 nan 8.250 nan 0.000 0.474 48 V N 7.162 127.094 119.914 0.030 0.000 2.408 48 V HA 0.046 4.165 4.120 -0.001 0.000 0.267 48 V C 1.165 177.256 176.094 -0.006 0.000 1.047 48 V CA -0.368 61.941 62.300 0.014 0.000 0.937 48 V CB 0.843 32.683 31.823 0.028 0.000 0.999 48 V HN 0.824 nan 8.190 nan 0.000 0.472 49 I N 3.533 124.087 120.570 -0.025 0.000 2.810 49 I HA 0.248 4.418 4.170 -0.001 0.000 0.262 49 I C 1.047 177.156 176.117 -0.012 0.000 1.131 49 I CA 0.997 62.282 61.300 -0.026 0.000 1.453 49 I CB -0.150 37.821 38.000 -0.048 0.000 1.161 49 I HN 0.582 nan 8.210 nan 0.000 0.444 50 R N 0.366 120.862 120.500 -0.007 0.000 2.626 50 R HA 0.599 4.938 4.340 -0.001 0.000 0.274 50 R C -2.020 174.293 176.300 0.021 0.000 1.031 50 R CA -0.257 55.847 56.100 0.007 0.000 0.898 50 R CB 2.626 32.930 30.300 0.007 0.000 1.222 50 R HN -0.187 nan 8.270 nan 0.000 0.455 51 V N 3.306 123.236 119.914 0.028 0.000 2.482 51 V HA 0.421 4.540 4.120 -0.001 0.000 0.295 51 V C -0.641 175.481 176.094 0.046 0.000 1.026 51 V CA -0.782 61.543 62.300 0.041 0.000 0.856 51 V CB 1.560 33.405 31.823 0.037 0.000 1.001 51 V HN 0.682 nan 8.190 nan 0.000 0.424 52 E N 3.641 123.878 120.200 0.061 0.000 2.238 52 E HA 0.625 4.974 4.350 -0.001 0.000 0.267 52 E C -1.365 175.288 176.600 0.087 0.000 0.887 52 E CA -0.486 55.953 56.400 0.065 0.000 0.769 52 E CB 2.672 32.410 29.700 0.063 0.000 1.187 52 E HN 0.859 nan 8.360 nan 0.000 0.416 53 E N 2.914 123.165 120.200 0.084 0.000 2.304 53 E HA 0.259 4.608 4.350 -0.001 0.000 0.277 53 E C -1.894 174.773 176.600 0.111 0.000 0.898 53 E CA -0.618 55.845 56.400 0.105 0.000 0.764 53 E CB 1.420 31.166 29.700 0.078 0.000 1.216 53 E HN 0.268 nan 8.360 nan 0.000 0.419 54 D N 3.284 123.783 120.400 0.166 0.000 2.502 54 D HA 0.352 4.991 4.640 -0.001 0.000 0.249 54 D C -1.469 174.974 176.300 0.239 0.000 1.092 54 D CA -0.449 53.652 54.000 0.168 0.000 0.839 54 D CB 1.121 42.010 40.800 0.149 0.000 1.264 54 D HN 0.281 nan 8.370 nan 0.000 0.511 55 K N 3.264 123.763 120.400 0.165 0.000 2.345 55 K HA 0.563 4.882 4.320 -0.001 0.000 0.255 55 K C -0.579 176.110 176.600 0.148 0.000 0.934 55 K CA -0.766 55.614 56.287 0.155 0.000 0.801 55 K CB 2.171 34.720 32.500 0.082 0.000 1.137 55 K HN 0.294 nan 8.250 nan 0.000 0.424 56 L N 2.916 124.251 121.223 0.186 0.000 2.346 56 L HA 0.372 4.711 4.340 -0.001 0.000 0.274 56 L C -0.012 176.919 176.870 0.101 0.000 1.007 56 L CA -0.944 53.983 54.840 0.144 0.000 0.818 56 L CB 1.512 43.681 42.059 0.184 0.000 1.284 56 L HN 0.904 nan 8.230 nan 0.000 0.424 68 R N 1.237 121.744 120.500 0.012 0.000 2.389 68 R HA 0.507 4.846 4.340 -0.001 0.000 0.295 68 R C -0.524 175.698 176.300 -0.130 0.000 1.075 68 R CA -0.236 55.817 56.100 -0.078 0.000 1.005 68 R CB 0.962 31.256 30.300 -0.009 0.000 0.987 68 R HN 0.410 nan 8.270 nan 0.000 0.452 69 T N 3.612 117.973 114.554 -0.321 0.000 2.859 69 T HA 0.550 4.899 4.350 -0.001 0.000 0.281 69 T C -0.790 173.603 174.700 -0.512 0.000 1.005 69 T CA -0.342 61.623 62.100 -0.225 0.000 1.025 69 T CB 0.629 69.435 68.868 -0.104 0.000 0.977 69 T HN 0.254 nan 8.240 nan 0.000 0.458 70 F N 0.772 120.765 119.950 0.073 0.000 2.569 70 F HA 0.753 5.280 4.527 0.001 0.000 0.312 70 F C 0.618 176.488 175.800 0.117 0.000 1.109 70 F CA -0.583 57.486 58.000 0.114 0.000 0.919 70 F CB 2.501 41.568 39.000 0.113 0.000 1.211 70 F HN 0.839 nan 8.300 nan 0.000 0.446 71 G N 1.885 110.875 108.800 0.316 0.000 2.495 71 G HA2 0.690 4.649 3.960 -0.001 0.000 0.294 71 G HA3 0.690 4.649 3.960 -0.001 0.000 0.294 71 G C -1.955 173.111 174.900 0.276 0.000 1.397 71 G CA -0.981 44.259 45.100 0.235 0.000 0.790 71 G HN 0.702 nan 8.290 nan 0.000 0.486 72 M N -1.366 118.354 119.600 0.201 0.000 2.534 72 M HA 0.842 5.321 4.480 -0.001 0.000 0.280 72 M C -2.121 174.261 176.300 0.136 0.000 1.217 72 M CA -0.644 54.778 55.300 0.204 0.000 0.893 72 M CB 1.679 34.380 32.600 0.169 0.000 1.730 72 M HN 0.378 nan 8.290 nan 0.000 0.483 73 I N 1.643 122.292 120.570 0.132 0.000 2.545 73 I HA 0.729 4.898 4.170 -0.001 0.000 0.292 73 I C -0.983 175.167 176.117 0.056 0.000 1.040 73 I CA -0.798 60.553 61.300 0.086 0.000 1.068 73 I CB 2.420 40.475 38.000 0.093 0.000 1.251 73 I HN 0.629 nan 8.210 nan 0.000 0.424 74 V N 6.542 126.461 119.914 0.008 0.000 2.398 74 V HA 0.535 4.655 4.120 -0.001 0.000 0.286 74 V C -0.059 175.959 176.094 -0.127 0.000 1.026 74 V CA -0.514 61.753 62.300 -0.055 0.000 0.868 74 V CB 1.421 33.221 31.823 -0.038 0.000 0.982 74 V HN 0.465 nan 8.190 nan 0.000 0.443 75 L N 3.909 124.947 121.223 -0.308 0.000 2.354 75 L HA 0.661 5.000 4.340 -0.001 0.000 0.264 75 L C -0.269 176.280 176.870 -0.536 0.000 1.008 75 L CA -0.665 53.950 54.840 -0.376 0.000 0.819 75 L CB 2.655 44.458 42.059 -0.427 0.000 1.339 75 L HN 0.561 nan 8.230 nan 0.000 0.420 76 E N 1.195 121.193 120.200 -0.336 0.000 2.165 76 E HA 0.412 4.761 4.350 -0.001 0.000 0.266 76 E C -1.303 175.114 176.600 -0.305 0.000 0.889 76 E CA -0.214 56.007 56.400 -0.298 0.000 0.756 76 E CB 2.414 32.027 29.700 -0.144 0.000 1.131 76 E HN 0.411 nan 8.360 nan 0.000 0.411 77 S N 2.880 118.359 115.700 -0.367 0.000 2.568 77 S HA 0.457 4.926 4.470 -0.001 0.000 0.293 77 S C -2.170 172.252 174.600 -0.298 0.000 1.089 77 S CA -1.768 56.116 58.200 -0.526 0.000 0.945 77 S CB 1.264 63.986 63.200 -0.796 0.000 1.077 77 S HN 0.192 nan 8.310 nan 0.000 0.485 78 P HA 0.109 nan 4.420 nan 0.000 0.226 78 P C -0.767 176.273 177.300 -0.433 0.000 1.153 78 P CA 0.953 63.793 63.100 -0.433 0.000 0.777 78 P CB -0.067 31.259 31.700 -0.622 0.000 0.794 79 Y N -0.755 119.526 120.300 -0.032 0.000 2.568 79 Y HA 0.610 5.159 4.550 -0.001 0.000 0.327 79 Y C 1.656 177.541 175.900 -0.026 0.000 1.163 79 Y CA -1.433 56.657 58.100 -0.016 0.000 1.219 79 Y CB -0.207 38.257 38.460 0.006 0.000 1.308 79 Y HN -0.240 nan 8.280 nan 0.000 0.503 80 G N 0.196 109.062 108.800 0.109 0.000 2.684 80 G HA2 0.094 4.053 3.960 -0.001 0.000 0.255 80 G HA3 0.094 4.053 3.960 -0.001 0.000 0.255 80 G C 0.754 175.455 174.900 -0.331 0.000 1.219 80 G CA -0.436 44.614 45.100 -0.082 0.000 0.901 80 G HN 0.789 nan 8.290 nan 0.000 0.548 81 K N -0.460 119.506 120.400 -0.724 0.000 2.026 81 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 81 K C 2.686 179.029 176.600 -0.429 0.000 1.048 81 K CA 1.732 57.350 56.287 -1.116 0.000 0.929 81 K CB -0.306 31.570 32.500 -1.041 0.000 0.713 81 K HN 0.385 nan 8.250 nan 0.000 0.439 82 S N 0.904 116.455 115.700 -0.249 0.000 2.353 82 S HA -0.189 4.280 4.470 -0.001 0.000 0.222 82 S C 1.837 176.389 174.600 -0.079 0.000 1.035 82 S CA 1.717 59.843 58.200 -0.123 0.000 1.025 82 S CB -0.278 62.869 63.200 -0.088 0.000 0.902 82 S HN 0.380 nan 8.310 nan 0.000 0.440 83 K N 0.971 121.325 120.400 -0.076 0.000 2.057 83 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 83 K C 2.206 178.810 176.600 0.006 0.000 1.049 83 K CA 1.527 57.775 56.287 -0.065 0.000 0.931 83 K CB -0.216 32.217 32.500 -0.112 0.000 0.714 83 K HN 0.198 nan 8.250 nan 0.000 0.440 84 S N 1.231 116.971 115.700 0.067 0.000 2.368 84 S HA -0.081 4.389 4.470 -0.001 0.000 0.225 84 S C 1.830 176.589 174.600 0.265 0.000 1.030 84 S CA 1.080 59.438 58.200 0.264 0.000 0.999 84 S CB -0.196 63.168 63.200 0.272 0.000 0.844 84 S HN 0.265 nan 8.310 nan 0.000 0.459 85 L N 1.130 122.429 121.223 0.127 0.000 2.046 85 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 85 L C 2.424 179.344 176.870 0.082 0.000 1.077 85 L CA 1.290 56.200 54.840 0.117 0.000 0.747 85 L CB -0.480 41.611 42.059 0.054 0.000 0.896 85 L HN 0.276 nan 8.230 nan 0.000 0.432 86 K N 0.149 120.574 120.400 0.043 0.000 2.026 86 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 86 K C 2.092 178.703 176.600 0.018 0.000 1.048 86 K CA 1.180 57.474 56.287 0.013 0.000 0.929 86 K CB -0.240 32.250 32.500 -0.016 0.000 0.713 86 K HN 0.233 nan 8.250 nan 0.000 0.439 87 L N 0.777 122.032 121.223 0.053 0.000 2.083 87 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 87 L C 2.365 179.253 176.870 0.030 0.000 1.083 87 L CA 1.061 55.927 54.840 0.043 0.000 0.752 87 L CB -0.375 41.755 42.059 0.118 0.000 0.899 87 L HN 0.182 nan 8.230 nan 0.000 0.433 88 I N -0.245 120.388 120.570 0.106 0.000 2.202 88 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 88 I C 2.808 178.934 176.117 0.015 0.000 1.091 88 I CA 1.109 62.461 61.300 0.087 0.000 1.368 88 I CB -0.396 37.714 38.000 0.183 0.000 1.058 88 I HN 0.188 nan 8.210 nan 0.000 0.410 89 A N 0.038 122.867 122.820 0.015 0.000 1.883 89 A HA -0.319 4.001 4.320 -0.001 0.000 0.217 89 A C 2.274 179.816 177.584 -0.070 0.000 1.186 89 A CA 2.073 54.099 52.037 -0.018 0.000 0.624 89 A CB -0.766 18.227 19.000 -0.012 0.000 0.822 89 A HN 0.482 nan 8.150 nan 0.000 0.444 90 Q N -0.906 118.845 119.800 -0.082 0.000 2.084 90 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 90 Q C 2.056 177.919 176.000 -0.227 0.000 0.978 90 Q CA 1.995 57.725 55.803 -0.122 0.000 0.844 90 Q CB -0.087 28.592 28.738 -0.099 0.000 0.898 90 Q HN 0.465 nan 8.270 nan 0.000 0.426 91 K N 0.294 120.520 120.400 -0.289 0.000 2.097 91 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 91 K C 1.670 177.696 176.600 -0.957 0.000 1.049 91 K CA 1.159 57.074 56.287 -0.620 0.000 0.933 91 K CB -0.158 32.054 32.500 -0.480 0.000 0.717 91 K HN 0.280 nan 8.250 nan 0.000 0.442 92 I N -0.299 120.031 120.570 -0.401 0.000 2.252 92 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 92 I C 2.470 178.510 176.117 -0.127 0.000 1.102 92 I CA 1.029 62.249 61.300 -0.133 0.000 1.385 92 I CB -0.210 37.809 38.000 0.031 0.000 1.064 92 I HN 0.156 nan 8.210 nan 0.000 0.414 93 R N 1.159 121.572 120.500 -0.144 0.000 2.083 93 R HA -0.222 4.118 4.340 -0.001 0.000 0.237 93 R C 2.163 178.392 176.300 -0.118 0.000 1.137 93 R CA 1.887 57.928 56.100 -0.099 0.000 0.951 93 R CB -0.115 30.130 30.300 -0.091 0.000 0.851 93 R HN 0.413 nan 8.270 nan 0.000 0.434 94 E N -0.553 119.507 120.200 -0.233 0.000 2.077 94 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 94 E C 1.889 178.439 176.600 -0.084 0.000 0.989 94 E CA 1.413 57.690 56.400 -0.205 0.000 0.800 94 E CB -0.192 29.324 29.700 -0.307 0.000 0.746 94 E HN 0.290 nan 8.360 nan 0.000 0.452 95 F N 1.095 121.036 119.950 -0.016 0.000 2.102 95 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 95 F C 2.375 178.166 175.800 -0.014 0.000 1.105 95 F CA 1.092 59.083 58.000 -0.015 0.000 1.239 95 F CB -0.728 38.263 39.000 -0.015 0.000 0.991 95 F HN -0.108 nan 8.300 nan 0.000 0.474 96 R N -0.013 120.584 120.500 0.161 0.000 2.081 96 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 96 R C 2.305 178.635 176.300 0.050 0.000 1.131 96 R CA 1.252 57.404 56.100 0.086 0.000 0.960 96 R CB -0.321 30.009 30.300 0.050 0.000 0.856 96 R HN 0.241 nan 8.270 nan 0.000 0.436 97 R N 0.309 120.827 120.500 0.031 0.000 2.096 97 R HA -0.008 4.331 4.340 -0.001 0.000 0.235 97 R C 0.315 176.632 176.300 0.028 0.000 1.127 97 R CA 0.680 56.790 56.100 0.016 0.000 0.968 97 R CB -0.190 30.108 30.300 -0.003 0.000 0.861 97 R HN 0.119 nan 8.270 nan 0.000 0.440 98 R N 0.000 120.531 120.500 0.052 0.000 2.786 98 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 98 R CA 0.000 56.134 56.100 0.057 0.000 0.921 98 R CB 0.000 30.324 30.300 0.040 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535